benthiavalicarb_CONF429_water

Title:	benthiavalicarb_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399266
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_CONF429_water
S	2.481144	-2.029755	-2.135555
F	6.861314	-1.217035	0.439420
O	-0.450287	0.467647	-1.135869
O	-3.414946	3.575701	0.093666
O	-4.607799	1.706903	0.538273
N	-2.340120	1.674562	0.354319
N	-1.212515	-1.594276	-0.669544
N	1.454851	-1.921946	0.225226
C	-1.634109	-0.065289	1.988482
C	-2.147544	0.265396	0.568882
C	-1.192608	-0.266008	-0.494362
C	-0.258653	-2.257863	-1.526078
C	-2.670209	0.316506	3.037886
C	-0.289794	0.584875	2.292203
C	1.142708	-2.060957	-1.009345
C	-0.590568	-3.740665	-1.627699
C	-3.543855	2.269925	0.344692
C	3.554641	-1.788048	-0.802739
C	2.809309	-1.751170	0.385526
C	-4.601829	4.379994	-0.070405
C	4.933499	-1.618233	-0.816641
C	3.461928	-1.532202	1.597052
C	-5.175471	4.192609	-1.461427
C	-4.174800	5.809898	0.181813
C	5.532981	-1.400987	0.403307
C	4.830588	-1.354625	1.604012
H	-3.109451	-0.234986	0.438422
H	-1.507466	-1.151614	2.029276
H	-0.319142	-1.821564	-2.526713
H	-2.341675	-0.010108	4.025383
H	-3.636653	-0.149854	2.841596
H	-2.818196	1.396664	3.087532
H	0.491073	0.282936	1.593834
H	0.046106	0.299358	3.289878
H	-0.355305	1.674399	2.274372
H	-1.523587	2.239654	0.176285
H	-1.795027	-2.164062	-0.073527
H	-1.588520	-3.875801	-2.043613
H	-0.548373	-4.220988	-0.650175
H	0.115385	-4.244049	-2.285983
H	-5.338901	4.086012	0.680135
H	5.513484	-1.643876	-1.729539
H	2.897447	-1.496507	2.519132
H	-4.453031	4.485402	-2.225112
H	-5.478361	3.162645	-1.648406
H	-6.058803	4.820509	-1.579152
H	-5.036732	6.469217	0.084136
H	-3.423456	6.135426	-0.539485
H	-3.770356	5.938255	1.186147
H	5.360271	-1.177089	2.530431

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	1.749495
S1	C18	1.728357
F2	C25	1.341496
O3	C11	1.225080
O4	C17	1.335920
O4	C20	1.443086
O5	C17	1.219198
N6	H36	1.008837
N6	C10	1.438357
N6	C17	1.342955
N7	C12	1.443555
N7	C11	1.339918
N7	H37	1.009561
N8	C15	1.280985
N8	C19	1.374561
C9	C13	1.523325
C9	H28	1.094443
C9	C10	1.545391
C9	C14	1.523858
C10	H27	1.092093
C10	C11	1.524723
C12	C15	1.506518
C12	H29	1.093291
C12	C16	1.522891
C13	H30	1.090762
C13	H32	1.091378
C13	H31	1.090887
C14	H34	1.090736
C14	H35	1.091637
C14	H33	1.090248
C16	H40	1.088624
C16	H39	1.089974
C16	H38	1.089566
C18	C19	1.403158
C18	C21	1.389345
C19	C22	1.393432
C20	C23	1.516285
C20	C24	1.513471
C20	H41	1.092250
C21	H42	1.081861
C21	C25	1.376535
C22	C26	1.380149
C22	H43	1.081732
C23	H46	1.090134
C23	H45	1.089738
C23	H44	1.091266
C24	H47	1.089573
C24	H49	1.090292
C24	H48	1.091218
C25	C26	1.391833
C26	H50	1.081820

Solvation input


CPCM Dielectric	-0.04899296Eh
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	-1588.57242447	Eh
Nuclear Repulsion	2534.52219915	Eh
Electronic Energy	-4123.09462362	Eh
One Electron Energy	-7213.87063244	Eh
Two Electron Energy	3090.77600882	Eh
Potential Energy	-3171.37794745	Eh
Kinetic Energy	1582.80552298	Eh
Virial Ratio	2.00364347
Dispersion correction	-0.025626349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.18258	42.96899	-0.21360
y	19.08291	-20.44111	-1.35820
z	10.54655	-10.42425	0.12230
μ [Debye]			3.50850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57242447	Eh
Final Single Point Energy	-1588.59805082
CPCM Dielectric	-0.04899296	Eh
Nuclear Repulsion	2534.52219915	Eh
Dispersion correction	-0.025626349	Eh

Report data

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