fomesafen_CONF22_octanol

Title:	fomesafen_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467290
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H9ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fomesafen_CONF22_octanol
Cl	-3.012923	2.979078	1.830298
S	3.019975	-2.464894	0.195624
F	-5.942238	-1.528748	-0.526736
F	-6.395546	0.453120	-1.227995
F	-5.248181	-0.888754	-2.454724
O	-0.703881	1.379626	1.207805
O	4.402419	0.279722	2.297524
O	1.591144	-2.524104	0.546705
O	3.294732	-2.064438	-1.194593
O	4.245327	0.949201	-2.504746
O	5.160143	0.423976	-0.652142
N	3.904505	-1.664237	1.274576
N	4.202652	0.750004	-1.312627
C	2.752618	0.416341	0.645604
C	0.498462	1.239691	0.572832
C	2.933954	0.923967	-0.635442
C	1.513679	0.589752	1.246738
C	3.781493	-0.350482	1.447623
C	-1.815256	0.907395	0.596398
C	0.693259	1.760519	-0.700414
C	1.920946	1.598193	-1.305783
C	-4.174775	0.020974	-0.571272
C	-3.011355	1.580206	0.824347
C	-1.811301	-0.227676	-0.204986
C	-4.190654	1.137990	0.251579
C	-2.985639	-0.665857	-0.787317
C	3.677542	-4.097321	0.418748
C	-5.439192	-0.479887	-1.194241
H	1.329271	0.185400	2.234044
H	-0.100619	2.286419	-1.214338
H	2.082290	2.002518	-2.294590
H	-0.894381	-0.782109	-0.365297
H	-5.103290	1.684781	0.445730
H	-2.956018	-1.551924	-1.407452
H	4.742014	-4.100788	0.195045
H	3.515971	-4.420426	1.444988
H	3.157386	-4.769624	-0.262400

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.723016
S2	C27	1.773978
S2	O9	1.472603
S2	O8	1.472522
S2	N12	1.608596
F3	C28	1.341167
F4	C28	1.336508
F5	C28	1.338833
O6	C19	1.353505
O6	C15	1.366895
O7	C18	1.226800
O10	N13	1.209400
O11	N13	1.208025
N12	C18	1.330800
N13	C16	1.448598
C14	C16	1.389837
C14	C17	1.387949
C14	C18	1.513220
C15	C20	1.389375
C15	C17	1.381027
C16	C21	1.389289
C17	H29	1.082719
C19	C23	1.391146
C19	C24	1.389467
C20	H30	1.082096
C20	C21	1.378418
C21	H31	1.080393
C22	C26	1.390128
C22	C28	1.495895
C22	C25	1.387466
C23	C25	1.383606
C24	C26	1.382093
C24	H32	1.083438
C25	H33	1.081471
C26	H34	1.081924
C27	H36	1.087966
C27	H35	1.087730
C27	H37	1.089273

Solvation input


CPCM Dielectric	-0.10516430Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2296.04552449	Eh
Nuclear Repulsion	3039.23969066	Eh
Electronic Energy	-5335.28521515	Eh
One Electron Energy	-9231.49351573	Eh
Two Electron Energy	3896.20830057	Eh
Potential Energy	-4585.32499396	Eh
Kinetic Energy	2289.27946947	Eh
Virial Ratio	2.00295554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.02550	-32.91402	-6.88853
y	-10.95877	11.89669	0.93792
z	0.36604	-1.63845	-1.27240
μ [Debye]			17.96433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.04552449	Eh
Dispersion correction	-0.02167672	Eh
Final Single Point Energy	-2296.06720121	Eh
CPCM Dielectric	-0.1051643	Eh
Nuclear Repulsion	3039.23969066	Eh

Report data

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