Benzoximate_CONF50_water

Title:	Benzoximate_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352269
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_CONF50_water
Cl	2.356740	2.533607	2.519454
O	0.823072	0.050168	2.059131
O	1.216860	-0.012631	-2.620427
O	-1.014612	-1.165659	0.183407
O	1.913689	-2.410672	-1.091833
O	-1.645010	0.394947	-1.285526
N	0.602451	-2.356537	-0.745056
C	1.059238	0.023579	-0.300157
C	1.312836	0.617995	0.931468
C	1.545671	0.604160	-1.479613
C	0.251436	-1.206185	-0.348716
C	2.061823	1.789501	0.988766
C	2.300405	1.769777	-1.405294
C	2.547903	2.356990	-0.174119
C	-3.101238	-0.143548	0.519300
C	-1.876616	-0.246761	-0.294200
C	-3.346341	-0.978339	1.609929
C	-4.033308	0.833614	0.170316
C	1.714144	-0.879380	2.680262
C	1.730370	0.490010	-3.843600
C	-4.517705	-0.835914	2.336218
C	-5.196873	0.976520	0.905676
C	-5.441629	0.140192	1.987494
C	2.196143	-3.611393	-1.808607
C	1.669618	-3.586443	-3.224773
H	2.689778	2.246607	-2.293459
H	3.128428	3.268463	-0.130123
H	-2.638080	-1.743123	1.896587
H	-3.847100	1.487563	-0.670841
H	1.966219	-1.700568	2.005965
H	1.196080	-1.279090	3.548690
H	2.635505	-0.394214	3.007749
H	1.348392	-0.161292	-4.625390
H	2.821866	0.464454	-3.862671
H	1.389576	1.509040	-4.037497
H	-4.708609	-1.488701	3.177145
H	-5.912908	1.741015	0.636131
H	-6.352999	0.250055	2.560429
H	1.806803	-4.471175	-1.257332
H	3.284129	-3.676725	-1.803249
H	1.944595	-4.514335	-3.727165
H	0.582625	-3.506193	-3.253996
H	2.094993	-2.760485	-3.796325

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	1.727332
O2	C9	1.354223
O2	C19	1.429641
O3	C20	1.418624
O3	C10	1.337910
O4	C11	1.373927
O4	C16	1.347417
O5	C24	1.426631
O5	N7	1.357398
O6	C16	1.203394
N7	C11	1.266336
C8	C9	1.390878
C8	C11	1.472149
C8	C10	1.401716
C9	C12	1.391650
C10	C13	1.390615
C12	C14	1.382251
C13	C14	1.386314
C13	H26	1.080655
C14	H27	1.081540
C15	C18	1.394772
C15	C17	1.395143
C15	C16	1.473816
C17	H28	1.081065
C17	C21	1.385595
C18	H29	1.081604
C18	C22	1.383857
C19	H30	1.092048
C19	H32	1.091577
C19	H31	1.087348
C20	H33	1.086875
C20	H34	1.091962
C20	H35	1.091860
C21	H36	1.081542
C21	C23	1.388534
C22	H37	1.081579
C22	C23	1.389129
C23	H38	1.082090
C24	H39	1.093030
C24	H40	1.089959
C24	C25	1.511085
C25	H43	1.090790
C25	H41	1.090410
C25	H42	1.090343

Solvation input


CPCM Dielectric	-0.03763030Eh
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	-1587.87104454	Eh
Nuclear Repulsion	2420.79970238	Eh
Electronic Energy	-4008.67074692	Eh
One Electron Energy	-6989.48782631	Eh
Two Electron Energy	2980.81707939	Eh
Potential Energy	-3170.41614619	Eh
Kinetic Energy	1582.54510166	Eh
Virial Ratio	2.00336543
Dispersion correction	-0.021941733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20531	0.81934	0.61404
y	-15.94780	15.66155	-0.28625
z	-15.83282	15.30223	-0.53059
μ [Debye]			2.18728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87104454	Eh
Final Single Point Energy	-1587.89298627
CPCM Dielectric	-0.0376303	Eh
Nuclear Repulsion	2420.79970238	Eh
Dispersion correction	-0.021941733	Eh

Report data

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