oxaziclomefone_CONF18_gas

Title:	oxaziclomefone_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379246
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
oxaziclomefone_CONF18_gas
Cl	2.792784	0.722147	3.557406
Cl	5.923858	0.053924	-0.748130
O	-0.656264	-1.832848	0.678754
O	-2.084788	1.159689	-1.563589
N	-0.289585	0.007482	-0.715709
C	0.774017	0.886431	-1.232695
C	2.007177	0.670070	-0.353288
C	0.426005	2.377313	-1.092463
C	1.028452	0.570179	-2.707852
C	0.016219	-1.375258	-0.467121
C	-1.636030	0.229462	-0.932571
C	-2.516645	-0.742251	-0.236844
C	-1.986525	-1.646965	0.611980
C	3.266843	0.454012	-0.892762
C	1.868333	0.752702	1.031601
C	-3.972341	-0.540728	-0.397755
C	2.977755	0.620023	1.844190
C	4.366106	0.326109	-0.054591
C	-2.727731	-2.533637	1.549628
C	4.244118	0.405766	1.319083
C	-4.761853	-0.097881	0.659101
C	-4.578377	-0.777158	-1.628747
C	-6.128427	0.079276	0.499649
C	-5.941744	-0.596921	-1.792538
C	-6.722616	-0.171420	-0.727170
H	-0.327610	2.692807	-1.805617
H	0.068870	2.613010	-0.090581
H	1.332761	2.957955	-1.264394
H	0.101493	0.701642	-3.263915
H	1.374853	-0.453968	-2.860734
H	1.765636	1.244601	-3.144275
H	-0.283684	-2.012625	-1.312664
H	1.079377	-1.509142	-0.288252
H	3.412981	0.379861	-1.960365
H	0.893180	0.907700	1.473131
H	-2.402025	-3.567557	1.431162
H	-3.799976	-2.481770	1.388482
H	-2.523440	-2.248864	2.583644
H	5.104693	0.301914	1.963875
H	-4.298820	0.119779	1.613770
H	-3.975477	-1.109129	-2.463980
H	-6.726627	0.423154	1.333263
H	-6.396693	-0.787923	-2.755635
H	-7.787645	-0.029905	-0.855695

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	C17	1.726196
Cl2	C18	1.726752
O3	C13	1.344844
O3	C10	1.405223
O4	C11	1.210326
N5	C11	1.381745
N5	C10	1.437805
N5	C6	1.473457
C6	C7	1.529984
C6	C8	1.537370
C6	C9	1.529981
C7	C15	1.394282
C7	C14	1.387253
C8	H28	1.090372
C8	H27	1.089434
C8	H26	1.084463
C9	H30	1.091899
C9	H31	1.090298
C9	H29	1.088918
C10	H32	1.100510
C10	H33	1.086381
C11	C12	1.484502
C12	C16	1.478362
C12	C13	1.349087
C13	C19	1.488206
C14	H34	1.080107
C14	C18	1.388261
C15	C17	1.381565
C15	H35	1.081618
C16	C21	1.391541
C16	C22	1.392307
C17	C20	1.387559
C18	C20	1.381379
C19	H38	1.091796
C19	H37	1.085526
C19	H36	1.090463
C20	H39	1.080339
C21	H40	1.083129
C21	C23	1.387204
C22	H41	1.082270
C22	C24	1.384949
C23	H42	1.082131
C23	C25	1.385999
C24	H43	1.082135
C24	C25	1.387740
C25	H44	1.082050

Total SCF energy

	Value	Units
Total Energy	-1899.27366401	Eh
Nuclear Repulsion	2441.91475449	Eh
Electronic Energy	-4341.18841849	Eh
One Electron Energy	-7456.24396204	Eh
Two Electron Energy	3115.05554355	Eh
Potential Energy	-3792.97588172	Eh
Kinetic Energy	1893.70221771	Eh
Virial Ratio	2.00294209
Dispersion correction	-0.024924815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.57735	33.59728	0.01993
y	-2.86098	2.03687	-0.82412
z	-13.63205	13.58684	-0.04522
μ [Debye]			2.09850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27366401	Eh
Final Single Point Energy	-1899.29858882
Nuclear Repulsion	2441.91475449	Eh
Dispersion correction	-0.024924815	Eh

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