3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = P theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} are: 73758
Use id=% instead of esmiles to print other entries.
mformula = H4P1
iupac = phosphane cation
PubChem = 24404
PubChem LCSS = 24404
cas = 7803-51-2
synonyms = 7803-51-2; FW6947296I; Phosphine; phosphane; Hydrogen phosphide; Phosphorus trihydride; Phosphorus hydride; Phosphorwasserstoff; Fosforowodor; Gas-Ex-B; RCRA waste number P096; Trihydrogen phosphide; Phosphene; trihydridophosphorus; UN 2199; UNII-FW6947296I; CHEBI:30278; PH3; Phosphoretted hydrogen; Fosforowodor [Polish]; fosfina; MFCD00133771; Phosphorwasserstoff [German]; Phosphorus monohydride; HSDB 1233; EINECS 232-260-8; UN2199; RCRA waste no. P096; fosfano; fosforo; phosphore; Phosphor; Phosphorus red; CCRIS 8578; hydrogen phosphine; Phosphorous (Red); 15P; Phosphorus, red, CP; Phosphorus, red, puriss.; DEA Code 6795; DEA Code 6796; Phosphorus hydride (PH3); EC 232-260-8; Phosphorous (White or Yellow); Phosphorus, red, >=97.0%; CHEMBL2227836; DTXSID1024382; DTXSID2021157; CHEBI:28659; [PH3]; MFCD00011435; AKOS004909650; Phosphine [UN2199] [Poison gas]; Black Phosphorus, Crystal, 99.995%; DB14151; Phosphine, electronic grade, >=99.9995%; Y1337; Phosphorus powder, -100 mesh, red amorphous; Phosphorus, red, >=99.99% trace metals basis; 803P512; Phosphorus, red, powder, 99% trace metals basis; Q207877; Phosphorus, red, lumps, 99.999% trace metals basis; Q27110342; Q27110349; Q60998683; Phosphorus, Oil based standard solution, Specpure?, P 1000?g/g; Phosphorus, Oil based standard solution, Specpure?, P 5000?g/g
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 = 73758
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-884639-2022-5-8-7:43:20 (download)
lumo-restricted.cube-884639-2022-5-8-7:43:20 (download)
mo_orbital_tifany-162489.out00-840107-2022-7-18-8:40:59 (download)
image_resset: api/image_reset/73758
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 153.500000 seconds (0 days 0 hours 2 minutes 33 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73758
iupac = phosphane cation
mformula = H4P1
inchi = InChI=1S/H3P/h1H3
inchikey = VBQCHPIMZGQLAZ-UHFFFAOYSA-N
esmiles = P theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 1 1
energy = -343.484489 Hartrees
enthalpy correct.= 0.038831 Hartrees
entropy = 53.497 cal/mol-K
solvation energy = -70.931 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.669 kcal/mol
Honig cavity dispersion = 4.043 kcal/mol
ASA solvent accesible surface area = 161.739 Angstrom2
ASA solvent accesible volume = 145.715 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 5
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch P1 H2 1.39691
2 Stretch P1 H3 1.39691
3 Stretch P1 H4 1.39692
4 Stretch P1 H5 1.39692
5 Bend H2 P1 H3 109.47085
6 Bend H2 P1 H4 109.47108
7 Bend H2 P1 H5 109.47170
8 Bend H3 P1 H4 109.47102
9 Bend H3 P1 H5 109.47131
10 Bend H4 P1 H5 109.47135
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73758
iupac = phosphane cation
mformula = H4P1
InChI = InChI=1S/H3P/h1H3
smiles = P
esmiles = P theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 53.98 eV
--- -- ---
--- -- ---
-- -- -- -
----------
---- ----
--- -- ---
6 - - - -
---- ----
--- -- ---
--- -- ---
---- ----
----------
-- -- -- -
--- -- ---
-- -- -- - LUMO= -0.63 eV
HOMO= -12.84 eV +++ ++ +++
-20.17 eV ++++++++++
spin eig occ ---------------------------- restricted -20.17 2.00 restricted -12.86 2.00 restricted -12.85 2.00 restricted -12.84 2.00 restricted -0.63 0.00 restricted -0.39 0.00 restricted -0.38 0.00 restricted -0.38 0.00 restricted 1.08 0.00 restricted 1.09 0.00 restricted 1.10 0.00 restricted 2.44 0.00 restricted 2.77 0.00 restricted 2.78 0.00 restricted 2.78 0.00 restricted 4.11 0.00 restricted 5.53 0.00 restricted 5.54 0.00 restricted 6.81 0.00 restricted 6.82 0.00 restricted 6.83 0.00 restricted 10.83 0.00 restricted 10.84 0.00 restricted 10.84 0.00 restricted 11.14 0.00 restricted 12.08 0.00 restricted 17.14 0.00 restricted 17.15 0.00 restricted 17.18 0.00 restricted 17.65 0.00 restricted 17.66 0.00 restricted 17.66 0.00 restricted 23.37 0.00 restricted 23.38 0.00 restricted 23.38 0.00 restricted 26.57 0.00 restricted 26.58 0.00 restricted 32.87 0.00 restricted 34.03 0.00 restricted 34.64 0.00 restricted 34.65 0.00 restricted 34.65 0.00 restricted 43.76 0.00 restricted 43.77 0.00 restricted 43.77 0.00 restricted 51.36 0.00 restricted 51.36 0.00 restricted 51.36 0.00 restricted 53.98 0.00 restricted 53.98 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 15 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 9.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 9.00 0.00 9.00 50.00 9.00 0.00 9.00 100.00 9.00 0.00 9.00 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 = 21.900 kcal/mol ( 0.034899) vibrational contribution to enthalpy correction = 21.998 kcal/mol ( 0.035056) vibrational contribution to Entropy = 0.395 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 = 0.035056 kcal/mol ( 21.998 kcal/mol)
- model vibrational DOS enthalpy correction = 0.035056 kcal/mol ( 21.998 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.395 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.395 cal/mol-k)
- original gas Energy = -343.484489 (-215539.769 kcal/mol)
- original gas Enthalpy = -343.445658 (-215515.402 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -343.445657 (-215515.402 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -343.445657 (-215515.402 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- original gas Free Energy = -343.471076 (-215531.352 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -343.471076 (-215531.352 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -343.471076 (-215531.352 kcal/mol, delta= -0.000)
- original sol Free Energy = -343.584112 (-215602.284 kcal/mol)
- unadjusted DOS sol Free Energy = -343.584112 (-215602.284 kcal/mol)
- model DOS sol Free Energy = -343.584112 (-215602.284 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.035058 kcal/mol ( 21.999 kcal/mol)
- model vibrational DOS enthalpy correction = 0.035058 kcal/mol ( 21.999 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.403 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.403 cal/mol-k)
- original gas Energy = -343.484489 (-215539.769 kcal/mol)
- original gas Enthalpy = -343.445658 (-215515.402 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -343.445655 (-215515.400 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -343.445655 (-215515.400 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.505 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000085 ( 53.505 cal/mol-k,delta= 0.008)
- original gas Free Energy = -343.471076 (-215531.352 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -343.471077 (-215531.353 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -343.471077 (-215531.353 kcal/mol, delta= -0.001)
- original sol Free Energy = -343.584112 (-215602.284 kcal/mol)
- unadjusted DOS sol Free Energy = -343.584113 (-215602.284 kcal/mol)
- model DOS sol Free Energy = -343.584113 (-215602.284 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.035067 kcal/mol ( 22.005 kcal/mol)
- model vibrational DOS enthalpy correction = 0.035067 kcal/mol ( 22.005 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.427 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.427 cal/mol-k)
- original gas Energy = -343.484489 (-215539.769 kcal/mol)
- original gas Enthalpy = -343.445658 (-215515.402 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -343.445646 (-215515.395 kcal/mol, delta= 0.007)
- model DOS gas Enthalpy = -343.445646 (-215515.395 kcal/mol, delta= 0.007)
- original gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.529 cal/mol-k,delta= 0.032)
- model DOS gas Entropy = 0.000085 ( 53.529 cal/mol-k,delta= 0.032)
- original gas Free Energy = -343.471076 (-215531.352 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -343.471080 (-215531.355 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -343.471080 (-215531.355 kcal/mol, delta= -0.002)
- original sol Free Energy = -343.584112 (-215602.284 kcal/mol)
- unadjusted DOS sol Free Energy = -343.584116 (-215602.286 kcal/mol)
- model DOS sol Free Energy = -343.584116 (-215602.286 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.167
2 -0.000 19.863
3 -0.000 0.125
4 0.000 20.608
5 0.000 0.411
6 0.000 20.977
7 990.960 6.068
8 991.330 5.596
9 998.910 2.078
10 1137.680 0.139
11 1138.550 0.246
12 2477.860 0.002
13 2525.140 24.292
14 2531.770 23.898
15 2534.100 25.531
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VBQCHPIMZGQLAZ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
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
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
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