dithiopyr_CONF16_gas

Title:	dithiopyr_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378543
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_CONF16_gas
S	3.324637	1.170527	-0.793393
S	-3.196184	0.393004	1.931493
F	3.317288	-1.692201	0.622318
F	2.188288	-3.397449	-0.028856
F	2.944501	-2.006218	-1.480438
F	-2.777073	-1.919192	-1.977945
F	-3.275498	-2.284321	0.116761
O	2.583617	1.072853	1.724377
O	-3.387174	0.800486	-0.657871
N	0.048361	-2.010654	-0.477868
C	-0.735438	3.017635	-0.444256
C	-0.327588	2.091811	0.718627
C	-0.178386	0.643731	0.337703
C	1.074221	0.020994	0.220152
C	-1.307044	-0.132614	0.059924
C	0.313994	3.064022	-1.544879
C	-1.002147	4.412454	0.109877
C	1.122225	-1.314732	-0.165110
C	-1.134761	-1.442841	-0.380353
C	2.324978	0.769298	0.593424
C	-2.698539	0.412029	0.242120
C	2.409630	-2.112451	-0.263740
C	-2.274941	-2.336701	-0.794790
C	4.740668	1.911970	0.041560
C	-4.869581	1.047507	1.772590
H	-1.081745	2.164458	1.505821
H	0.591889	2.471036	1.163012
H	-1.663934	2.647042	-0.883560
H	1.267996	3.439585	-1.170961
H	-0.009631	3.723638	-2.350773
H	0.496086	2.083557	-1.986500
H	-1.324802	5.091503	-0.679773
H	-1.782120	4.399679	0.872741
H	-0.102932	4.836885	0.561935
H	-1.932984	-3.368723	-0.893654
H	5.446953	2.194879	-0.735539
H	5.209692	1.194102	0.709716
H	4.447822	2.795839	0.601873
H	-5.277853	1.107041	2.778582
H	-4.863282	2.038399	1.326619
H	-5.484866	0.381541	1.173323

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	1.756008
S1	C24	1.803338
S2	C25	1.803852
S2	C21	1.761248
F3	C22	1.336245
F4	C22	1.324909
F5	C22	1.333314
F6	C23	1.351409
F7	C23	1.354542
O8	C20	1.199206
O9	C21	1.197957
N10	C18	1.317311
N10	C19	1.315940
C11	C12	1.541359
C11	C17	1.524374
C11	H28	1.091985
C11	C16	1.521457
C12	C13	1.504759
C12	H26	1.092568
C12	H27	1.089370
C13	C14	1.403796
C13	C15	1.397763
C14	C20	1.504554
C14	C18	1.391005
C15	C21	1.505354
C15	C19	1.392918
C16	H31	1.090641
C16	H30	1.090546
C16	H29	1.091321
C17	H32	1.090303
C17	H33	1.091092
C17	H34	1.092285
C18	C22	1.517727
C19	C23	1.506902
C23	H35	1.091686
C24	H37	1.087083
C24	H36	1.087547
C24	H38	1.086708
C25	H40	1.086645
C25	H39	1.087313
C25	H41	1.086834

Total SCF energy

	Value	Units
Total Energy	-2082.24030363	Eh
Nuclear Repulsion	2836.35697550	Eh
Electronic Energy	-4918.59727913	Eh
One Electron Energy	-8512.98394925	Eh
Two Electron Energy	3594.38667012	Eh
Potential Energy	-4158.39787349	Eh
Kinetic Energy	2076.15756986	Eh
Virial Ratio	2.00292980
Dispersion correction	-0.024033099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.94707	7.99292	0.04585
y	45.45722	-44.15817	1.29906
z	4.32656	-3.89998	0.42658
μ [Debye]			3.47736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24030363	Eh
Final Single Point Energy	-2082.26433673
Nuclear Repulsion	2836.3569755	Eh
Dispersion correction	-0.024033099	Eh

Report data

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