dithiopyr_CONF19_octanol

Title:	dithiopyr_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378524
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_CONF19_octanol
S	3.051717	0.492631	1.801515
S	-3.704908	0.630852	-0.662231
F	3.463979	-1.229762	-1.034473
F	2.724281	-2.869369	0.146979
F	2.193778	-2.714123	-1.928871
F	-2.876265	-2.379404	-1.378646
F	-3.096544	-2.224360	0.792069
O	2.920022	1.624277	-0.570077
O	-2.791892	0.686169	1.794042
N	0.074934	-1.974483	-0.506536
C	-0.002764	3.147982	-0.485339
C	-0.128556	2.142689	0.676757
C	-0.083115	0.693423	0.276012
C	1.148211	0.091190	-0.032718
C	-1.225193	-0.112945	0.203315
C	0.080136	4.554465	0.094849
C	-1.147515	3.041477	-1.480125
C	1.160555	-1.231128	-0.447482
C	-1.084306	-1.449722	-0.170474
C	2.422476	0.854238	0.206526
C	-2.562673	0.419132	0.641525
C	2.403434	-2.008086	-0.820968
C	-2.204377	-2.458882	-0.202329
C	4.499499	1.565651	1.860814
C	-5.136811	1.249775	0.239686
H	-1.045991	2.360379	1.222700
H	0.679684	2.330578	1.389584
H	0.925518	2.949759	-1.023927
H	0.930676	4.662313	0.770594
H	-0.823925	4.806640	0.654534
H	0.193629	5.296495	-0.697186
H	-1.015433	3.766416	-2.285545
H	-1.204702	2.056001	-1.944743
H	-2.109933	3.246358	-1.007636
H	-1.810961	-3.469701	-0.092043
H	4.221707	2.604410	1.694151
H	5.249108	1.255170	1.136151
H	4.915974	1.471005	2.862529
H	-5.917229	1.419630	-0.500009
H	-5.491337	0.518986	0.963152
H	-4.912281	2.191667	0.735529

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	1.752340
S1	C24	1.803042
S2	C25	1.801906
S2	C21	1.746226
F3	C22	1.332715
F4	C22	1.334793
F5	C22	1.330373
F6	C23	1.357008
F7	C23	1.356389
O8	C20	1.201509
O9	C21	1.205050
N10	C18	1.317056
N10	C19	1.316111
C11	C16	1.523708
C11	H28	1.091365
C11	C12	1.541721
C11	C17	1.520328
C12	C13	1.504338
C12	H26	1.089555
C12	H27	1.093927
C13	C14	1.405049
C13	C15	1.399949
C14	C20	1.504404
C14	C18	1.385896
C15	C21	1.504655
C15	C19	1.395185
C16	H29	1.091641
C16	H31	1.091242
C16	H30	1.092779
C17	H32	1.091643
C17	H34	1.091545
C17	H33	1.091010
C18	C22	1.512582
C19	C23	1.507971
C23	H35	1.090273
C24	H38	1.088964
C24	H36	1.088102
C24	H37	1.087864
C25	H39	1.088601
C25	H41	1.087858
C25	H40	1.087724

Solvation input


CPCM Dielectric	-0.02464476Eh
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	-2082.25952632	Eh
Nuclear Repulsion	2831.22774830	Eh
Electronic Energy	-4913.48727461	Eh
One Electron Energy	-8503.00738680	Eh
Two Electron Energy	3589.52011219	Eh
Potential Energy	-4158.34836641	Eh
Kinetic Energy	2076.08884009	Eh
Virial Ratio	2.00297227
Dispersion correction	-0.023854500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.93665	8.72691	-0.20973
y	45.91751	-44.34301	1.57450
z	6.90237	-6.16133	0.74104
μ [Debye]			4.45516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25952632	Eh
Final Single Point Energy	-2082.28338081
CPCM Dielectric	-0.02464476	Eh
Nuclear Repulsion	2831.2277483	Eh
Dispersion correction	-0.023854500	Eh

Report data

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