benthiavalicarb_CONF306_gas

Title:	benthiavalicarb_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399478
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_CONF306_gas
S	2.474674	-3.406903	-0.035600
F	7.236140	-2.559100	-1.786626
O	-2.274602	-1.019515	-0.005787
O	-5.193175	2.307290	0.793412
O	-3.316538	3.465303	1.296452
N	-3.232463	1.412571	0.332076
N	-0.216686	-0.486469	0.738325
N	2.390050	-0.831969	0.027956
C	-1.195193	2.048570	-0.916623
C	-1.798879	1.312785	0.304966
C	-1.463872	-0.176785	0.327531
C	0.266812	-1.843202	0.759464
C	-1.565634	1.385946	-2.236883
C	0.310881	2.261347	-0.807301
C	1.682579	-1.873181	0.259098
C	0.150915	-2.467894	2.152003
C	-3.866998	2.486148	0.848391
C	3.886868	-2.542147	-0.531244
C	3.644876	-1.164688	-0.424913
C	-6.038362	3.360506	1.273104
C	5.098790	-3.044249	-0.987057
C	4.645290	-0.264158	-0.782687
C	-7.364924	2.711115	1.616040
C	-6.185495	4.447398	0.222855
C	6.058111	-2.119419	-1.334246
C	5.855207	-0.744907	-1.238791
H	-1.397339	1.785318	1.208151
H	-1.659031	3.038365	-0.885920
H	-0.354811	-2.420698	0.070439
H	-1.068983	0.421897	-2.362640
H	-1.263131	2.016631	-3.073686
H	-2.639994	1.223768	-2.323184
H	0.646885	2.944326	-1.588286
H	0.880760	1.338737	-0.926572
H	0.585512	2.713891	0.148628
H	-3.758787	0.602471	0.043157
H	0.439469	0.245169	0.959239
H	0.749506	-1.916917	2.877275
H	0.484851	-3.505677	2.154950
H	-0.889442	-2.449748	2.472354
H	-5.597616	3.790024	2.176606
H	5.293551	-4.104052	-1.076797
H	4.462701	0.798723	-0.704523
H	-7.827872	2.265532	0.734212
H	-7.245553	1.932511	2.369324
H	-8.052723	3.458097	2.012504
H	-5.229343	4.916684	-0.002940
H	-6.858242	5.225788	0.584867
H	-6.605825	4.044771	-0.700147
H	6.648639	-0.069172	-1.526774

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	1.728513
S1	C15	1.751161
F2	C25	1.336308
O3	C11	1.215968
O4	C17	1.339313
O4	C20	1.433077
O5	C17	1.209343
N6	H36	1.008342
N6	C10	1.437308
N6	C17	1.349735
N7	H37	1.007292
N7	C12	1.440466
N7	C11	1.349121
N8	C19	1.374911
N8	C15	1.279869
C9	C13	1.522952
C9	C10	1.548579
C9	H28	1.093518
C9	C14	1.524954
C10	H27	1.095566
C10	C11	1.526944
C12	H29	1.093011
C12	C16	1.530633
C12	C15	1.501886
C13	H31	1.090647
C13	H32	1.089954
C13	H30	1.091727
C14	H34	1.090961
C14	H33	1.090549
C14	H35	1.092712
C16	H40	1.088713
C16	H39	1.090191
C16	H38	1.089911
C18	C19	1.402590
C18	C21	1.388750
C19	C22	1.392762
C20	H41	1.093187
C20	C23	1.516272
C20	C24	1.518554
C21	H42	1.081280
C21	C25	1.377007
C22	H43	1.081279
C22	C26	1.379511
C23	H44	1.091094
C23	H46	1.090061
C23	H45	1.089913
C24	H47	1.088779
C24	H48	1.090657
C24	H49	1.091200
C25	C26	1.392683
C26	H50	1.081243

Total SCF energy

	Value	Units
Total Energy	-1588.55124970	Eh
Nuclear Repulsion	2475.11010036	Eh
Electronic Energy	-4063.66135006	Eh
One Electron Energy	-7093.50763034	Eh
Two Electron Energy	3029.84628028	Eh
Potential Energy	-3171.41081177	Eh
Kinetic Energy	1582.85956207	Eh
Virial Ratio	2.00359583
Dispersion correction	-0.024464083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.52191	46.07601	0.55410
y	29.46380	-29.86839	-0.40459
z	4.26473	-4.11112	0.15361
μ [Debye]			1.78709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5512497	Eh
Final Single Point Energy	-1588.57571378
Nuclear Repulsion	2475.11010036	Eh
Dispersion correction	-0.024464083	Eh

Report data

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