Benzoximate_CONF51_gas

Title:	Benzoximate_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352299
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_CONF51_gas
Cl	2.581499	2.392568	2.552550
O	0.999492	-0.061140	2.076749
O	1.160487	0.037401	-2.606957
O	-1.014233	-1.126964	0.183594
O	1.907918	-2.421930	-1.047655
O	-1.613675	0.448060	-1.291514
N	0.593995	-2.353615	-0.709385
C	1.086682	0.015974	-0.284970
C	1.420536	0.554251	0.950886
C	1.516769	0.632877	-1.465713
C	0.252747	-1.200419	-0.330817
C	2.177661	1.722422	1.015354
C	2.262554	1.803717	-1.386968
C	2.583128	2.341545	-0.149643
C	-3.113657	-0.119555	0.463371
C	-1.859437	-0.205237	-0.319085
C	-3.335134	-0.873472	1.613181
C	-4.093473	0.763956	0.017686
C	1.919499	-1.003979	2.606592
C	1.424235	0.688255	-3.823138
C	-4.528392	-0.743536	2.304822
C	-5.283012	0.891000	0.712496
C	-5.502299	0.136425	1.856589
C	2.165946	-3.635254	-1.730977
C	1.597182	-3.652601	-3.134496
H	2.597902	2.317545	-2.276343
H	3.162532	3.252926	-0.096130
H	-2.579930	-1.557733	1.972326
H	-3.915145	1.350260	-0.873288
H	2.851015	-0.526432	2.919999
H	2.150052	-1.789716	1.882638
H	1.444286	-1.451609	3.476545
H	0.995891	0.064593	-4.603803
H	2.497224	0.794673	-4.010938
H	0.955889	1.675605	-3.868347
H	-4.697148	-1.329912	3.197994
H	-6.040152	1.579886	0.362802
H	-6.432598	0.235410	2.400490
H	1.785355	-4.480048	-1.148416
H	3.254265	-3.707814	-1.754252
H	1.870924	-4.581281	-3.636399
H	0.509992	-3.585567	-3.120240
H	1.983281	-2.821443	-3.724403

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	1.724863
O2	C9	1.350389
O2	C19	1.419891
O3	C20	1.404375
O3	C10	1.335652
O4	C11	1.369399
O4	C16	1.347827
O5	C24	1.416214
O5	N7	1.358487
O6	C16	1.197002
N7	C11	1.260803
C8	C11	1.475521
C8	C10	1.399892
C8	C9	1.388719
C9	C12	1.393563
C10	C13	1.390418
C12	C14	1.380194
C13	C14	1.386723
C13	H26	1.080493
C14	H27	1.081290
C15	C17	1.392661
C15	C16	1.480759
C15	C18	1.392575
C17	H28	1.080524
C17	C21	1.385321
C18	C22	1.383439
C18	H29	1.081382
C19	H30	1.092702
C19	H31	1.092999
C19	H32	1.087666
C20	H34	1.094486
C20	H35	1.093733
C20	H33	1.087139
C21	H36	1.081698
C21	C23	1.386989
C22	C23	1.387955
C22	H37	1.081717
C23	H38	1.082166
C24	H39	1.094488
C24	H40	1.090983
C24	C25	1.514483
C25	H43	1.089902
C25	H41	1.090545
C25	H42	1.089348

Total SCF energy

	Value	Units
Total Energy	-1587.85811062	Eh
Nuclear Repulsion	2419.72638363	Eh
Electronic Energy	-4007.58449425	Eh
One Electron Energy	-6985.19167749	Eh
Two Electron Energy	2977.60718324	Eh
Potential Energy	-3170.48249162	Eh
Kinetic Energy	1582.62438099	Eh
Virial Ratio	2.00330699
Dispersion correction	-0.021776470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77402	1.97198	0.19796
y	-15.40909	15.17655	-0.23255
z	-16.06826	15.51173	-0.55653
μ [Debye]			1.61358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85811062	Eh
Final Single Point Energy	-1587.87988709
Nuclear Repulsion	2419.72638363	Eh
Dispersion correction	-0.021776470	Eh

Report data

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