benthiavalicarb_CONF243_gas

Title:	benthiavalicarb_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399485
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_CONF243_gas
S	2.537321	-3.333737	-0.267733
F	7.457646	-2.207874	-1.235694
O	-2.282175	-1.026706	-0.345295
O	-5.241885	2.287151	0.376631
O	-3.419840	3.367174	1.168487
N	-3.251759	1.384583	0.079218
N	-0.282681	-0.574117	0.584469
N	2.394082	-0.807984	0.220229
C	-1.082325	2.113527	-0.853595
C	-1.825635	1.266783	0.209516
C	-1.497760	-0.221403	0.118735
C	0.213919	-1.921845	0.475742
C	-1.280843	1.576202	-2.264656
C	0.395920	2.321906	-0.541643
C	1.683622	-1.871916	0.174303
C	-0.071802	-2.744632	1.733255
C	-3.928783	2.431397	0.595704
C	3.983436	-2.400282	-0.420281
C	3.703313	-1.060801	-0.112805
C	-6.124731	3.280118	0.913833
C	5.251419	-2.818990	-0.798876
C	4.722950	-0.114509	-0.178343
C	-6.409140	2.993363	2.377148
C	-7.378345	3.239380	0.062474
C	6.227361	-1.849686	-0.859691
C	5.989225	-0.512386	-0.553383
H	-1.528989	1.637847	1.197311
H	-1.558133	3.095566	-0.789092
H	-0.295189	-2.395095	-0.368180
H	-0.768618	0.623551	-2.413962
H	-0.877980	2.276945	-2.996773
H	-2.335345	1.430136	-2.498062
H	0.805339	3.096287	-1.191169
H	0.997493	1.426207	-0.701635
H	0.547678	2.659683	0.486578
H	-3.748647	0.600516	-0.314855
H	0.355226	0.128008	0.924028
H	0.411731	-2.302862	2.604320
H	0.283954	-3.770145	1.630022
H	-1.145697	-2.778339	1.908249
H	-5.654746	4.262721	0.823810
H	5.477200	-3.847431	-1.044725
H	4.510919	0.919077	0.058032
H	-6.860494	2.007882	2.501687
H	-5.500745	3.040760	2.975751
H	-7.105082	3.733225	2.774404
H	-7.154241	3.441688	-0.984785
H	-8.084596	3.995735	0.404810
H	-7.871308	2.268296	0.125590
H	6.799737	0.200439	-0.617738

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	1.749605
S1	C18	1.727963
F2	C25	1.335394
O3	C11	1.216200
O4	C17	1.339043
O4	C20	1.433174
O5	C17	1.209455
N6	H36	1.008441
N6	C10	1.436901
N6	C17	1.349422
N7	H37	1.007574
N7	C12	1.440418
N7	C11	1.348233
N8	C19	1.374378
N8	C15	1.280162
C9	C13	1.522899
C9	C10	1.549093
C9	H28	1.093140
C9	C14	1.525105
C10	C11	1.526578
C10	H27	1.096096
C12	C16	1.529691
C12	C15	1.501128
C12	H29	1.093326
C13	H30	1.091884
C13	H31	1.090566
C13	H32	1.089857
C14	H34	1.090763
C14	H33	1.090492
C14	H35	1.092869
C16	H39	1.090365
C16	H38	1.089825
C16	H40	1.088581
C18	C19	1.402576
C18	C21	1.387959
C19	C22	1.392632
C20	H41	1.092931
C20	C23	1.518028
C20	C24	1.515922
C21	H42	1.081254
C21	C25	1.376848
C22	H43	1.081263
C22	C26	1.379280
C23	H46	1.090662
C23	H45	1.088923
C23	H44	1.091056
C24	H47	1.089909
C24	H48	1.089980
C24	H49	1.090871
C25	C26	1.392446
C26	H50	1.081291

Total SCF energy

	Value	Units
Total Energy	-1588.55159713	Eh
Nuclear Repulsion	2477.90992721	Eh
Electronic Energy	-4066.46152434	Eh
One Electron Energy	-7099.08404297	Eh
Two Electron Energy	3032.62251862	Eh
Potential Energy	-3171.43295757	Eh
Kinetic Energy	1582.88136043	Eh
Virial Ratio	2.00358222
Dispersion correction	-0.024531554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.22033	46.79155	0.57122
y	26.61195	-27.06325	-0.45130
z	5.10896	-4.94987	0.15909
μ [Debye]			1.89406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55159713	Eh
Final Single Point Energy	-1588.57612869
Nuclear Repulsion	2477.90992721	Eh
Dispersion correction	-0.024531554	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License