oxaziclomefone_CONF22_gas

Title:	oxaziclomefone_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379244
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_CONF22_gas
Cl	2.836211	-1.598302	-2.834713
Cl	4.779900	-1.109725	2.144615
O	-2.317678	2.702152	-0.891639
O	-0.488191	-0.137088	1.163394
N	-0.329055	1.714393	-0.143204
C	1.007358	2.057316	0.373012
C	1.938811	0.862706	0.171691
C	0.890511	2.497699	1.834824
C	1.620199	3.224455	-0.411342
C	-0.987903	2.385094	-1.223112
C	-0.993161	0.623529	0.366539
C	-2.408770	0.513385	-0.058542
C	-3.028372	1.617655	-0.525535
C	2.820591	0.444239	1.156081
C	1.957810	0.227033	-1.065109
C	-3.144069	-0.735685	0.220099
C	2.836217	-0.814500	-1.294672
C	3.695746	-0.599005	0.900293
C	-4.495780	1.825925	-0.659634
C	3.722046	-1.246295	-0.321310
C	-3.783911	-1.399702	-0.824667
C	-3.230681	-1.272617	1.503759
C	-4.508721	-2.559587	-0.596359
C	-3.954780	-2.431569	1.732118
C	-4.595788	-3.079260	0.685449
H	1.840331	2.883061	2.206703
H	0.164087	3.307272	1.905467
H	0.567688	1.689158	2.485701
H	1.709519	3.019984	-1.479018
H	2.628431	3.397158	-0.038021
H	1.060352	4.151260	-0.273230
H	-0.496015	3.320516	-1.463990
H	-1.009541	1.753428	-2.123971
H	2.824984	0.902768	2.133567
H	1.276155	0.524686	-1.851043
H	-4.771041	2.788261	-0.224699
H	-5.058542	1.042822	-0.160383
H	-4.795978	1.852562	-1.708884
H	4.404085	-2.062611	-0.508635
H	-3.701634	-1.005918	-1.830440
H	-2.735975	-0.779277	2.327651
H	-4.996923	-3.060602	-1.422047
H	-4.016342	-2.833639	2.734907
H	-5.156879	-3.986148	0.868786

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	1.728025
Cl2	C18	1.727589
O3	C10	1.406663
O3	C13	1.347313
O4	C11	1.211821
N5	C6	1.473117
N5	C11	1.375085
N5	C10	1.431825
C6	C8	1.531171
C6	C9	1.533949
C6	C7	1.528145
C7	C14	1.386245
C7	C15	1.390725
C8	H26	1.090393
C8	H27	1.089996
C8	H28	1.087012
C9	H30	1.088911
C9	H29	1.090742
C9	H31	1.091545
C10	H33	1.100462
C10	H32	1.083970
C11	C12	1.482152
C12	C13	1.349593
C12	C16	1.475968
C13	C19	1.488168
C14	H34	1.079698
C14	C18	1.385526
C15	H35	1.082101
C15	C17	1.381698
C16	C21	1.393504
C16	C22	1.394124
C17	C20	1.385126
C18	C20	1.382747
C19	H36	1.091342
C19	H37	1.085911
C19	H38	1.091675
C20	H39	1.080111
C21	H40	1.083243
C21	C23	1.386653
C22	C24	1.385510
C22	H41	1.080239
C23	C25	1.385883
C23	H42	1.082182
C24	C25	1.387772
C24	H43	1.082144
C25	H44	1.082073

Total SCF energy

	Value	Units
Total Energy	-1899.27423402	Eh
Nuclear Repulsion	2474.10433934	Eh
Electronic Energy	-4373.37857336	Eh
One Electron Energy	-7521.15910895	Eh
Two Electron Energy	3147.78053560	Eh
Potential Energy	-3792.98587098	Eh
Kinetic Energy	1893.71163696	Eh
Virial Ratio	2.00293740
Dispersion correction	-0.024868019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.25285	29.40785	-0.84500
y	19.06592	-17.54891	1.51701
z	2.28725	-2.89267	-0.60542
μ [Debye]			4.67434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27423402	Eh
Final Single Point Energy	-1899.29910204
Nuclear Repulsion	2474.10433934	Eh
Dispersion correction	-0.024868019	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License