benthiavalicarb_CONF695_water

Title:	benthiavalicarb_CONF695_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399251
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_CONF695_water
S	1.335751	0.048378	-0.112876
F	6.197505	0.166697	-1.782402
O	-1.329388	-1.925651	-1.327351
O	-2.498617	2.882383	0.810467
O	-1.263182	2.129228	-0.925707
N	-3.088693	1.002448	-0.189179
N	-1.340996	-0.914588	0.683144
N	1.992664	-2.330298	0.648918
C	-4.206043	-0.934802	-1.225164
C	-2.898446	-0.141355	-1.043779
C	-1.781573	-1.071577	-0.573774
C	-0.323130	-1.762206	1.262153
C	-5.291377	-0.056198	-1.834894
C	-4.691574	-1.601824	0.057167
C	1.014102	-1.502350	0.629161
C	-0.254440	-1.514940	2.764380
C	-2.201647	2.019198	-0.159170
C	2.952018	-0.479472	-0.417024
C	3.114545	-1.786610	0.065677
C	-1.588313	3.973069	1.074358
C	3.980462	0.208424	-1.049926
C	4.347629	-2.419367	-0.078248
C	-0.420790	3.483068	1.908751
C	-2.398098	5.032818	1.788207
C	5.177429	-0.458437	-1.173843
C	5.383148	-1.750776	-0.700120
H	-2.595606	0.206656	-2.034577
H	-3.970766	-1.722052	-1.945225
H	-0.569211	-2.812508	1.087160
H	-5.643156	0.705069	-1.136905
H	-6.153608	-0.663336	-2.112217
H	-4.939413	0.450199	-2.734961
H	-4.904965	-0.880999	0.849708
H	-3.974655	-2.324848	0.447440
H	-5.618162	-2.143397	-0.135360
H	-3.814406	0.975452	0.512456
H	-1.795208	-0.246228	1.287325
H	-1.215571	-1.740289	3.226111
H	0.002879	-0.478392	2.984640
H	0.496243	-2.158393	3.217624
H	-1.227932	4.374148	0.124831
H	3.858253	1.213905	-1.429922
H	4.490738	-3.424783	0.293768
H	0.255518	4.313278	2.113074
H	-0.762000	3.085954	2.866013
H	0.155871	2.709482	1.401064
H	-2.782499	4.668135	2.741957
H	-3.237746	5.373448	1.182089
H	-1.765426	5.896201	1.991890
H	6.349055	-2.221891	-0.822418

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	1.727267
S1	C15	1.748952
F2	C25	1.342271
O3	C11	1.225476
O4	C20	1.444953
O4	C17	1.331719
O5	C17	1.216718
N6	C17	1.349641
N6	H36	1.009792
N6	C10	1.440424
N7	H37	1.008984
N7	C11	1.341118
N7	C12	1.445600
N8	C19	1.376366
N8	C15	1.281980
C9	C13	1.523701
C9	C10	1.540217
C9	H28	1.092523
C9	C14	1.524805
C10	C11	1.527620
C10	H27	1.092934
C12	C16	1.523990
C12	H29	1.092846
C12	C15	1.502130
C13	H30	1.091084
C13	H32	1.091072
C13	H31	1.090398
C14	H35	1.090382
C14	H34	1.090435
C14	H33	1.092358
C16	H40	1.087652
C16	H38	1.089840
C16	H39	1.090486
C18	C21	1.389771
C18	C19	1.402863
C19	C22	1.393410
C20	C24	1.512746
C20	H41	1.091943
C20	C23	1.516385
C21	C25	1.375787
C21	H42	1.081815
C22	H43	1.081544
C22	C26	1.380593
C23	H45	1.091089
C23	H44	1.090133
C23	H46	1.090284
C24	H49	1.089583
C24	H48	1.090145
C24	H47	1.091053
C25	C26	1.391716
C26	H50	1.081611

Solvation input


CPCM Dielectric	-0.05584163Eh
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	-1588.57357263	Eh
Nuclear Repulsion	2626.32233379	Eh
Electronic Energy	-4214.89590642	Eh
One Electron Energy	-7396.95897763	Eh
Two Electron Energy	3182.06307121	Eh
Potential Energy	-3171.38605726	Eh
Kinetic Energy	1582.81248463	Eh
Virial Ratio	2.00363978
Dispersion correction	-0.026668190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.03957	40.57288	-2.46669
y	10.70152	-9.38032	1.32120
z	15.59712	-12.63809	2.95903
μ [Debye]			10.35170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57357263	Eh
Final Single Point Energy	-1588.60024082
CPCM Dielectric	-0.05584163	Eh
Nuclear Repulsion	2626.32233379	Eh
Dispersion correction	-0.026668190	Eh

Report data

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