Benzoximate_CONF97_water

Title:	Benzoximate_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H18ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Benzoximate_CONF97_water
Cl	2.404749	2.596554	2.265951
O	0.802139	0.178247	1.961340
O	0.967872	-0.055341	-2.741359
O	-1.186029	-1.043730	0.174124
O	1.626007	-2.448542	-1.192206
O	-1.806033	0.548456	-1.268855
N	0.344183	-2.323316	-0.775821
C	0.911297	0.051459	-0.419197
C	1.234297	0.673115	0.784419
C	1.352972	0.591882	-1.634985
C	0.057398	-1.146762	-0.404508
C	1.998355	1.837202	0.769879
C	2.116016	1.754163	-1.631532
C	2.427352	2.371450	-0.430158
C	-3.262169	-0.011466	0.528872
C	-2.039120	-0.110205	-0.289338
C	-4.099159	1.084239	0.319364
C	-3.603655	-0.975625	1.477492
C	1.381885	-1.052386	2.409094
C	1.355741	0.459743	-4.004955
C	-5.261079	1.219987	1.059278
C	-4.777567	-0.842752	2.201647
C	-5.603514	0.254698	1.997555
C	1.871940	-3.779914	-1.649819
C	3.329435	-3.870706	-2.022667
H	2.467567	2.201357	-2.550235
H	3.022370	3.274548	-0.438671
H	-3.838193	1.836851	-0.412570
H	-2.971521	-1.835558	1.649945
H	0.618680	-1.829651	2.451354
H	1.780652	-0.896029	3.411298
H	2.193122	-1.383201	1.759129
H	2.441265	0.465652	-4.122530
H	0.969192	1.468020	-4.166921
H	0.925666	-0.205511	-4.749058
H	-5.901807	2.076999	0.901890
H	-5.046826	-1.597411	2.928243
H	-6.516511	0.356801	2.569213
H	1.236602	-3.999224	-2.512078
H	1.628147	-4.493121	-0.858201
H	3.543039	-4.879691	-2.373898
H	3.585945	-3.178284	-2.824810
H	3.976988	-3.671003	-1.168652

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.726269
O2	C9	1.347886
O2	C19	1.432148
O3	C10	1.338381
O3	C20	1.418601
O4	C11	1.375333
O4	C16	1.346859
O5	C24	1.429141
O5	N7	1.353562
O6	C16	1.203170
N7	C11	1.266648
C8	C11	1.471425
C8	C9	1.392651
C8	C10	1.401882
C9	C12	1.392514
C10	C13	1.390376
C12	C14	1.381864
C13	H26	1.080549
C13	C14	1.386100
C14	H27	1.081529
C15	C17	1.394638
C15	C18	1.395025
C15	C16	1.474810
C17	H28	1.081783
C17	C21	1.384181
C18	H29	1.081119
C18	C22	1.385686
C19	H31	1.089897
C19	H32	1.090871
C19	H30	1.090142
C20	H34	1.091914
C20	H33	1.091889
C20	H35	1.086838
C21	H36	1.081560
C21	C23	1.389031
C22	H37	1.081643
C22	C23	1.388610
C23	H38	1.082027
C24	C25	1.507166
C24	H39	1.093271
C24	H40	1.093050
C25	H42	1.090266
C25	H41	1.089514
C25	H43	1.090205

Solvation input


CPCM Dielectric	-0.03750446Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1587.86918529	Eh
Nuclear Repulsion	2409.76183173	Eh
Electronic Energy	-3997.63101702	Eh
One Electron Energy	-6967.28595134	Eh
Two Electron Energy	2969.65493433	Eh
Potential Energy	-3170.40753380	Eh
Kinetic Energy	1582.53834851	Eh
Virial Ratio	2.00336854
Dispersion correction	-0.021359894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78886	-1.36533	0.42353
y	-17.96398	17.27728	-0.68670
z	-12.88461	12.36659	-0.51802
μ [Debye]			2.43705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.86918529	Eh
Final Single Point Energy	-1587.89054518
CPCM Dielectric	-0.03750446	Eh
Nuclear Repulsion	2409.76183173	Eh
Dispersion correction	-0.021359894	Eh

Report data

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