benthiavalicarb_CONF397_gas

Title:	benthiavalicarb_CONF397_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399459
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_CONF397_gas
S	2.631369	-2.234167	-2.020359
F	6.833863	-1.856161	0.927458
O	-0.576284	0.638515	-1.435818
O	-3.646364	3.549727	-0.033327
O	-4.525100	1.667003	0.851361
N	-2.335823	1.798764	0.240082
N	-1.135640	-1.449259	-0.789610
N	1.425081	-1.826850	0.220738
C	-1.257934	0.218836	1.826795
C	-2.007279	0.423791	0.488849
C	-1.169212	-0.096046	-0.675693
C	-0.169030	-2.094266	-1.637562
C	-2.164173	0.550997	3.005932
C	0.033727	1.024594	1.891007
C	1.207450	-2.017974	-1.025108
C	-0.568367	-3.545823	-1.885466
C	-3.592784	2.281077	0.388641
C	3.605742	-2.038389	-0.606690
C	2.769992	-1.824273	0.500183
C	-4.902347	4.236312	0.049934
C	4.989997	-2.056628	-0.491059
C	3.336079	-1.620225	1.756445
C	-5.778111	3.883881	-1.138598
C	-4.572247	5.714872	0.104094
C	5.506346	-1.851233	0.769137
C	4.708659	-1.634144	1.889733
H	-2.941847	-0.144008	0.533420
H	-0.990656	-0.842130	1.891142
H	-0.153318	-1.561640	-2.591053
H	-2.417858	1.611135	3.023588
H	-1.661172	0.319819	3.946021
H	-3.099185	-0.008913	2.977259
H	-0.168411	2.095148	1.831067
H	0.730635	0.763209	1.095980
H	0.540751	0.845924	2.840147
H	-1.670852	2.336836	-0.294378
H	-1.503741	-1.995048	-0.027383
H	-0.595265	-4.111105	-0.952571
H	0.144202	-4.037680	-2.545939
H	-1.551630	-3.592817	-2.351758
H	-5.409353	3.941096	0.972056
H	5.643271	-2.217368	-1.337655
H	2.694184	-1.448247	2.609462
H	-6.716037	4.438044	-1.088518
H	-5.285541	4.143632	-2.077005
H	-6.021964	2.822851	-1.153117
H	-5.488964	6.297112	0.196860
H	-4.059586	6.041105	-0.801857
H	-3.938578	5.950487	0.958907
H	5.176140	-1.476023	2.851783

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	1.750660
S1	C18	1.728060
F2	C25	1.336934
O3	C11	1.211996
O4	C17	1.338059
O4	C20	1.433815
O5	C17	1.208474
N6	C17	1.354491
N6	C10	1.435401
N6	H36	1.008640
N7	C12	1.438538
N7	C11	1.358414
N7	H37	1.007161
N8	C19	1.373638
N8	C15	1.279071
C9	C13	1.523799
C9	C10	1.547134
C9	C14	1.523731
C9	H28	1.096005
C10	H27	1.094440
C10	C11	1.526023
C12	C15	1.508515
C12	C16	1.525760
C12	H29	1.092283
C13	H31	1.090972
C13	H30	1.090211
C13	H32	1.090215
C14	H35	1.090808
C14	H34	1.089069
C14	H33	1.091118
C16	H38	1.091128
C16	H39	1.088991
C16	H40	1.089240
C18	C19	1.403386
C18	C21	1.389196
C19	C22	1.392941
C20	C24	1.515928
C20	H41	1.092939
C20	C23	1.517820
C21	C25	1.377279
C21	H42	1.081355
C22	C26	1.379107
C22	H43	1.081316
C23	H45	1.091194
C23	H44	1.090555
C23	H46	1.088788
C24	H49	1.089842
C24	H47	1.089944
C24	H48	1.090870
C25	C26	1.392540
C26	H50	1.081240

Total SCF energy

	Value	Units
Total Energy	-1588.54935226	Eh
Nuclear Repulsion	2531.98408383	Eh
Electronic Energy	-4120.53343609	Eh
One Electron Energy	-7207.65132277	Eh
Two Electron Energy	3087.11788669	Eh
Potential Energy	-3171.41780871	Eh
Kinetic Energy	1582.86845645	Eh
Virial Ratio	2.00358899
Dispersion correction	-0.025836174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.25150	43.31701	0.06552
y	21.85932	-22.69198	-0.83266
z	8.39146	-8.49661	-0.10515
μ [Debye]			2.13976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54935226	Eh
Final Single Point Energy	-1588.57518843
Nuclear Repulsion	2531.98408383	Eh
Dispersion correction	-0.025836174	Eh

Report data

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