Benzoximate_CONF49_gas

Title:	Benzoximate_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352301
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_CONF49_gas
Cl	4.106073	1.470458	-1.749540
O	2.323555	-0.815655	-1.210742
O	-0.524329	1.375131	1.811690
O	-1.216055	-0.950127	0.462513
O	1.920900	-2.004337	1.291489
O	-1.311659	0.265705	-1.421344
N	0.605325	-2.047748	0.985534
C	0.902434	0.300144	0.327824
C	1.989217	0.303916	-0.543667
C	0.547413	1.471645	1.007387
C	0.150912	-0.945128	0.566377
C	2.728568	1.474459	-0.709811
C	1.285684	2.633022	0.822320
C	2.378544	2.623206	-0.029615
C	-3.313346	-0.190364	-0.227088
C	-1.854118	-0.244493	-0.481862
C	-3.907610	-0.816231	0.866346
C	-4.103695	0.515980	-1.130416
C	1.819733	-0.910495	-2.536376
C	-0.961645	2.517472	2.503937
C	-5.279312	-0.738425	1.044986
C	-5.472549	0.595404	-0.944357
C	-6.062836	-0.033875	0.142785
C	2.425466	-3.317433	1.452588
C	2.569930	-4.061785	0.141674
H	1.036984	3.548944	1.338611
H	2.961155	3.523768	-0.165232
H	-3.306692	-1.367370	1.575487
H	-3.638929	1.000413	-1.978321
H	0.731302	-0.847456	-2.555230
H	2.130248	-1.882462	-2.913484
H	2.232031	-0.134447	-3.185175
H	-1.844233	2.217507	3.063161
H	-1.238127	3.328668	1.824065
H	-0.208299	2.885095	3.206773
H	-5.737890	-1.230421	1.892248
H	-6.080416	1.146183	-1.649542
H	-7.133930	0.023743	0.286025
H	1.791458	-3.876425	2.148170
H	3.398854	-3.176629	1.923949
H	3.220032	-3.521897	-0.545651
H	3.004240	-5.046151	0.320463
H	1.602366	-4.206001	-0.338443

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	1.725854
O2	C9	1.345441
O2	C19	1.421315
O3	C20	1.405487
O3	C10	1.343447
O4	C11	1.370916
O4	C16	1.340480
O5	N7	1.351381
O5	C24	1.415896
O6	C16	1.198829
N7	C11	1.264102
C8	C9	1.393057
C8	C10	1.400093
C8	C11	1.473905
C9	C12	1.394423
C10	C13	1.388557
C12	C14	1.380146
C13	C14	1.385725
C13	H26	1.080426
C14	H27	1.081129
C15	C16	1.482291
C15	C17	1.393003
C15	C18	1.392686
C17	H28	1.080619
C17	C21	1.385472
C18	H29	1.081492
C18	C22	1.383722
C19	H30	1.090418
C19	H31	1.087819
C19	H32	1.092328
C20	H35	1.093917
C20	H34	1.093941
C20	H33	1.087047
C21	H36	1.081761
C21	C23	1.387180
C22	H37	1.081733
C22	C23	1.387915
C23	H38	1.082164
C24	H40	1.090638
C24	H39	1.094656
C24	C25	1.514406
C25	H42	1.090673
C25	H41	1.089278
C25	H43	1.089720

Total SCF energy

	Value	Units
Total Energy	-1587.85689823	Eh
Nuclear Repulsion	2429.07383981	Eh
Electronic Energy	-4016.93073805	Eh
One Electron Energy	-7003.81501911	Eh
Two Electron Energy	2986.88428107	Eh
Potential Energy	-3170.47772758	Eh
Kinetic Energy	1582.62082935	Eh
Virial Ratio	2.00330848
Dispersion correction	-0.022383632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.95844	10.77666	-1.18178
y	-8.98210	9.61126	0.62916
z	6.42583	-5.74187	0.68397
μ [Debye]			3.82138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85689823	Eh
Final Single Point Energy	-1587.87928187
Nuclear Repulsion	2429.07383981	Eh
Dispersion correction	-0.022383632	Eh

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