dithiopyr_CONF10_gas

Title:	dithiopyr_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378546
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_CONF10_gas
S	2.930511	0.830948	1.976259
S	-3.599170	0.645000	-0.804448
F	3.394684	-1.842071	0.199840
F	2.243944	-3.327626	-0.844672
F	2.883366	-1.550061	-1.871719
F	-2.835805	-2.379702	-1.414955
F	-3.187065	-2.218990	0.736977
O	3.060353	1.243677	-0.619846
O	-2.851467	0.769517	1.726850
N	0.062004	-2.039083	-0.395480
C	-0.626853	2.970966	-0.474765
C	-0.150733	2.098321	0.703477
C	-0.073124	0.632624	0.374064
C	1.150514	0.011030	0.112255
C	-1.230897	-0.151971	0.261273
C	0.264194	2.840097	-1.703379
C	-0.706605	4.422135	-0.016063
C	1.154291	-1.317348	-0.305614
C	-1.102521	-1.487470	-0.103689
C	2.442716	0.761159	0.285951
C	-2.569356	0.440103	0.609265
C	2.432794	-2.025798	-0.710636
C	-2.244979	-2.469067	-0.201719
C	4.477841	1.745705	1.823070
C	-5.084410	1.367382	-0.075250
H	-0.819567	2.243244	1.552334
H	0.823903	2.461034	1.033421
H	-1.634157	2.651656	-0.754837
H	0.317290	1.816821	-2.075726
H	1.283853	3.167747	-1.497233
H	-0.122125	3.457360	-2.515059
H	-1.082204	5.062071	-0.815076
H	-1.370077	4.539990	0.841827
H	0.277845	4.799549	0.269389
H	-1.871567	-3.486122	-0.068905
H	5.194514	1.192037	1.221920
H	4.869978	1.864646	2.830520
H	4.312787	2.725998	1.383423
H	-4.952770	1.468048	0.999908
H	-5.261589	2.346996	-0.511644
H	-5.933630	0.719601	-0.276064

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	1.760669
S1	C24	1.804017
S2	C25	1.805409
S2	C21	1.760990
F3	C22	1.337144
F4	C22	1.322266
F5	C22	1.333212
F6	C23	1.352406
F7	C23	1.353224
O8	C20	1.197818
O9	C21	1.198790
N10	C18	1.312276
N10	C19	1.321188
C11	C17	1.524027
C11	H28	1.093188
C11	C12	1.541575
C11	C16	1.523346
C12	H26	1.090367
C12	H27	1.091027
C12	C13	1.504262
C13	C14	1.397216
C13	C15	1.403121
C14	C20	1.504211
C14	C18	1.392558
C15	C21	1.504368
C15	C19	1.390408
C16	H31	1.090450
C16	H30	1.090667
C16	H29	1.090209
C17	H33	1.090899
C17	H32	1.090419
C17	H34	1.092276
C18	C22	1.516745
C19	C23	1.509421
C23	H35	1.091548
C24	H36	1.086991
C24	H37	1.087600
C24	H38	1.086971
C25	H40	1.086957
C25	H39	1.087855
C25	H41	1.086794

Total SCF energy

	Value	Units
Total Energy	-2082.23990416	Eh
Nuclear Repulsion	2837.55669550	Eh
Electronic Energy	-4919.79659966	Eh
One Electron Energy	-8515.40732047	Eh
Two Electron Energy	3595.61072081	Eh
Potential Energy	-4158.39170771	Eh
Kinetic Energy	2076.15180355	Eh
Virial Ratio	2.00293240
Dispersion correction	-0.023993498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93802	7.66385	-0.27417
y	45.42518	-44.12970	1.29548
z	4.51950	-3.95795	0.56155
μ [Debye]			3.65594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.23990416	Eh
Final Single Point Energy	-2082.26389766
Nuclear Repulsion	2837.5566955	Eh
Dispersion correction	-0.023993498	Eh

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