benthiavalicarb_CONF172_gas

Title:	benthiavalicarb_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399505
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF172_gas
S	1.781689	-0.976872	-1.042008
F	6.582519	-2.148253	-2.484695
O	-1.907732	-2.007106	-0.093536
O	-3.668563	2.699783	1.409586
O	-1.656357	2.583133	0.390247
N	-3.268430	1.020207	0.040548
N	-0.585516	-0.256690	0.468051
N	2.691203	-1.580171	1.298745
C	-3.458972	-0.435028	-1.934720
C	-2.527080	0.200217	-0.893902
C	-1.661087	-0.822162	-0.139413
C	0.296906	-0.984834	1.346933
C	-3.944707	0.627946	-2.916463
C	-4.644804	-1.191572	-1.339296
C	1.632736	-1.200728	0.688541
C	0.448427	-0.292442	2.695683
C	-2.768708	2.144324	0.598967
C	3.434205	-1.464699	-0.919156
C	3.736304	-1.744939	0.423743
C	-3.322068	3.921795	2.083199
C	4.384612	-1.587972	-1.926178
C	5.022780	-2.157874	0.764409
C	-4.216473	3.993966	3.304212
C	-3.510959	5.107935	1.155516
C	5.639880	-2.005200	-1.545467
C	5.975744	-2.288854	-0.223982
H	-1.844030	0.867537	-1.428175
H	-2.850879	-1.157334	-2.485798
H	-0.147657	-1.972145	1.497205
H	-4.574327	0.182292	-3.687235
H	-3.113824	1.126695	-3.417879
H	-4.536851	1.395050	-2.414357
H	-5.373579	-0.518239	-0.878780
H	-4.336029	-1.931848	-0.605422
H	-5.181312	-1.716015	-2.130347
H	-4.157462	0.682726	0.370394
H	-0.494035	0.750880	0.432303
H	0.843960	0.717457	2.580072
H	1.133589	-0.847619	3.332172
H	-0.518836	-0.230408	3.192631
H	-2.276390	3.869513	2.397286
H	4.162580	-1.376069	-2.963349
H	5.258853	-2.374311	1.797293
H	-5.269791	4.036091	3.023021
H	-4.069642	3.134918	3.958697
H	-3.988931	4.892525	3.877308
H	-4.541410	5.167910	0.801695
H	-2.847223	5.053067	0.294180
H	-3.286510	6.033482	1.686622
H	6.980790	-2.611096	0.011636

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	C15	1.751313
S1	C18	1.727390
F2	C25	1.338350
O3	C11	1.211210
O4	C20	1.437751
O4	C17	1.332433
O5	C17	1.213854
N6	H36	1.006514
N6	C10	1.447474
N6	C17	1.350997
N7	C12	1.442670
N7	H37	1.012346
N7	C11	1.358537
N8	C15	1.279327
N8	C19	1.372958
C9	C14	1.527444
C9	H28	1.093247
C9	C13	1.526326
C9	C10	1.534686
C10	H27	1.094222
C10	C11	1.537679
C12	C15	1.504836
C12	C16	1.523644
C12	H29	1.093161
C13	H32	1.091418
C13	H30	1.090467
C13	H31	1.091116
C14	H33	1.093876
C14	H34	1.087162
C14	H35	1.090249
C16	H38	1.090737
C16	H39	1.087560
C16	H40	1.089221
C18	C21	1.390167
C18	C19	1.404698
C19	C22	1.393409
C20	H41	1.093081
C20	C23	1.515270
C20	C24	1.517631
C21	C25	1.376487
C21	H42	1.081631
C22	H43	1.081399
C22	C26	1.379207
C23	H45	1.089896
C23	H44	1.091019
C23	H46	1.089781
C24	H49	1.090453
C24	H47	1.091153
C24	H48	1.088786
C25	C26	1.392690
C26	H50	1.081422

Total SCF energy

	Value	Units
Total Energy	-1588.55050712	Eh
Nuclear Repulsion	2522.33452545	Eh
Electronic Energy	-4110.88503256	Eh
One Electron Energy	-7188.15387805	Eh
Two Electron Energy	3077.26884548	Eh
Potential Energy	-3171.40303336	Eh
Kinetic Energy	1582.85252624	Eh
Virial Ratio	2.00359982
Dispersion correction	-0.024096213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.13196	47.91668	-1.21528
y	24.36967	-23.17928	1.19039
z	11.26388	-10.78984	0.47404
μ [Debye]			4.48875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55050712	Eh
Final Single Point Energy	-1588.57460333
Nuclear Repulsion	2522.33452545	Eh
Dispersion correction	-0.024096213	Eh

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