Benzoximate_CONF111_gas

Title:	Benzoximate_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352306
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_CONF111_gas
Cl	1.475562	3.237601	-2.362048
O	-0.036892	0.711542	-2.081633
O	2.122777	-0.839157	1.776575
O	-1.157763	-1.042331	-0.012494
O	1.845138	-2.571576	-0.615429
O	-0.931429	-0.072091	1.994259
N	0.523496	-2.437182	-0.339242
C	1.063172	-0.047157	-0.131319
C	0.898379	0.906943	-1.127109
C	2.028989	0.132341	0.866285
C	0.191528	-1.237547	-0.135425
C	1.692001	2.052549	-1.127957
C	2.808316	1.283809	0.858977
C	2.630775	2.236629	-0.132785
C	-3.065780	-0.076280	0.941943
C	-1.619325	-0.370405	1.061262
C	-3.696676	0.529470	2.025522
C	-3.797548	-0.373789	-0.205226
C	0.441389	0.056547	-3.246336
C	2.996808	-0.671189	2.862401
C	-5.045939	0.830186	1.965168
C	-5.147816	-0.069849	-0.261009
C	-5.773241	0.530871	0.821535
C	2.191855	-3.944651	-0.654437
C	3.666136	-4.033062	-0.971552
H	3.552191	1.464404	1.621510
H	3.237120	3.131857	-0.129296
H	-3.123280	0.762878	2.912339
H	-3.317463	-0.836647	-1.055350
H	1.178006	0.664638	-3.777139
H	-0.418119	-0.099361	-3.894519
H	0.887543	-0.912517	-3.007619
H	4.042031	-0.604652	2.544384
H	2.880162	-1.551813	3.489046
H	2.749594	0.214184	3.455266
H	-5.531670	1.299783	2.809942
H	-5.712912	-0.300109	-1.154245
H	-6.828218	0.767109	0.773617
H	1.596713	-4.462771	-1.413591
H	1.976514	-4.414857	0.310173
H	4.265728	-3.530592	-0.212914
H	3.972805	-5.078171	-1.003685
H	3.895326	-3.586764	-1.938936

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	1.724580
O2	C9	1.350566
O2	C19	1.419262
O3	C20	1.403981
O3	C10	1.334628
O4	C11	1.368871
O4	C16	1.348138
O5	C24	1.416711
O5	N7	1.356864
O6	C16	1.196944
N7	C11	1.261296
C8	C10	1.400084
C8	C9	1.388907
C8	C11	1.475401
C9	C12	1.393646
C10	C13	1.390425
C12	C14	1.380416
C13	H26	1.080473
C13	C14	1.386715
C14	H27	1.081249
C15	C18	1.392836
C15	C16	1.480871
C15	C17	1.392518
C17	H28	1.081530
C17	C21	1.383685
C18	H29	1.080477
C18	C22	1.385177
C19	H31	1.087751
C19	H32	1.093217
C19	H30	1.092763
C20	H35	1.093841
C20	H33	1.094556
C20	H34	1.087101
C21	C23	1.387968
C21	H36	1.081711
C22	C23	1.387055
C22	H37	1.081769
C23	H38	1.082165
C24	C25	1.510590
C24	H39	1.094969
C24	H40	1.094503
C25	H43	1.089744
C25	H42	1.089647
C25	H41	1.089733

Total SCF energy

	Value	Units
Total Energy	-1587.85828129	Eh
Nuclear Repulsion	2410.93463701	Eh
Electronic Energy	-3998.79291830	Eh
One Electron Energy	-6967.58199869	Eh
Two Electron Energy	2968.78908039	Eh
Potential Energy	-3170.47961989	Eh
Kinetic Energy	1582.62133861	Eh
Virial Ratio	2.00330903
Dispersion correction	-0.021172814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.43460	-5.94766	0.48694
y	-19.36901	18.94436	-0.42465
z	4.79097	-4.62162	0.16935
μ [Debye]			1.69772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85828129	Eh
Final Single Point Energy	-1587.8794541
Nuclear Repulsion	2410.93463701	Eh
Dispersion correction	-0.021172814	Eh

Report data

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