thiazopyr_CONF8_gas

Title:	thiazopyr_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378303
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17F5N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
thiazopyr_CONF8_gas
S	3.036827	-0.615400	-1.330629
F	1.489174	3.636727	0.258532
F	2.920889	2.048221	0.414832
F	2.049218	2.531417	-1.497725
F	-3.778122	1.623990	1.102203
F	-3.462757	2.002730	-1.027169
O	-3.580050	-0.844607	-0.352692
O	-3.057349	-1.419135	1.746131
N	-0.532890	2.029617	0.051120
N	2.728608	-1.038900	1.232948
C	-0.144316	-2.184121	0.732614
C	0.136884	-2.992804	-0.545068
C	-0.296912	-0.707531	0.494263
C	0.834343	0.091661	0.253302
C	-1.545491	-0.082995	0.464413
C	0.653117	1.455338	0.051286
C	-1.027821	-2.933204	-1.524824
C	0.458652	-4.433279	-0.166035
C	2.181787	-0.524089	0.224099
C	-1.606307	1.289553	0.232373
C	4.518993	-1.148179	-0.427524
C	3.986431	-1.672000	0.915611
C	1.793642	2.427270	-0.192014
C	-2.803507	-0.859215	0.718234
C	-2.885684	2.089874	0.192365
C	-4.863393	-1.447165	-0.227961
H	0.671845	-2.331334	1.439835
H	-1.033663	-2.584508	1.216698
H	1.017638	-2.574330	-1.041530
H	-1.933309	-3.358880	-1.085448
H	-0.802153	-3.505216	-2.425449
H	-1.256801	-1.914792	-1.840001
H	0.681239	-5.031485	-1.050333
H	-0.382395	-4.904544	0.347523
H	1.323205	-4.488849	0.497647
H	5.178638	-0.290593	-0.296030
H	5.046765	-1.912622	-0.993961
H	3.812705	-2.752570	0.872450
H	4.704664	-1.496634	1.716653
H	-2.675896	3.139045	0.408356
H	-4.784360	-2.513395	-0.016157
H	-5.353745	-1.299425	-1.185368
H	-5.447264	-0.971695	0.559634

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	C21	1.815563
S1	C19	1.776685
F2	C23	1.326076
F3	C23	1.335150
F4	C23	1.334559
F5	C25	1.356945
F6	C25	1.351988
O7	C24	1.322919
O7	C26	1.423237
O8	C24	1.197714
N9	C20	1.316348
N9	C16	1.317729
N10	C19	1.257704
N10	C22	1.443481
C11	H27	1.089932
C11	C12	1.538022
C11	H28	1.088846
C11	C13	1.503468
C12	C18	1.523866
C12	H29	1.094222
C12	C17	1.523158
C13	C15	1.396383
C13	C14	1.405883
C14	C19	1.481758
C14	C16	1.390420
C15	C24	1.499849
C15	C20	1.393352
C16	C23	1.518105
C17	H32	1.090381
C17	H31	1.090527
C17	H30	1.092776
C18	H35	1.091336
C18	H33	1.090586
C18	H34	1.092334
C20	C25	1.509609
C21	H36	1.089897
C21	H37	1.088011
C21	C22	1.536887
C22	H39	1.090083
C22	H38	1.095297
C25	H40	1.091523
C26	H43	1.089625
C26	H41	1.089933
C26	H42	1.085772

Total SCF energy

	Value	Units
Total Energy	-1777.49959035	Eh
Nuclear Repulsion	2832.37997246	Eh
Electronic Energy	-4609.87956281	Eh
One Electron Energy	-8080.55222977	Eh
Two Electron Energy	3470.67266696	Eh
Potential Energy	-3549.17975347	Eh
Kinetic Energy	1771.68016312	Eh
Virial Ratio	2.00328469
Dispersion correction	-0.025325250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56392	1.15830	0.59437
y	-47.49466	46.10048	-1.39417
z	-1.78977	1.27647	-0.51330
μ [Debye]			4.06725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.49959035	Eh
Final Single Point Energy	-1777.5249156
Nuclear Repulsion	2832.37997246	Eh
Dispersion correction	-0.025325250	Eh

Report data

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