benthiavalicarb_CONF92_gas

Title:	benthiavalicarb_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399397
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_CONF92_gas
S	0.779193	-1.318626	1.317775
F	5.007048	1.497744	2.150248
O	-2.114071	-1.888061	1.234100
O	-0.628336	2.269391	-0.353358
O	-1.490560	0.996660	-2.002448
N	-2.346923	0.951730	0.103787
N	-1.612423	-1.840891	-0.978214
N	1.724008	-1.419852	-1.085257
C	-4.416502	-0.201275	0.791334
C	-3.188322	-0.211630	-0.116293
C	-2.282986	-1.426876	0.122405
C	-0.394108	-2.635259	-0.925709
C	-5.287334	-1.420691	0.505307
C	-5.221820	1.080985	0.609703
C	0.741213	-1.819754	-0.364834
C	-0.554367	-3.994122	-0.256106
C	-1.478015	1.377066	-0.851808
C	2.269651	-0.507679	0.999188
C	2.610431	-0.670712	-0.352069
C	0.418069	2.762959	-1.211728
C	3.067680	0.225830	1.871083
C	3.774115	-0.082053	-0.844486
C	1.537839	3.209943	-0.294618
C	-0.100204	3.884609	-2.091217
C	4.209930	0.786130	1.345269
C	4.575139	0.649005	0.007619
H	-3.526126	-0.180501	-1.155526
H	-4.075699	-0.265442	1.829741
H	-0.115057	-2.807311	-1.966233
H	-6.172433	-1.415319	1.141644
H	-4.762489	-2.356877	0.690174
H	-5.633194	-1.421929	-0.531157
H	-4.642008	1.973969	0.838605
H	-6.094731	1.076878	1.263074
H	-5.582208	1.177191	-0.417011
H	-2.113114	1.164251	1.062005
H	-1.687396	-1.241273	-1.787801
H	0.353247	-4.577803	-0.407960
H	-1.383734	-4.533952	-0.712209
H	-0.743089	-3.919956	0.810505
H	0.771183	1.940590	-1.839419
H	2.817750	0.356234	2.915204
H	4.036866	-0.206602	-1.886099
H	1.891564	2.389456	0.329180
H	2.381921	3.560119	-0.888551
H	1.221919	4.028024	0.354259
H	-0.884624	3.539729	-2.762653
H	0.712013	4.275135	-2.705168
H	-0.488712	4.707809	-1.489754
H	5.485569	1.113692	-0.345289

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	1.756059
S1	C18	1.726441
F2	C25	1.337828
O3	C11	1.215356
O4	C17	1.329154
O4	C20	1.440615
O5	C17	1.211956
N6	C10	1.452513
N6	H36	1.008967
N6	C17	1.359806
N7	C11	1.353671
N7	H37	1.010244
N7	C12	1.455359
N8	C15	1.282504
N8	C19	1.372779
C9	C10	1.527194
C9	C14	1.525030
C9	C13	1.525495
C9	H28	1.094785
C10	H27	1.093200
C10	C11	1.534090
C12	C15	1.506182
C12	H29	1.090945
C12	C16	1.523338
C13	H30	1.090116
C13	H31	1.089074
C13	H32	1.092647
C14	H33	1.089036
C14	H34	1.090360
C14	H35	1.092372
C16	H39	1.089631
C16	H40	1.085714
C16	H38	1.089728
C18	C19	1.403070
C18	C21	1.391074
C19	C22	1.393971
C20	C24	1.516643
C20	H41	1.093150
C20	C23	1.514850
C21	H42	1.081508
C21	C25	1.376645
C22	C26	1.379191
C22	H43	1.081438
C23	H44	1.089699
C23	H46	1.090919
C23	H45	1.089887
C24	H49	1.091034
C24	H48	1.090478
C24	H47	1.088615
C25	C26	1.393373
C26	H50	1.081370

Total SCF energy

	Value	Units
Total Energy	-1588.54654038	Eh
Nuclear Repulsion	2725.80506099	Eh
Electronic Energy	-4314.35160136	Eh
One Electron Energy	-7595.24538973	Eh
Two Electron Energy	3280.89378836	Eh
Potential Energy	-3171.41431010	Eh
Kinetic Energy	1582.86776972	Eh
Virial Ratio	2.00358765
Dispersion correction	-0.029659923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99600	30.72996	-0.26604
y	6.71960	-6.38956	0.33003
z	-10.22442	9.96936	-0.25506
μ [Debye]			1.25750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54654038	Eh
Final Single Point Energy	-1588.5762003
Nuclear Repulsion	2725.80506099	Eh
Dispersion correction	-0.029659923	Eh

Report data

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