dithiopyr_CONF15_octanol

Title:	dithiopyr_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378527
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF15_octanol
S	3.220365	0.705304	1.595198
S	-3.590395	0.632719	-0.819981
F	3.327509	-1.455556	-1.157641
F	2.926870	-2.575657	0.637153
F	2.139153	-3.240856	-1.248160
F	-2.848934	-2.464162	-1.247901
F	-3.213450	-2.106893	0.880277
O	2.828262	1.425410	-0.903894
O	-2.842578	0.857025	1.688067
N	0.042547	-2.082812	-0.259743
C	-0.763816	3.035897	-0.376862
C	-0.101181	2.108910	0.657391
C	-0.059105	0.646526	0.300049
C	1.151011	0.001838	0.017387
C	-1.220532	-0.136729	0.264307
C	-0.140852	2.914364	-1.759596
C	-0.692814	4.468617	0.135883
C	1.139528	-1.359433	-0.262762
C	-1.111192	-1.496851	-0.005820
C	2.431663	0.791066	0.037673
C	-2.552823	0.481058	0.581917
C	2.395932	-2.163720	-0.517922
C	-2.265832	-2.464799	-0.021549
C	4.639361	1.787343	1.330261
C	-5.039390	1.408253	-0.080979
H	-0.622996	2.213384	1.610802
H	0.908972	2.477802	0.841001
H	-1.820603	2.773257	-0.463037
H	-0.201569	1.898033	-2.153383
H	0.909347	3.210742	-1.752974
H	-0.659034	3.564122	-2.466859
H	-1.199260	5.152079	-0.547858
H	-1.168127	4.569791	1.113422
H	0.342450	4.804787	0.232630
H	-1.925783	-3.475854	0.204715
H	4.319604	2.768367	0.985088
H	5.342156	1.349172	0.624926
H	5.129382	1.898166	2.296317
H	-4.793461	2.380296	0.340031
H	-5.760695	1.544225	-0.884356
H	-5.478601	0.767586	0.680042

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C20	1.747939
S1	C24	1.804037
S2	C25	1.801989
S2	C21	1.750678
F3	C22	1.333631
F4	C22	1.336333
F5	C22	1.326426
F6	C23	1.357920
F7	C23	1.356233
O8	C20	1.202594
O9	C21	1.203693
N10	C18	1.314022
N10	C19	1.318689
C11	C17	1.523363
C11	H28	1.092339
C11	C12	1.538853
C11	C16	1.521449
C12	H27	1.090964
C12	C13	1.505998
C12	H26	1.091878
C13	C14	1.399965
C13	C15	1.401313
C14	C20	1.504447
C14	C18	1.389847
C15	C21	1.502510
C15	C19	1.390991
C16	H29	1.091643
C16	H30	1.091239
C16	H31	1.091292
C17	H33	1.091669
C17	H32	1.091380
C17	H34	1.092768
C18	C22	1.513451
C19	C23	1.506773
C23	H35	1.090441
C24	H37	1.087847
C24	H38	1.088883
C24	H36	1.088024
C25	H39	1.087473
C25	H40	1.088202
C25	H41	1.087434

Solvation input


CPCM Dielectric	-0.02483158Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-2082.26043141	Eh
Nuclear Repulsion	2835.97858086	Eh
Electronic Energy	-4918.23901227	Eh
One Electron Energy	-8512.59444649	Eh
Two Electron Energy	3594.35543423	Eh
Potential Energy	-4158.36437156	Eh
Kinetic Energy	2076.10394015	Eh
Virial Ratio	2.00296541
Dispersion correction	-0.024182788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.40817	8.21455	-0.19362
y	46.92706	-45.25723	1.66984
z	2.65282	-1.97836	0.67446
μ [Debye]			4.60391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.26043141	Eh
Final Single Point Energy	-2082.2846142
CPCM Dielectric	-0.02483158	Eh
Nuclear Repulsion	2835.97858086	Eh
Dispersion correction	-0.024182788	Eh

Report data

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