dithiopyr_CONF31_gas

Title:	dithiopyr_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378537
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_CONF31_gas
S	3.257634	1.178572	-0.879797
S	-3.240491	0.922656	1.687332
F	2.884141	-2.052725	-1.420708
F	3.273696	-1.698922	0.671278
F	2.132496	-3.413909	0.063116
F	-3.302919	-2.148314	0.312221
F	-2.042653	-3.546811	-0.796944
O	2.629539	1.078636	1.669599
O	-3.376421	0.623092	-0.917597
N	-0.009037	-2.011275	-0.397312
C	-0.776345	3.024760	-0.573195
C	-0.255250	2.162790	0.590057
C	-0.172026	0.688228	0.291951
C	1.061512	0.024661	0.222487
C	-1.315315	-0.071541	0.030721
C	0.051661	2.848168	-1.839025
C	-0.798828	4.484148	-0.134478
C	1.077762	-1.325039	-0.109137
C	-1.175706	-1.411855	-0.333031
C	2.325939	0.769606	0.552168
C	-2.699944	0.509792	0.069165
C	2.356887	-2.136630	-0.197774
C	-2.385942	-2.256248	-0.686379
C	4.684333	1.975796	-0.117562
C	-4.909334	1.504737	1.328991
H	-0.897255	2.313448	1.460080
H	0.721694	2.543859	0.884530
H	-1.804605	2.735838	-0.801731
H	1.091488	3.136309	-1.677090
H	-0.344175	3.467423	-2.644520
H	0.048978	1.816942	-2.194841
H	-1.209015	5.120924	-0.918787
H	-1.408101	4.626306	0.759384
H	0.207837	4.844486	0.088253
H	-2.855524	-1.935526	-1.618900
H	5.234886	1.269792	0.498586
H	4.381822	2.828118	0.484658
H	5.321603	2.316899	-0.930085
H	-5.506855	0.709160	0.891584
H	-5.345330	1.800792	2.280330
H	-4.891301	2.360537	0.659220

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	1.803341
S1	C20	1.756654
S2	C25	1.803403
S2	C21	1.755310
F3	C22	1.334393
F4	C22	1.336929
F5	C22	1.322821
F6	C23	1.360036
F7	C23	1.340009
O8	C20	1.198468
O9	C21	1.201731
N10	C18	1.317231
N10	C19	1.313222
C11	C12	1.538729
C11	C17	1.524071
C11	H28	1.092256
C11	C16	1.522861
C12	H27	1.089196
C12	C13	1.506694
C12	H26	1.091700
C13	C14	1.402413
C13	C15	1.397355
C14	C20	1.504130
C14	C18	1.389938
C15	C21	1.502206
C15	C19	1.395796
C16	H29	1.091095
C16	H31	1.090889
C16	H30	1.090406
C17	H33	1.091060
C17	H32	1.090357
C17	H34	1.092166
C18	C22	1.517464
C19	C23	1.517408
C23	H35	1.092229
C24	H37	1.086570
C24	H36	1.086825
C24	H38	1.087501
C25	H41	1.086882
C25	H40	1.087560
C25	H39	1.086876

Total SCF energy

	Value	Units
Total Energy	-2082.23907877	Eh
Nuclear Repulsion	2835.02921581	Eh
Electronic Energy	-4917.26829458	Eh
One Electron Energy	-8510.24313867	Eh
Two Electron Energy	3592.97484409	Eh
Potential Energy	-4158.38661657	Eh
Kinetic Energy	2076.14753780	Eh
Virial Ratio	2.00293406
Dispersion correction	-0.024180560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59460	9.26306	-0.33154
y	49.56108	-47.40589	2.15519
z	-1.44500	1.34920	-0.09581
μ [Debye]			5.54784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.23907877	Eh
Final Single Point Energy	-2082.26325933
Nuclear Repulsion	2835.02921581	Eh
Dispersion correction	-0.024180560	Eh

Report data

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