dithiopyr_CONF9_octanol

Title:	dithiopyr_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378513
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_CONF9_octanol
S	3.281311	1.262803	-0.760023
S	-3.185850	0.506346	1.865924
F	3.361810	-1.721003	0.553012
F	2.237271	-3.414784	-0.134440
F	2.961007	-1.972145	-1.550275
F	-2.705954	-1.972742	-2.034386
F	-3.278115	-2.267103	0.051607
O	2.646012	0.929423	1.766950
O	-3.365410	0.655910	-0.749334
N	0.077916	-2.031946	-0.508774
C	-0.792610	3.001154	-0.324021
C	-0.270315	2.053401	0.770713
C	-0.149519	0.611255	0.356025
C	1.100250	-0.013841	0.229003
C	-1.277493	-0.160350	0.055675
C	0.094355	2.998302	-1.560552
C	-0.910389	4.403565	0.258648
C	1.149819	-1.337436	-0.188801
C	-1.105813	-1.466111	-0.399337
C	2.351520	0.726884	0.617442
C	-2.674386	0.380071	0.196623
C	2.440698	-2.117729	-0.328999
C	-2.241955	-2.362352	-0.819067
C	4.695970	2.028773	0.053753
C	-4.849886	1.171630	1.665325
H	-0.930078	2.115673	1.638734
H	0.691516	2.433941	1.113242
H	-1.793185	2.686538	-0.626870
H	1.103122	3.343046	-1.325891
H	-0.312805	3.664093	-2.323387
H	0.176578	2.007128	-2.010644
H	-1.305342	5.100495	-0.482277
H	-1.579787	4.425299	1.120832
H	0.062267	4.781855	0.582313
H	-1.920256	-3.402431	-0.877244
H	5.250858	1.299443	0.640141
H	4.385640	2.860564	0.682503
H	5.340690	2.408328	-0.737567
H	-4.830088	2.138917	1.167645
H	-5.485045	0.479097	1.117238
H	-5.254306	1.300779	2.668081

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	C24	1.802832
S1	C20	1.746176
S2	C25	1.803291
S2	C21	1.750459
F3	C22	1.335583
F4	C22	1.327248
F5	C22	1.335452
F6	C23	1.357973
F7	C23	1.356751
O8	C20	1.203792
O9	C21	1.203510
N10	C18	1.316702
N10	C19	1.316571
C11	C12	1.539308
C11	C17	1.523198
C11	H28	1.091719
C11	C16	1.521750
C12	H27	1.089613
C12	C13	1.505438
C12	H26	1.092074
C13	C14	1.403140
C13	C15	1.399253
C14	C20	1.505070
C14	C18	1.388856
C15	C21	1.504404
C15	C19	1.393385
C16	H29	1.091570
C16	H31	1.091682
C16	H30	1.091318
C17	H33	1.091754
C17	H32	1.091178
C17	H34	1.092667
C18	C22	1.514887
C19	C23	1.506732
C23	H35	1.090247
C24	H37	1.087891
C24	H36	1.087968
C24	H38	1.088996
C25	H39	1.087990
C25	H41	1.088924
C25	H40	1.087855

Solvation input


CPCM Dielectric	-0.02601942Eh
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	-2082.26014361	Eh
Nuclear Repulsion	2836.88050528	Eh
Electronic Energy	-4919.14064889	Eh
One Electron Energy	-8514.34812548	Eh
Two Electron Energy	3595.20747659	Eh
Potential Energy	-4158.35421468	Eh
Kinetic Energy	2076.09407106	Eh
Virial Ratio	2.00297004
Dispersion correction	-0.024144868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55458	8.67208	0.11750
y	45.91721	-44.01161	1.90560
z	5.20177	-4.47158	0.73019
μ [Debye]			5.19565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.26014361	Eh
Final Single Point Energy	-2082.28428848
CPCM Dielectric	-0.02601942	Eh
Nuclear Repulsion	2836.88050528	Eh
Dispersion correction	-0.024144868	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License