dithiopyr_CONF6_gas

Title:	dithiopyr_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378531
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_CONF6_gas
S	2.682704	1.433548	-1.584322
S	-3.071251	0.930300	-1.653197
F	3.026662	-2.054015	1.329687
F	2.310990	-3.419840	-0.169680
F	3.353807	-1.634079	-0.758704
F	-3.188305	-2.200343	-0.835971
F	-2.824086	-2.549198	1.288518
O	3.056746	1.010660	1.003246
O	-3.378294	0.497682	0.922588
N	0.088802	-2.141973	0.078371
C	-0.669987	2.543749	1.681916
C	-0.287535	2.120886	0.248451
C	-0.142157	0.633562	0.091551
C	1.108527	0.006458	0.068607
C	-1.271296	-0.190429	0.035235
C	-0.938903	4.044150	1.698221
C	0.394403	2.173011	2.705934
C	1.163294	-1.384315	0.074356
C	-1.099360	-1.570389	0.049026
C	2.370640	0.822413	0.040917
C	-2.653535	0.400264	-0.026239
C	2.478461	-2.138991	0.117415
C	-2.243038	-2.550837	0.068206
C	4.235646	2.327413	-1.356492
C	-4.737821	1.557775	-1.362828
H	0.634311	2.630595	-0.035973
H	-1.050366	2.482622	-0.444437
H	-1.595210	2.032367	1.957772
H	-1.730407	4.320505	0.999893
H	-0.043588	4.608431	1.427442
H	-1.245933	4.373323	2.691260
H	0.073744	2.469761	3.704993
H	0.590800	1.101240	2.737152
H	1.340744	2.675706	2.500975
H	-1.886040	-3.557252	-0.157951
H	4.087501	3.382568	-1.570001
H	4.981535	1.919085	-2.033141
H	4.577554	2.208858	-0.330279
H	-5.092614	1.952048	-2.312364
H	-5.397221	0.757579	-1.035978
H	-4.733745	2.352896	-0.621356

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	1.806247
S1	C20	1.764163
S2	C25	1.804299
S2	C21	1.761368
F3	C22	1.333172
F4	C22	1.323270
F5	C22	1.337442
F6	C23	1.354220
F7	C23	1.351585
O8	C20	1.196769
O9	C21	1.197931
N10	C18	1.314760
N10	C19	1.318825
C11	C16	1.524397
C11	H28	1.092541
C11	C12	1.542694
C11	C17	1.522822
C12	C13	1.502626
C12	H27	1.092180
C12	H26	1.091101
C13	C14	1.399284
C13	C15	1.398959
C14	C18	1.391863
C14	C20	1.503156
C15	C19	1.390698
C15	C21	1.504421
C16	H29	1.091106
C16	H31	1.090298
C16	H30	1.092393
C17	H34	1.090996
C17	H32	1.090414
C17	H33	1.090064
C18	C22	1.516923
C19	C23	1.506534
C23	H35	1.091543
C24	H38	1.088150
C24	H36	1.086685
C24	H37	1.086709
C25	H41	1.087205
C25	H39	1.087634
C25	H40	1.087177

Total SCF energy

	Value	Units
Total Energy	-2082.24027356	Eh
Nuclear Repulsion	2834.20045308	Eh
Electronic Energy	-4916.44072664	Eh
One Electron Energy	-8508.66448087	Eh
Two Electron Energy	3592.22375423	Eh
Potential Energy	-4158.39013892	Eh
Kinetic Energy	2076.14986535	Eh
Virial Ratio	2.00293351
Dispersion correction	-0.023902902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57494	8.41246	-0.16248
y	44.78508	-43.14388	1.64121
z	6.30773	-7.43985	-1.13212
μ [Debye]			5.08465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24027356	Eh
Final Single Point Energy	-2082.26417647
Nuclear Repulsion	2834.20045308	Eh
Dispersion correction	-0.023902902	Eh

Report data

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