oxaziclomefone_CONF17_gas

Title:	oxaziclomefone_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379247
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_CONF17_gas
Cl	2.879998	0.025120	3.494470
Cl	5.910475	0.215815	-0.929225
O	-0.563135	-1.934410	0.250236
O	-2.130183	1.421776	-1.273715
N	-0.286085	0.149151	-0.774472
C	0.752772	1.136441	-1.116576
C	2.008271	0.753892	-0.329222
C	0.391957	2.558140	-0.656686
C	0.974030	1.146198	-2.630240
C	0.038910	-1.249892	-0.820096
C	-1.642693	0.391245	-0.867543
C	-2.476340	-0.713245	-0.330425
C	-1.894598	-1.755926	0.297213
C	3.253564	0.645877	-0.930641
C	1.900939	0.557569	1.046824
C	-3.941642	-0.515393	-0.365946
C	3.027259	0.265724	1.791488
C	4.370361	0.351359	-0.160017
C	-2.578558	-2.815065	1.087473
C	4.279985	0.157200	1.204683
C	-4.656369	-0.218618	0.790945
C	-4.632247	-0.618331	-1.569683
C	-6.032961	-0.053477	0.751915
C	-6.006669	-0.449465	-1.613107
C	-6.712028	-0.170229	-0.451295
H	-0.386310	3.003043	-1.267016
H	0.062767	2.573987	0.381748
H	1.286814	3.177161	-0.727915
H	0.033365	1.383347	-3.125188
H	1.322309	0.181716	-3.005980
H	1.697659	1.905670	-2.927856
H	-0.310972	-1.712443	-1.755112
H	1.111237	-1.400644	-0.732896
H	3.374876	0.785174	-1.994869
H	0.937000	0.620030	1.533502
H	-2.275912	-2.761082	2.135463
H	-2.295849	-3.803574	0.723129
H	-3.659039	-2.719033	1.039279
H	5.154382	-0.073347	1.795718
H	-4.126275	-0.110415	1.729658
H	-4.086582	-0.837309	-2.478432
H	-6.573510	0.173886	1.661697
H	-6.529548	-0.535215	-2.556786
H	-7.785799	-0.040936	-0.485003

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	1.726188
Cl2	C18	1.726848
O3	C13	1.344194
O3	C10	1.405928
O4	C11	1.210213
N5	C10	1.437019
N5	C6	1.473432
N5	C11	1.381180
C6	C9	1.529781
C6	C8	1.537177
C6	C7	1.530538
C7	C14	1.387129
C7	C15	1.394118
C8	H28	1.090426
C8	H27	1.089478
C8	H26	1.084500
C9	H31	1.090418
C9	H29	1.089066
C9	H30	1.092110
C10	H33	1.086377
C10	H32	1.100284
C11	C12	1.484372
C12	C16	1.479026
C12	C13	1.348902
C13	C19	1.487981
C14	H34	1.080140
C14	C18	1.388466
C15	H35	1.081635
C15	C17	1.381410
C16	C21	1.391872
C16	C22	1.391587
C17	C20	1.387602
C18	C20	1.381402
C19	H37	1.090789
C19	H38	1.085810
C19	H36	1.092150
C20	H39	1.080298
C21	H40	1.083462
C21	C23	1.387011
C22	H41	1.082371
C22	C24	1.385438
C23	C25	1.386534
C23	H42	1.082400
C24	C25	1.387556
C24	H43	1.082259
C25	H44	1.082052

Total SCF energy

	Value	Units
Total Energy	-1899.27366174	Eh
Nuclear Repulsion	2444.04641322	Eh
Electronic Energy	-4343.32007496	Eh
One Electron Energy	-7460.52002732	Eh
Two Electron Energy	3117.19995235	Eh
Potential Energy	-3792.97187808	Eh
Kinetic Energy	1893.69821634	Eh
Virial Ratio	2.00294421
Dispersion correction	-0.024996870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.71405	33.74977	0.03572
y	-0.30993	-0.48651	-0.79643
z	-12.69920	12.49779	-0.20142
μ [Debye]			2.09008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27366174	Eh
Final Single Point Energy	-1899.29865861
Nuclear Repulsion	2444.04641322	Eh
Dispersion correction	-0.024996870	Eh

Report data

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