benthiavalicarb_CONF621_gas

Title:	benthiavalicarb_CONF621_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399429
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_CONF621_gas
S	1.423338	-2.039000	-0.524521
F	5.814280	-3.396807	-2.837496
O	-1.392530	-0.983841	-0.073782
O	-5.011005	1.737761	0.960243
O	-3.169237	2.997261	1.303651
N	-3.177428	1.271033	-0.178140
N	-0.077923	0.481982	1.018023
N	3.036248	-0.844052	1.101725
C	-1.537530	1.318347	-2.025475
C	-1.776708	1.340178	-0.508755
C	-1.066453	0.164825	0.158735
C	0.677381	-0.522325	1.742614
C	-0.043872	1.381894	-2.332419
C	-2.274272	2.465408	-2.705753
C	1.793036	-1.060344	0.884080
C	1.197264	0.053126	3.049039
C	-3.736119	2.082419	0.755549
C	3.118530	-2.157178	-0.832828
C	3.822918	-1.446590	0.150878
C	-5.771292	2.503945	1.907597
C	3.771337	-2.826956	-1.861367
C	5.215007	-1.401554	0.102238
C	-5.491846	2.027365	3.321200
C	-7.226442	2.334586	1.518709
C	5.146080	-2.760533	-1.869157
C	5.877192	-2.060325	-0.912204
H	-1.406474	2.290446	-0.116081
H	-1.924692	0.369257	-2.412374
H	-0.010672	-1.342630	1.961620
H	0.122756	1.400385	-3.409599
H	0.505329	0.525098	-1.940228
H	0.405746	2.289066	-1.920780
H	-1.913680	3.432233	-2.347946
H	-3.347900	2.426542	-2.528233
H	-2.115750	2.433856	-3.784157
H	-3.683458	0.449309	-0.468269
H	0.180309	1.446885	1.141338
H	1.885553	0.880810	2.879617
H	1.736638	-0.704063	3.613146
H	0.362571	0.404658	3.654598
H	-5.490625	3.556478	1.819194
H	3.239549	-3.380431	-2.622988
H	5.759824	-0.853164	0.858159
H	-5.740213	0.971202	3.434864
H	-4.447804	2.173564	3.593165
H	-6.098884	2.591037	4.030035
H	-7.538528	1.291921	1.587366
H	-7.410229	2.680854	0.501987
H	-7.858391	2.916953	2.188649
H	6.956523	-2.043646	-0.975371

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	1.727048
S1	C15	1.754594
F2	C25	1.337541
O3	C11	1.216480
O4	C17	1.336422
O4	C20	1.436159
O5	C17	1.207769
N6	C10	1.440869
N6	H36	1.007706
N6	C17	1.357298
N7	H37	1.006443
N7	C12	1.450568
N7	C11	1.347648
N8	C15	1.280519
N8	C19	1.373321
C9	C10	1.535618
C9	H28	1.095608
C9	C14	1.523587
C9	C13	1.526194
C10	C11	1.526912
C10	H27	1.092829
C12	C16	1.519266
C12	C15	1.507060
C12	H29	1.092832
C13	H32	1.092961
C13	H30	1.090148
C13	H31	1.090658
C14	H35	1.090449
C14	H34	1.088899
C14	H33	1.092155
C16	H38	1.089728
C16	H39	1.087417
C16	H40	1.089490
C18	C19	1.403131
C18	C21	1.390199
C19	C22	1.393666
C20	H41	1.092893
C20	C24	1.515710
C20	C23	1.517726
C21	C25	1.376369
C21	H42	1.081295
C22	H43	1.081191
C22	C26	1.378971
C23	H45	1.088744
C23	H44	1.090911
C23	H46	1.090261
C24	H49	1.089647
C24	H48	1.089680
C24	H47	1.090533
C25	C26	1.393045
C26	H50	1.081306

Total SCF energy

	Value	Units
Total Energy	-1588.54950252	Eh
Nuclear Repulsion	2522.66479795	Eh
Electronic Energy	-4111.21430047	Eh
One Electron Energy	-7188.98411782	Eh
Two Electron Energy	3077.76981735	Eh
Potential Energy	-3171.42326080	Eh
Kinetic Energy	1582.87375828	Eh
Virial Ratio	2.00358572
Dispersion correction	-0.024518614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.04908	39.62017	-0.42891
y	28.61772	-28.11425	0.50347
z	10.49720	-10.19461	0.30259
μ [Debye]			1.84873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54950252	Eh
Final Single Point Energy	-1588.57402113
Nuclear Repulsion	2522.66479795	Eh
Dispersion correction	-0.024518614	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License