benthiavalicarb_CONF721_water

Title:	benthiavalicarb_CONF721_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399243
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_CONF721_water
S	1.423760	-0.484772	-0.427927
F	6.395214	-0.004259	-1.656543
O	-1.692318	-2.262425	-1.207841
O	-2.560617	2.899169	1.102809
O	-1.611011	2.522349	-0.910957
N	-2.730209	0.888880	0.213703
N	-1.114098	-1.207646	0.703392
N	2.288143	-2.493248	0.942914
C	-4.066286	-0.558244	-1.281421
C	-2.667710	-0.110085	-0.823406
C	-1.786578	-1.301292	-0.453509
C	-0.156035	-2.186099	1.161356
C	-4.839322	0.624423	-1.849988
C	-4.855484	-1.250954	-0.176074
C	1.219485	-1.850154	0.646345
C	-0.168815	-2.272449	2.680953
C	-2.253377	2.143058	0.050978
C	3.115404	-0.826836	-0.480038
C	3.387864	-1.943100	0.325926
C	-2.202695	4.299715	1.089267
C	4.115684	-0.150096	-1.168475
C	4.701783	-2.391813	0.451253
C	-2.101467	4.724043	2.537760
C	-3.246112	5.088501	0.324966
C	5.396156	-0.629977	-1.014553
C	5.709383	-1.730121	-0.220786
H	-2.168982	0.342956	-1.684515
H	-3.909446	-1.275547	-2.089841
H	-0.431815	-3.159040	0.748941
H	-4.286882	1.115864	-2.652719
H	-5.055926	1.373496	-1.085939
H	-5.793952	0.293024	-2.260162
H	-4.318258	-2.099997	0.250422
H	-5.798280	-1.631079	-0.570840
H	-5.106366	-0.569027	0.639472
H	-3.348492	0.723877	0.996503
H	-1.229608	-0.371958	1.260281
H	0.546571	-3.015697	3.025374
H	-1.157346	-2.568164	3.029358
H	0.088717	-1.313657	3.132219
H	-1.226369	4.413179	0.613775
H	3.911576	0.709561	-1.792966
H	4.927444	-3.247998	1.072567
H	-1.806846	5.771940	2.587861
H	-3.056492	4.620338	3.055150
H	-1.350190	4.143218	3.073405
H	-4.230565	4.985270	0.784185
H	-3.315438	4.774687	-0.716710
H	-2.982967	6.146478	0.332094
H	6.736783	-2.058010	-0.135678

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	1.726668
S1	C15	1.749302
F2	C25	1.342308
O3	C11	1.225430
O4	C20	1.445621
O4	C17	1.331333
O5	C17	1.217298
N6	C17	1.351596
N6	H36	1.011077
N6	C10	1.441330
N7	H37	1.010862
N7	C12	1.443948
N7	C11	1.341424
N8	C19	1.375763
N8	C15	1.282011
C9	H28	1.092092
C9	C13	1.523008
C9	C10	1.538388
C9	C14	1.524622
C10	H27	1.093382
C10	C11	1.527151
C12	C16	1.522102
C12	H29	1.092133
C12	C15	1.506702
C13	H32	1.090590
C13	H31	1.091695
C13	H30	1.091367
C14	H34	1.090504
C14	H33	1.091506
C14	H35	1.092283
C16	H40	1.090525
C16	H39	1.089049
C16	H38	1.087576
C18	C21	1.390138
C18	C19	1.403516
C19	C22	1.394071
C20	C23	1.512757
C20	C24	1.514945
C20	H41	1.091870
C21	C25	1.376076
C21	H42	1.081970
C22	C26	1.380120
C22	H43	1.081668
C23	H44	1.089679
C23	H45	1.091109
C23	H46	1.090271
C24	H47	1.091186
C24	H49	1.090235
C24	H48	1.090126
C25	C26	1.392298
C26	H50	1.081807

Solvation input


CPCM Dielectric	-0.05066141Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57321825	Eh
Nuclear Repulsion	2559.50250368	Eh
Electronic Energy	-4148.07572193	Eh
One Electron Energy	-7262.63647384	Eh
Two Electron Energy	3114.56075191	Eh
Potential Energy	-3171.36917486	Eh
Kinetic Energy	1582.79595661	Eh
Virial Ratio	2.00365004
Dispersion correction	-0.024839346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.59303	45.89535	-1.69767
y	16.47148	-15.12204	1.34945
z	12.55356	-9.87979	2.67377
μ [Debye]			8.75064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57321825	Eh
Final Single Point Energy	-1588.59805759
CPCM Dielectric	-0.05066141	Eh
Nuclear Repulsion	2559.50250368	Eh
Dispersion correction	-0.024839346	Eh

Report data

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