benthiavalicarb_CONF112_gas

Title:	benthiavalicarb_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/272828
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF112_gas
S	1.604632	-1.306492	-1.226460
F	6.551591	-1.848548	-2.544365
O	-2.473817	-1.938139	0.452999
O	-3.660868	2.630422	1.696414
O	-1.820835	2.431542	0.394905
N	-3.555482	0.978124	0.240310
N	-0.776190	-0.447309	0.234149
N	2.589339	-1.266408	1.162236
C	-3.958782	-0.586422	-1.619406
C	-2.925600	0.110865	-0.734640
C	-2.046503	-0.885240	0.032597
C	0.127534	-1.099392	1.154011
C	-3.258599	-1.443649	-2.669977
C	-4.875493	0.429384	-2.294371
C	1.484702	-1.204675	0.520948
C	0.182781	-0.404311	2.508882
C	-2.914285	2.053964	0.758076
C	3.316856	-1.464283	-1.055467
C	3.653593	-1.415437	0.307045
C	-3.170625	3.768761	2.428561
C	4.282843	-1.606679	-2.044646
C	4.990768	-1.511272	0.686275
C	-2.966552	4.992222	1.551131
C	-1.958717	3.430390	3.279785
C	5.590581	-1.702826	-1.624879
C	5.960934	-1.656067	-0.283307
H	-2.300881	0.741032	-1.374073
H	-4.560103	-1.249368	-0.988460
H	-0.251778	-2.116154	1.290559
H	-2.616236	-0.834289	-3.310054
H	-3.992141	-1.928696	-3.314288
H	-2.649778	-2.229588	-2.225978
H	-5.597261	-0.079172	-2.934286
H	-4.305630	1.115607	-2.924880
H	-5.437941	1.031073	-1.581523
H	-4.381396	0.641317	0.708651
H	-0.596774	0.527708	0.033140
H	0.514285	0.629324	2.407563
H	0.872641	-0.914112	3.177768
H	-0.808230	-0.407597	2.960942
H	-4.007730	3.972032	3.099534
H	4.035569	-1.644669	-3.096754
H	5.253225	-1.472170	1.734510
H	-2.094079	4.900991	0.908919
H	-3.841469	5.180024	0.928249
H	-2.827413	5.865969	2.188978
H	-2.131824	2.530014	3.870005
H	-1.774721	4.247427	3.978317
H	-1.060043	3.291200	2.683060
H	7.005918	-1.734524	-0.016823

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	1.754476
S1	C18	1.727961
F2	C25	1.337995
O3	C11	1.211582
O4	C20	1.439511
O4	C17	1.330477
O5	C17	1.212473
N6	C10	1.448937
N6	C17	1.355229
N6	H36	1.007430
N7	C12	1.445017
N7	C11	1.358713
N7	H37	1.011560
N8	C19	1.373389
N8	C15	1.278782
C9	C10	1.528557
C9	C13	1.526039
C9	C14	1.525713
C9	H28	1.095069
C10	C11	1.534174
C10	H27	1.093736
C12	C16	1.523767
C12	C15	1.501252
C12	H29	1.093768
C13	H30	1.092542
C13	H31	1.090179
C13	H32	1.088806
C14	H34	1.092331
C14	H33	1.090445
C14	H35	1.089279
C16	H38	1.090212
C16	H40	1.089253
C16	H39	1.087756
C18	C19	1.404356
C18	C21	1.389922
C19	C22	1.393211
C20	C23	1.519337
C20	C24	1.519144
C20	H41	1.091911
C21	C25	1.376818
C21	H42	1.081443
C22	C26	1.379231
C22	H43	1.081300
C23	H46	1.090707
C23	H45	1.090290
C23	H44	1.087184
C24	H48	1.090574
C24	H47	1.090414
C24	H49	1.087690
C25	C26	1.392538
C26	H50	1.081277

Total SCF energy

	Value	Units
Total Energy	-1588.54757477	Eh
Nuclear Repulsion	2543.03579804	Eh
Electronic Energy	-4131.58337281	Eh
One Electron Energy	-7229.56670771	Eh
Two Electron Energy	3097.98333490	Eh
Potential Energy	-3171.41260009	Eh
Kinetic Energy	1582.86502532	Eh
Virial Ratio	2.00359004
Dispersion correction	-0.025398748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.73531	40.86152	-0.87379
y	21.71782	-20.69237	1.02546
z	10.41554	-10.08282	0.33273
μ [Debye]			3.52731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54757477	Eh
Nuclear Repulsion	2543.03579804	Eh
Dispersion correction	-0.025398748	Eh

Report data

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