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The id(s) for emsiles = NC(=O)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 35626
Use id=% instead of esmiles to print other entries.
mformula = C1H4N2O1
iupac = urea
PubChem = 1176
PubChem LCSS = 1176
cas = 57-13-6
kegg = C00086 D00023
synonyms = urea; carbamide; Carbonyldiamide; Isourea; 57-13-6; Ureophil; Carbonyldiamine; Carbamimidic acid; Ureaphil; Carbaderm; Pseudourea; Calmurid; Carbonyl diamide; Pastaron; Urepearl; Carbamide resin; Ultra Mide; Urea solution; Varioform ii; Aqua Care; carmol; Harnstoff; Mocovina; B-I-K; Supercel 3000; Urea-13C; Prespersion, 75 urea; Aqua Care HP; Nutraplus; Polyurea; Ureacin-10 lotion; Ureacin-20; Ureacin-40 Creme; Hyanit; Carbonyl Diamine; Caswell No. 902; Mocovina [Czech]; Harnstoff [German]; Carbamimic acid; Bubber shet; Elaqua xx; NCI-C02119; CCRIS 989; Aquacare; Helicosol; HSDB 163; Urepeal; Ureum; Pastaron soft; Antisepsis bolus; Sterile Urea; Aquacare HP; Urepeal L; beta-I-k; NSC 34375; Pastaron 10; Pastaron 20; Carbamex 330mgms; Pastaron (TN); Pastaron 20 soft; Benural 70; EPA Pesticide Chemical Code 085702; Carmol 40; Urederm Cream 10%; Rubinol ST 010; UNII-8W8T17847W; UR; Optigen 1200; Urea [JAN]; AI3-01202; UREA, ACS; EINECS 200-315-5; CH4N2O; Uremol 10 Lotion 10%; Carbamide: Carbonyl diamide; diaminomethanone; E927b; CHEBI:16199; MFCD00008022; URE; NCGC00090892-01; UREA, ULTRA PURE; Urea-12C; DSSTox_CID_1426; DSSTox_RID_76155; DSSTox_GSID_21426; 4744-36-9; ARF; CAS-57-13-6; 37955-36-5; aminoketone; diaminomethanae; uree; Isoharnstoff; Superprill; Cerovel; Karbamid; Keralac; Remeven; Uramaxin; Uroderm; Aluvea; Lotion; Urevaz; Utopic; amino ketone; amino-ketone; Calmurid Crm; Uramaxin Pads; Urea homopolymer; Urea, ultrapure; Cem-urea; Umecta Urea; Uramaxin Gt; Uramaxin Ts; Yougreen F; hydroxyformamidine; X-viate; Carb-O-philic; Umecta Pd Urea; Urea, homopolymer; Gehwol Med Callus; Gehwol Med Lipidro; Gordons Urea 40; Umecta Mousse Urea; carbonamidimidic acid; Ultra Mide 25; Uree 20 Cream; Prespersion 75 urea; Velvelan Crm 10%; Velvelan Lot 10%; Cerovel (Salt/Mix); Panafil (Salt/Mix); Urea |Carbonyldiamide; Urea 47% Cream; Urisec 22% Crm; Dermaflex Crm 10%; Urisec Lotion 12%; Urea (USP); Spectrum_000672; Urea [USP:JAN]; UREA ULTRA PURE; Pylori-chek breath test; URE (CHRIS Code); Dermal therapy-heel care; Rea Lo 39; Rea Lo 40; AC1L1AWB; WLN: ZVZ; Carbamimidic acid (VAN); Spectrum2_001192; Spectrum3_001791; Spectrum4_001168; Spectrum5_001862; Urea (JP15/USP); Urea (JP17/USP); UREA REAGENT GRADE; Urea (8CI,9CI); Uremol 10 Crm 10%; Dermal therapy-finger care; Eucerin 10% Urea Lotion; Uremol 10 Cream 10%; Uremol 20 Cream 20%; Breathtek ubt for h-pylori; CHEMBL985; AC1Q50ED; H2NC(O)NH2; H2N-C(OH)=NH; UREA, U.S.P.; BSPBio_003341; Eucerin Lotion 10% D'uree; KBioGR_001775; KBioSS_001152; KSC269M1N; MLS001076688; DivK1c_000086; H2N-C(=NH)-OH; HO-C(=NH)-NH2; SPECTRUM1500604; U0631_SIGMA; U1250_SIGMA; U4128_SIGMA; U4883_SIGMA; U4884_SIGMA; U5378_SIGMA; U6504_SIGMA; U7129_SIGMA; SPBio_001263; (NH2)2CO; 299367_ALDRICH; 33247_RIEDEL; GTPL4539; U1250_SIAL; U5128_SIAL; Dermaflex 20 Urea Cream 20%; DTXSID4021426; Gehwol Fusskraft Callus Softener; Urea, Molecular Biology Reagent; 51456_FLUKA; 51456_SIGMA; 51457_FLUKA; 51457_SIGMA; 51459_FLUKA; 51460_FLUKA; 51465_FLUKA; BDBM24961; CHEBI:48376; CTK1G9616; HMDB00294; HMS500E08; KBio1_000086; KBio2_001152; KBio2_003720; KBio2_006288; KBio3_002843; (C-H4-N2-O)x-; BIU4110; NINDS_000086; ZX-AFC000794; 33247_SIAL; 51459_SIAL; 51460_SIAL; HMS1921I17; HMS2092C08; HMS2232P21; LTBB002324; Pharmakon1600-01500604; NSC34375; ZINC8214514; ZX-AT019125; Tox21_111036; Tox21_202158; Tox21_300035; c0165; CCG-40265; GE3329; NSC-34375; NSC757375; ZINC08214514; AKOS009031424; 8W8T17847W; BBV-204445; DB03904; FCH2254399; LS-1389; MCULE-8513891094; NSC-757375; OR59884; RL04158; TRA0028387; IDI1_000086; Dermal therapy-hand elbow and knee cream; NCGC00090892-02; NCGC00090892-03; NCGC00090892-04; NCGC00090892-05; NCGC00090892-06; NCGC00254181-01; NCGC00259707-01; Simply botanical sensations healing hands; AN-23576; BT000101; IN005621; IN015402; OR079749; OR272604; OR287044; SC-81784; SMR000499585; AB1002498; BB0269740; TR-019977; B7781; FT-0645129; FT-0675738; U0073; U0077; C00086; D00023; EC 200-315-5; Murine ear wax removal system/murine ear drops; AB00052123_05; I14-0449; InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4; F0001-1490; 6E4EB293-4363-4D38-BF3B-1397372C31E5; 173144-80-4; 173994-65-5; 174693-33-5; 175276-38-7; 30535-50-3; 860639-56-1; SEE THE TAUTOMERIC FORM UREA [57-13-6] FOR THE UNSUBSTITUTED COMPOUND,ITS N-SUBSTITUTEDDERIVATIVES AND THEIR SALTS CARBAMIMIDIC ACID
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 35626
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-12-1-16:36:12 (download)
homo-restricted.cube-2016-12-1-16:36:12 (download)
mo_orbital_nwchemarrows.out-339282-2018-9-13-10:37:52 (download)
image_resset: api/image_reset/35626
Calculation performed by gorgon
Numbers of cpus used for calculation = 1
Calculation walltime = 9089.400000 seconds (0 days 2 hours 31 minutes 29 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 35626
iupac = urea
mformula = C1H4N2O1
inchi = InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
inchikey = XSQUKJJJFZCRTK-UHFFFAOYSA-N
esmiles = NC(=O)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -225.359357 Hartrees
enthalpy correct.= 0.068976 Hartrees
entropy = 66.518 cal/mol-K
solvation energy = -12.129 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.851 kcal/mol
Honig cavity dispersion = 4.955 kcal/mol
ASA solvent accesible surface area = 198.208 Angstrom2
ASA solvent accesible volume = 182.344 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 8
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 C2 1.38464
2 Stretch N1 H5 1.00662
3 Stretch N1 H6 1.00658
4 Stretch C2 O3 1.21576
5 Stretch C2 N4 1.38519
6 Stretch N4 H7 1.00680
7 Stretch N4 H8 1.00660
8 Bend C2 N1 H5 113.42266
9 Bend C2 N1 H6 118.31447
10 Bend H5 N1 H6 114.76030
11 Bend N1 C2 O3 122.84092
12 Bend N1 C2 N4 114.30592
13 Bend O3 C2 N4 122.85317
14 Bend C2 N4 H7 118.21550
15 Bend C2 N4 H8 113.33428
16 Bend H7 N4 H8 114.64268
17 Dihedral N1 C2 N4 H7 -27.42665
18 Dihedral N1 C2 N4 H8 -165.73937
19 Dihedral O3 C2 N1 H5 14.20244
20 Dihedral O3 C2 N1 H6 152.95459
21 Dihedral O3 C2 N4 H7 152.57807
22 Dihedral O3 C2 N4 H8 14.26535
23 Dihedral N4 C2 N1 H5 -165.79283
24 Dihedral N4 C2 N1 H6 -27.04069
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 35626
iupac = urea
mformula = C1H4N2O1
InChI = InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
smiles = NC(=O)N
esmiles = NC(=O)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 14.94 eV
---- ----
----------
----------
---- ----
----------
--- -- ---
--- -- ---
---- ----
--- -- ---
-- -- -- -
----------
--- -- ---
--- -- ---
---------- LUMO= -0.30 eV
HOMO= -7.86 eV ++++ ++++
++++++++++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
-29.20 eV ++++++++++
spin eig occ ---------------------------- restricted -29.20 2.00 restricted -25.38 2.00 restricted -24.14 2.00 restricted -16.84 2.00 restricted -15.14 2.00 restricted -14.76 2.00 restricted -12.83 2.00 restricted -12.28 2.00 restricted -12.16 2.00 restricted -8.41 2.00 restricted -7.88 2.00 restricted -7.86 2.00 restricted -0.30 0.00 restricted 0.35 0.00 restricted 0.65 0.00 restricted 0.81 0.00 restricted 1.42 0.00 restricted 1.58 0.00 restricted 1.74 0.00 restricted 2.13 0.00 restricted 3.02 0.00 restricted 3.39 0.00 restricted 3.64 0.00 restricted 3.65 0.00 restricted 3.94 0.00 restricted 4.29 0.00 restricted 4.58 0.00 restricted 5.02 0.00 restricted 5.43 0.00 restricted 5.52 0.00 restricted 5.86 0.00 restricted 6.17 0.00 restricted 6.67 0.00 restricted 6.69 0.00 restricted 7.03 0.00 restricted 7.87 0.00 restricted 8.28 0.00 restricted 8.30 0.00 restricted 10.44 0.00 restricted 11.38 0.00 restricted 13.56 0.00 restricted 13.59 0.00 restricted 14.94 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 24 Total number of negative frequencies = 0 Number of lowest frequencies = 3 (frequency threshold = 500 ) Exact dos norm = 18.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 18.00 3.00 18.00 50.00 18.00 3.00 18.00 100.00 18.00 3.00 18.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 39.930 kcal/mol ( 0.063632) vibrational contribution to enthalpy correction = 40.914 kcal/mol ( 0.065201) vibrational contribution to Entropy = 4.597 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.065202 kcal/mol ( 40.915 kcal/mol)
- model vibrational DOS enthalpy correction = 0.065207 kcal/mol ( 40.918 kcal/mol)
- vibrational DOS Entropy = 0.000007 ( 4.601 cal/mol-k)
- model vibrational DOS Entropy = 0.000007 ( 4.604 cal/mol-k)
- original gas Energy = -225.359357 (-141415.130 kcal/mol)
- original gas Enthalpy = -225.290381 (-141371.847 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -225.290380 (-141371.847 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -225.290375 (-141371.844 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000106 ( 66.518 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000106 ( 66.521 cal/mol-k,delta= 0.003)
- model DOS gas Entropy = 0.000106 ( 66.525 cal/mol-k,delta= 0.007)
- original gas Free Energy = -225.321985 (-141391.679 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -225.321986 (-141391.680 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -225.321983 (-141391.678 kcal/mol, delta= 0.001)
- original sol Free Energy = -225.341314 (-141403.808 kcal/mol)
- unadjusted DOS sol Free Energy = -225.341315 (-141403.809 kcal/mol)
- model DOS sol Free Energy = -225.341312 (-141403.807 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.065221 kcal/mol ( 40.926 kcal/mol)
- model vibrational DOS enthalpy correction = 0.065221 kcal/mol ( 40.926 kcal/mol)
- vibrational DOS Entropy = 0.000007 ( 4.684 cal/mol-k)
- model vibrational DOS Entropy = 0.000007 ( 4.684 cal/mol-k)
- original gas Energy = -225.359357 (-141415.130 kcal/mol)
- original gas Enthalpy = -225.290381 (-141371.847 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -225.290361 (-141371.835 kcal/mol, delta= 0.012)
- model DOS gas Enthalpy = -225.290361 (-141371.835 kcal/mol, delta= 0.012)
- original gas Entropy = 0.000106 ( 66.518 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000106 ( 66.604 cal/mol-k,delta= 0.086)
- model DOS gas Entropy = 0.000106 ( 66.604 cal/mol-k,delta= 0.086)
- original gas Free Energy = -225.321985 (-141391.679 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -225.322007 (-141391.693 kcal/mol, delta= -0.014)
- model DOS gas Free Energy = -225.322007 (-141391.693 kcal/mol, delta= -0.014)
- original sol Free Energy = -225.341314 (-141403.808 kcal/mol)
- unadjusted DOS sol Free Energy = -225.341336 (-141403.822 kcal/mol)
- model DOS sol Free Energy = -225.341336 (-141403.822 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.065278 kcal/mol ( 40.963 kcal/mol)
- model vibrational DOS enthalpy correction = 0.065278 kcal/mol ( 40.963 kcal/mol)
- vibrational DOS Entropy = 0.000008 ( 4.961 cal/mol-k)
- model vibrational DOS Entropy = 0.000008 ( 4.961 cal/mol-k)
- original gas Energy = -225.359357 (-141415.130 kcal/mol)
- original gas Enthalpy = -225.290381 (-141371.847 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -225.290304 (-141371.799 kcal/mol, delta= 0.048)
- model DOS gas Enthalpy = -225.290304 (-141371.799 kcal/mol, delta= 0.048)
- original gas Entropy = 0.000106 ( 66.518 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000107 ( 66.882 cal/mol-k,delta= 0.364)
- model DOS gas Entropy = 0.000107 ( 66.882 cal/mol-k,delta= 0.364)
- original gas Free Energy = -225.321985 (-141391.679 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -225.322082 (-141391.740 kcal/mol, delta= -0.060)
- model DOS gas Free Energy = -225.322081 (-141391.740 kcal/mol, delta= -0.060)
- original sol Free Energy = -225.341314 (-141403.808 kcal/mol)
- unadjusted DOS sol Free Energy = -225.341410 (-141403.869 kcal/mol)
- model DOS sol Free Energy = -225.341410 (-141403.869 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.480
2 -0.000 0.450
3 -0.000 0.326
4 0.000 1.274
5 0.000 0.119
6 0.000 0.276
7 375.370 8.264
8 461.620 11.826
9 473.200 7.453
10 538.800 26.918
11 567.080 9.313
12 581.740 12.451
13 778.590 7.328
14 954.060 0.866
15 1051.280 5.233
16 1187.860 0.830
17 1405.900 33.479
18 1635.170 12.755
19 1637.790 13.441
20 1780.890 68.201
21 3574.260 6.252
22 3585.110 3.852
23 3676.330 4.278
24 3679.530 4.335
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = XSQUKJJJFZCRTK-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
15529 -20.823 -21.374 -22.587 33.755 11.169 AB + C --> AC + B "NC(N)=O + [OH-] --> NC([NH-])=O + O"
15128 -60.181 -59.025 -61.006 36.644 -24.362 AB + CD --> AD + BC "N/C(N)=N\N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
15127 -60.181 -59.025 -61.006 36.644 -24.362 AB + CD --> AD + BC "N/C(N)=N\N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
15126 -60.181 -59.025 -61.006 36.644 -24.362 AB + CD --> AD + BC "N/C(N)=N\N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
15125 -60.181 -59.025 -61.006 36.644 -24.362 AB + CD --> AD + BC "N/C(N)=N\N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
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KEYWORDs -
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chinese_room: :chinese_room
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nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
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useallentries
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eigenvalues: :eigenvalues
frequencies: :frequencies
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xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
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method: ... :method
method: ... :method
...
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... xyz data ...
:xyzdata
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findreplace: old text | new text :findreplace
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fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
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