benthiavalicarb_CONF666_water

Title:	benthiavalicarb_CONF666_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399253
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_CONF666_water
S	1.121158	-0.265885	-0.474146
F	6.063619	1.132187	-0.693890
O	-2.315368	-2.248613	-1.626560
O	-1.744588	2.679838	0.642744
O	-1.513499	1.814639	-1.431381
N	-2.864197	0.848523	0.113776
N	-1.372601	-1.441538	0.265731
N	2.108424	-2.417938	0.553640
C	-4.668452	-0.765979	-0.372024
C	-3.261618	-0.250830	-0.728096
C	-2.263671	-1.407304	-0.737672
C	-0.364922	-2.464480	0.429385
C	-5.704198	0.336803	-0.551771
C	-4.755536	-1.384555	1.019189
C	0.998946	-1.857173	0.239432
C	-0.489700	-3.157865	1.778639
C	-1.994211	1.788062	-0.313361
C	2.836842	-0.369268	-0.316670
C	3.178215	-1.606586	0.250751
C	-0.918395	3.826183	0.333318
C	3.794583	0.581085	-0.651286
C	4.520658	-1.909862	0.473531
C	0.552125	3.459674	0.352442
C	-1.256102	4.871609	1.374449
C	5.104208	0.241325	-0.401515
C	5.486771	-0.981171	0.143453
H	-3.304639	0.101604	-1.761204
H	-4.884657	-1.548637	-1.103309
H	-0.509179	-3.200436	-0.364751
H	-5.603312	1.120234	0.201108
H	-6.710400	-0.073328	-0.459798
H	-5.624831	0.803767	-1.534808
H	-4.524611	-0.667935	1.810831
H	-4.088509	-2.239704	1.137948
H	-5.769451	-1.741585	1.202380
H	-3.256342	0.932690	1.040589
H	-1.452305	-0.749928	0.999422
H	-0.363381	-2.449489	2.597772
H	0.260449	-3.938827	1.881629
H	-1.472557	-3.619000	1.866803
H	-1.195644	4.200775	-0.654790
H	3.536238	1.540951	-1.079448
H	4.800294	-2.861794	0.904310
H	1.147966	4.360263	0.201003
H	0.838890	3.026632	1.312063
H	0.818049	2.759512	-0.437789
H	-2.318895	5.114347	1.370566
H	-0.706939	5.787811	1.158661
H	-0.977378	4.543977	2.377239
H	6.534831	-1.191959	0.309485

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	1.725995
S1	C15	1.748235
F2	C25	1.341487
O3	C11	1.224988
O4	C17	1.331057
O4	C20	1.446529
O5	C17	1.217275
N6	H36	1.009873
N6	C17	1.349835
N6	C10	1.440579
N7	H37	1.011425
N7	C11	1.342384
N7	C12	1.445202
N8	C19	1.376404
N8	C15	1.282235
C9	C10	1.539918
C9	H28	1.092738
C9	C14	1.525022
C9	C13	1.523551
C10	C11	1.527554
C10	H27	1.092416
C12	C15	1.505005
C12	H29	1.092288
C12	C16	1.522117
C13	H31	1.090463
C13	H32	1.091199
C13	H30	1.091224
C14	H33	1.092505
C14	H35	1.090437
C14	H34	1.091013
C16	H39	1.087765
C16	H38	1.090290
C16	H40	1.089232
C18	C21	1.390110
C18	C19	1.403374
C19	C22	1.394188
C20	C23	1.515626
C20	C24	1.513577
C20	H41	1.092494
C21	C25	1.375842
C21	H42	1.082316
C22	H43	1.081638
C22	C26	1.380142
C23	H44	1.090422
C23	H45	1.091161
C23	H46	1.088764
C24	H49	1.091154
C24	H47	1.090168
C24	H48	1.089757
C25	C26	1.392064
C26	H50	1.081863

Solvation input


CPCM Dielectric	-0.05243243Eh
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	-1588.57122561	Eh
Nuclear Repulsion	2629.50473115	Eh
Electronic Energy	-4218.07595675	Eh
One Electron Energy	-7402.53898317	Eh
Two Electron Energy	3184.46302642	Eh
Potential Energy	-3171.37502359	Eh
Kinetic Energy	1582.80379799	Eh
Virial Ratio	2.00364380
Dispersion correction	-0.026877703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.79261	37.56495	-1.22766
y	8.12741	-6.87408	1.25333
z	13.53559	-10.50241	3.03318
μ [Debye]			8.90651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57122561	Eh
Final Single Point Energy	-1588.59810331
CPCM Dielectric	-0.05243243	Eh
Nuclear Repulsion	2629.50473115	Eh
Dispersion correction	-0.026877703	Eh

Report data

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