benthiavalicarb_CONF732_gas

Title:	benthiavalicarb_CONF732_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399406
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_CONF732_gas
S	1.428826	-0.626323	-0.674650
F	6.437560	0.120462	-1.589307
O	-2.148853	-2.454394	-1.085435
O	-2.347407	2.875385	1.044298
O	-1.525266	2.303008	-0.979561
N	-2.701637	0.827186	0.298136
N	-1.092705	-1.319726	0.564344
N	2.329308	-2.434914	0.937094
C	-4.310835	-0.556847	-0.982711
C	-2.842318	-0.195928	-0.711881
C	-2.007329	-1.447837	-0.425914
C	-0.138667	-2.345452	0.902910
C	-5.076818	0.650275	-1.510615
C	-5.003211	-1.160083	0.235672
C	1.245894	-1.912428	0.501078
C	-0.200967	-2.722601	2.377128
C	-2.139854	2.041082	0.022277
C	3.139813	-0.834628	-0.568455
C	3.428299	-1.855096	0.352352
C	-1.836601	4.215510	0.933305
C	4.143843	-0.146303	-1.239469
C	4.756400	-2.194729	0.603544
C	-1.732287	4.744233	2.349385
C	-2.750974	5.062668	0.067501
C	5.440551	-0.515118	-0.962182
C	5.764051	-1.522553	-0.056149
H	-2.420909	0.214380	-1.634624
H	-4.290495	-1.319298	-1.763697
H	-0.397298	-3.218621	0.297712
H	-5.160932	1.441029	-0.762365
H	-6.090575	0.366066	-1.794594
H	-4.595723	1.079059	-2.390837
H	-4.482669	-2.041799	0.609935
H	-6.016246	-1.470430	-0.021080
H	-5.101777	-0.445223	1.057661
H	-3.310000	0.782396	1.100426
H	-1.072956	-0.450200	1.073015
H	0.534684	-3.490296	2.605436
H	-1.191875	-3.103138	2.620933
H	0.008182	-1.862852	3.015133
H	-0.842239	4.177168	0.481405
H	3.931789	0.640516	-1.950311
H	4.982131	-2.981455	1.310155
H	-1.323142	5.754135	2.337108
H	-2.710048	4.786484	2.831160
H	-1.074651	4.125962	2.960099
H	-3.758848	5.101969	0.483926
H	-2.806187	4.683461	-0.951447
H	-2.371458	6.083700	0.017899
H	6.802640	-1.767734	0.118507

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	1.726889
S1	C15	1.752103
F2	C25	1.338385
O3	C11	1.211674
O4	C20	1.438463
O4	C17	1.335540
O5	C17	1.204161
N6	H36	1.007860
N6	C17	1.365739
N6	C10	1.444537
N7	H37	1.007577
N7	C12	1.441156
N7	C11	1.354090
N8	C19	1.373278
N8	C15	1.279409
C9	C10	1.536279
C9	H28	1.091643
C9	C13	1.523993
C9	C14	1.525692
C10	C11	1.531751
C10	H27	1.094254
C12	C15	1.505320
C12	H29	1.093425
C12	C16	1.522971
C13	H31	1.090469
C13	H30	1.091900
C13	H32	1.090917
C14	H33	1.090165
C14	H35	1.093803
C14	H34	1.090173
C16	H40	1.090854
C16	H39	1.089104
C16	H38	1.087503
C18	C21	1.390010
C18	C19	1.404445
C19	C22	1.393664
C20	C23	1.515161
C20	C24	1.517686
C20	H41	1.092904
C21	C25	1.376359
C21	H42	1.081364
C22	C26	1.379266
C22	H43	1.081292
C23	H45	1.090829
C23	H46	1.089824
C23	H44	1.089703
C24	H49	1.090412
C24	H48	1.088624
C24	H47	1.091221
C25	C26	1.393009
C26	H50	1.081335

Total SCF energy

	Value	Units
Total Energy	-1588.54987622	Eh
Nuclear Repulsion	2554.91038224	Eh
Electronic Energy	-4143.46025846	Eh
One Electron Energy	-7253.14575047	Eh
Two Electron Energy	3109.68549201	Eh
Potential Energy	-3171.42184833	Eh
Kinetic Energy	1582.87197211	Eh
Virial Ratio	2.00358709
Dispersion correction	-0.024702915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.59773	45.57613	-1.02159
y	16.31965	-15.28931	1.03034
z	12.90145	-11.47568	1.42577
μ [Debye]			5.17060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54987622	Eh
Final Single Point Energy	-1588.57457913
Nuclear Repulsion	2554.91038224	Eh
Dispersion correction	-0.024702915	Eh

Report data

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