benthiavalicarb_CONF724_water

Title:	benthiavalicarb_CONF724_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399242
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_CONF724_water
S	1.444664	-0.562157	-0.519219
F	6.431877	0.004711	-1.648765
O	-1.845658	-2.326172	-1.195690
O	-2.469660	2.906080	1.076627
O	-1.680917	2.495912	-0.999207
N	-2.669006	0.871297	0.254797
N	-1.082810	-1.265926	0.648928
N	2.325359	-2.511758	0.924348
C	-4.156955	-0.545610	-1.121701
C	-2.714529	-0.139541	-0.771699
C	-1.846091	-1.353475	-0.451385
C	-0.132870	-2.273545	1.058451
C	-4.922763	0.649738	-1.673135
C	-4.893198	-1.174348	0.055883
C	1.248329	-1.904400	0.586019
C	-0.170705	-2.473027	2.566470
C	-2.232903	2.129684	0.021533
C	3.145946	-0.861457	-0.521365
C	3.425588	-1.950478	0.318639
C	-2.137304	4.310996	1.001600
C	4.146235	-0.177537	-1.202697
C	4.745979	-2.366876	0.482236
C	-1.991696	4.783518	2.431441
C	-3.219887	5.062804	0.253807
C	5.433305	-0.624838	-1.009904
C	5.753122	-1.699904	-0.185157
H	-2.263540	0.287349	-1.671426
H	-4.084223	-1.291664	-1.915920
H	-0.403653	-3.211678	0.569085
H	-5.056891	1.430408	-0.921619
H	-5.916255	0.344591	-2.003802
H	-4.411742	1.093814	-2.529103
H	-4.364170	-2.036568	0.465713
H	-5.878545	-1.519173	-0.258938
H	-5.053657	-0.462397	0.868728
H	-3.221086	0.723151	1.088278
H	-1.136632	-0.422938	1.203110
H	-1.165122	-2.793008	2.873862
H	0.077272	-1.550435	3.092367
H	0.538943	-3.239857	2.868232
H	-1.180606	4.421888	0.486601
H	3.937090	0.661574	-1.852891
H	4.976302	-3.203651	1.127831
H	-1.212980	4.231835	2.958833
H	-1.713165	5.836897	2.438039
H	-2.926534	4.681563	2.984730
H	-2.969393	6.123345	0.219419
H	-4.184317	4.962863	0.754376
H	-3.326569	4.718096	-0.774650
H	6.785154	-2.004377	-0.072902

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	1.727410
S1	C15	1.749776
F2	C25	1.342245
O3	C11	1.224798
O4	C20	1.445641
O4	C17	1.331190
O5	C17	1.216849
N6	H36	1.010658
N6	C17	1.352086
N6	C10	1.441374
N7	H37	1.010269
N7	C12	1.444088
N7	C11	1.341995
N8	C19	1.375653
N8	C15	1.281930
C9	C10	1.538826
C9	H28	1.092094
C9	C13	1.522957
C9	C14	1.524490
C10	C11	1.526572
C10	H27	1.093222
C12	C16	1.521626
C12	H29	1.092198
C12	C15	1.505713
C13	H31	1.090634
C13	H30	1.091885
C13	H32	1.091342
C14	H33	1.091446
C14	H35	1.092400
C14	H34	1.090378
C16	H39	1.090521
C16	H38	1.088918
C16	H40	1.087515
C18	C21	1.390158
C18	C19	1.403486
C19	C22	1.394125
C20	C23	1.512919
C20	C24	1.515386
C20	H41	1.092150
C21	C25	1.376153
C21	H42	1.081943
C22	C26	1.380073
C22	H43	1.081681
C23	H45	1.089601
C23	H46	1.091075
C23	H44	1.090365
C24	H47	1.090265
C24	H49	1.089921
C24	H48	1.091184
C25	C26	1.392213
C26	H50	1.081848

Solvation input


CPCM Dielectric	-0.04981554Eh
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	-1588.57286649	Eh
Nuclear Repulsion	2554.11741642	Eh
Electronic Energy	-4142.69028291	Eh
One Electron Energy	-7251.74328724	Eh
Two Electron Energy	3109.05300433	Eh
Potential Energy	-3171.37395053	Eh
Kinetic Energy	1582.80108404	Eh
Virial Ratio	2.00364656
Dispersion correction	-0.024800453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.62634	46.16404	-1.46230
y	16.65655	-15.30776	1.34879
z	13.13657	-10.46529	2.67128
μ [Debye]			8.46587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57286649	Eh
Final Single Point Energy	-1588.59766695
CPCM Dielectric	-0.04981554	Eh
Nuclear Repulsion	2554.11741642	Eh
Dispersion correction	-0.024800453	Eh

Report data

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