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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.


Trajectory for freq id=49230 fnum=8  w(cm-1)= 168.2  - Generating xyzfile

JSmol: an open-source HTML5 viewer for chemical structures in 3D

Temperature= 298.15  freq(8)=  168.200 cm-1
  - contribution to thermal correction to enthalpy=    0.624 kcal/mol (  0.000995)
  - contribution to Entropy                       =    2.454 cal/mol-k

Frequencies:
 0.000 0.000 0.000 0.000 0.000 0.000 78.390 168.200 174.520 197.920
 266.820 271.010 332.870 353.510 476.100 486.990 492.150 511.990 538.310 597.530
 602.630 659.310 738.960 782.250 793.210 818.140 829.610 875.410 896.650 927.160
 977.150 990.550 1078.540 1098.840 1123.030 1175.310 1193.430 1219.180 1236.870 1260.280
 1297.600 1370.920 1386.610 1426.540 1477.150 1498.290 1544.110 1604.430 1635.950 1663.860
 3153.030 3176.100 3191.440 3209.030 3220.840 3232.440 3821.100


+---------------------------------+
| chemdb_freq - frequency program |
+---------------------------------+

mysql db        = TNT_Project
table name      = calculations
id              = 49230
fnum            = 8

iupac    = 5-bromonaphthalen-1-ol
mformula = Br1C10H7O1
inchi    = InChI=1S/C10H7BrO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H
inchikey = VVBDRNNSHAFBJW-UHFFFAOYSA-N
esmiles  = Oc1cccc2c1cccc2Br theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ}

calculation_type =  ovc
theory           =  dft
xc               =  b3lyp
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =   -3034.885435 Hartrees
enthalpy correct.=       0.151893 Hartrees
entropy          =         97.041 cal/mol-K
solvation energy =         -7.530 kcal/mol  solvation_type = COSMO



Trajectory for freq id=49230 fnum=8  w(cm-1)= 168.2  - Generating xyzfile


Finished


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Link to EMSL Arrows API
More information about EMSL Arrows

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

This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.