dithiopyr_CONF34_gas

Title:	dithiopyr_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378536
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_CONF34_gas
S	2.854618	1.067726	-1.627178
S	-3.109460	1.188283	-1.391887
F	2.306440	-3.265784	0.642555
F	2.531434	-2.443606	-1.334728
F	3.448230	-1.471246	0.352590
F	-2.017146	-3.661510	0.171099
F	-3.248146	-2.063770	-0.663932
O	2.870602	1.388454	0.981503
O	-3.452386	0.437509	1.103529
N	0.003580	-2.062151	0.202693
C	-0.021941	2.761439	1.721208
C	-0.222514	2.218363	0.291558
C	-0.168993	0.719123	0.196146
C	1.070871	0.063185	0.129153
C	-1.311730	-0.080715	0.198215
C	-1.168005	2.384171	2.650083
C	0.144229	4.275434	1.653502
C	1.093736	-1.323197	0.121828
C	-1.167106	-1.470939	0.235025
C	2.326935	0.884982	0.039901
C	-2.697912	0.497344	0.171900
C	2.361729	-2.136957	-0.047296
C	-2.377627	-2.380839	0.330151
C	4.355131	2.038591	-1.379098
C	-4.811185	1.698411	-1.083398
H	0.542402	2.643181	-0.363745
H	-1.172996	2.590812	-0.093410
H	0.899560	2.338570	2.126220
H	-1.288107	1.305799	2.752919
H	-2.118317	2.791974	2.299730
H	-0.990123	2.782997	3.649447
H	0.305944	4.694180	2.647169
H	0.997424	4.558005	1.035171
H	-0.744730	4.754308	1.236361
H	-2.897067	-2.275765	1.285760
H	4.131863	2.989455	-0.902296
H	4.777259	2.219599	-2.364853
H	5.072531	1.487543	-0.776405
H	-4.860858	2.454455	-0.304159
H	-5.183051	2.117481	-2.015737
H	-5.422544	0.844119	-0.804822

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	1.758123
S1	C24	1.804345
S2	C21	1.758465
S2	C25	1.803126
F3	C22	1.324085
F4	C22	1.334284
F5	C22	1.335502
F6	C23	1.339911
F7	C23	1.358873
O8	C20	1.198195
O9	C21	1.200310
N10	C18	1.319482
N10	C19	1.311900
C11	C17	1.524591
C11	H28	1.091795
C11	C12	1.542420
C11	C16	1.522696
C12	C13	1.503226
C12	H27	1.091025
C12	H26	1.093155
C13	C14	1.404281
C13	C15	1.394845
C14	C20	1.503667
C14	C18	1.386590
C15	C19	1.398211
C15	C21	1.502114
C16	H29	1.089902
C16	H31	1.090611
C16	H30	1.091853
C17	H33	1.090927
C17	H32	1.090355
C17	H34	1.092509
C18	C22	1.516118
C19	C23	1.517342
C23	H35	1.092725
C24	H38	1.086994
C24	H37	1.087506
C24	H36	1.086891
C25	H39	1.086869
C25	H40	1.087732
C25	H41	1.086821

Total SCF energy

	Value	Units
Total Energy	-2082.24030253	Eh
Nuclear Repulsion	2828.58968555	Eh
Electronic Energy	-4910.82998808	Eh
One Electron Energy	-8497.39005512	Eh
Two Electron Energy	3586.56006704	Eh
Potential Energy	-4158.37330809	Eh
Kinetic Energy	2076.13300556	Eh
Virial Ratio	2.00294167
Dispersion correction	-0.023904707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27963	9.94269	-0.33694
y	48.14764	-46.08009	2.06755
z	9.82268	-10.32838	-0.50569
μ [Debye]			5.47757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24030253	Eh
Final Single Point Energy	-2082.26420723
Nuclear Repulsion	2828.58968555	Eh
Dispersion correction	-0.023904707	Eh

Report data

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