benthiavalicarb_CONF19_gas

Title:	benthiavalicarb_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399500
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_CONF19_gas
S	0.941017	-1.146523	-1.439258
F	5.095975	1.842323	-0.883213
O	-2.163069	-1.923301	-1.939752
O	-0.661770	2.334150	-0.316416
O	-1.234988	0.784809	1.215533
N	-2.345547	0.982719	-0.765743
N	-1.744761	-1.917316	0.284466
N	1.459274	-1.754265	1.017572
C	-4.141765	-0.182183	0.558231
C	-3.203234	-0.187318	-0.655850
C	-2.335731	-1.441728	-0.838935
C	-0.614420	-2.825421	0.219232
C	-5.062001	-1.397990	0.494251
C	-4.954888	1.106406	0.602270
C	0.632623	-1.992043	0.070524
C	-0.565431	-3.706212	1.455910
C	-1.392711	1.318772	0.138557
C	2.312745	-0.405911	-0.695897
C	2.422360	-0.857019	0.629136
C	0.470429	2.763896	0.463069
C	3.214941	0.503264	-1.236217
C	3.448892	-0.372223	1.436333
C	0.030072	3.614196	1.640985
C	1.360819	3.532008	-0.491776
C	4.213318	0.957529	-0.403721
C	4.343916	0.541792	0.919141
H	-3.837683	-0.157011	-1.544815
H	-3.562260	-0.238176	1.482055
H	-0.744703	-3.445578	-0.668710
H	-5.676503	-1.383703	-0.408548
H	-5.737938	-1.409175	1.349402
H	-4.508545	-2.337069	0.506202
H	-5.641051	1.093562	1.449605
H	-5.555339	1.226573	-0.302699
H	-4.324092	1.987920	0.705065
H	-2.268228	1.402607	-1.676300
H	-1.746883	-1.301899	1.086995
H	-0.454259	-3.114297	2.363395
H	0.276417	-4.394395	1.408156
H	-1.484071	-4.286881	1.525597
H	1.003695	1.879776	0.824369
H	3.148327	0.848640	-2.258970
H	3.529964	-0.713218	2.459243
H	-0.531263	4.486909	1.303418
H	-0.582306	3.050407	2.341215
H	0.907131	3.972424	2.181343
H	0.870916	4.437481	-0.852903
H	1.640412	2.924257	-1.351346
H	2.279065	3.825513	0.016553
H	5.148567	0.936161	1.524507

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	C18	1.727058
S1	C15	1.757684
F2	C25	1.338602
O3	C11	1.213887
O4	C17	1.331265
O4	C20	1.440192
O5	C17	1.212382
N6	C10	1.454885
N6	H36	1.005683
N6	C17	1.355945
N7	C12	1.451407
N7	C11	1.355529
N7	H37	1.011333
N8	C19	1.372395
N8	C15	1.279371
C9	C10	1.534555
C9	C14	1.524326
C9	C13	1.526144
C9	H28	1.091976
C10	H27	1.092567
C10	C11	1.536107
C12	C16	1.519067
C12	H29	1.090876
C12	C15	1.507232
C13	H31	1.090091
C13	H32	1.090104
C13	H30	1.092183
C14	H35	1.088824
C14	H33	1.090395
C14	H34	1.092680
C16	H38	1.089152
C16	H39	1.088386
C16	H40	1.089005
C18	C19	1.404004
C18	C21	1.390145
C19	C22	1.392969
C20	H41	1.093882
C20	C23	1.518028
C20	C24	1.514767
C21	H42	1.081548
C21	C25	1.377012
C22	C26	1.379847
C22	H43	1.081293
C23	H44	1.091181
C23	H46	1.090663
C23	H45	1.087744
C24	H49	1.089825
C24	H48	1.089217
C24	H47	1.091008
C25	C26	1.392787
C26	H50	1.081415

Total SCF energy

	Value	Units
Total Energy	-1588.54530815	Eh
Nuclear Repulsion	2758.55802141	Eh
Electronic Energy	-4347.10332956	Eh
One Electron Energy	-7660.76161158	Eh
Two Electron Energy	3313.65828202	Eh
Potential Energy	-3171.41549719	Eh
Kinetic Energy	1582.87018904	Eh
Virial Ratio	2.00358533
Dispersion correction	-0.031056845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.91046	30.55536	-0.35510
y	7.00455	-6.36562	0.63893
z	13.86226	-13.40432	0.45794
μ [Debye]			2.19249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54530815	Eh
Final Single Point Energy	-1588.57636499
Nuclear Repulsion	2758.55802141	Eh
Dispersion correction	-0.031056845	Eh

Report data

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