oxaziclomefone_CONF8_gas

Title:	oxaziclomefone_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379239
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_CONF8_gas
Cl	2.435809	-0.946142	3.186338
Cl	4.731692	-1.626232	-1.615359
O	-2.023567	2.520518	1.098281
O	-0.531405	-0.312251	-1.273945
N	-0.378761	1.780333	-0.389525
C	0.998743	1.967382	-0.868795
C	1.849143	0.811523	-0.344580
C	1.608533	3.246395	-0.277873
C	1.019440	2.095743	-2.394961
C	-1.233242	2.866693	-0.012788
C	-1.033303	0.593881	-0.648790
C	-2.362128	0.479407	-0.004923
C	-2.737993	1.393633	0.911364
C	2.776195	0.161801	-1.144886
C	1.750957	0.463301	0.998773
C	-3.126412	-0.756908	-0.273808
C	2.570723	-0.521367	1.516159
C	3.587628	-0.821039	-0.600744
C	-3.915670	1.316916	1.817833
C	3.503784	-1.179763	0.731749
C	-3.289899	-1.729172	0.708286
C	-3.686484	-0.974496	-1.529196
C	-4.022691	-2.878721	0.453136
C	-4.414205	-2.124245	-1.788825
C	-4.588985	-3.077871	-0.796228
H	1.521789	3.284685	0.808397
H	2.670364	3.268768	-0.517939
H	1.167404	4.151460	-0.699651
H	0.352967	2.903954	-2.699668
H	0.694557	1.181890	-2.886403
H	2.014847	2.353168	-2.758364
H	-0.653925	3.736092	0.278443
H	-1.910279	3.151403	-0.832484
H	2.866486	0.391274	-2.196099
H	1.022874	0.945143	1.637755
H	-4.503898	2.232859	1.754962
H	-3.591380	1.213470	2.855104
H	-4.553362	0.472630	1.575763
H	4.138187	-1.949911	1.145267
H	-2.829103	-1.587594	1.678136
H	-3.554203	-0.233762	-2.307259
H	-4.141920	-3.623504	1.229078
H	-4.845443	-2.277565	-2.769337
H	-5.158796	-3.975219	-0.998582

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	1.728622
Cl2	C18	1.728196
O3	C13	1.347298
O3	C10	1.406743
O4	C11	1.209874
N5	C6	1.470444
N5	C10	1.432566
N5	C11	1.379606
C6	C9	1.531694
C6	C8	1.535222
C6	C7	1.527741
C7	C14	1.386382
C7	C15	1.391221
C8	H28	1.091620
C8	H27	1.088861
C8	H26	1.090400
C9	H31	1.090488
C9	H29	1.090980
C9	H30	1.087286
C10	H32	1.084564
C10	H33	1.100609
C11	C12	1.481028
C12	C13	1.347837
C12	C16	1.478142
C13	C19	1.488118
C14	H34	1.079750
C14	C18	1.385817
C15	H35	1.081931
C15	C17	1.381765
C16	C21	1.391594
C16	C22	1.391770
C17	C20	1.385419
C18	C20	1.382480
C19	H38	1.085388
C19	H37	1.091694
C19	H36	1.090374
C20	H39	1.080089
C21	H40	1.083045
C21	C23	1.386921
C22	C24	1.385246
C22	H41	1.082390
C23	C25	1.386095
C23	H42	1.082129
C24	C25	1.387516
C24	H43	1.082071
C25	H44	1.082065

Total SCF energy

	Value	Units
Total Energy	-1899.27377873	Eh
Nuclear Repulsion	2488.21441004	Eh
Electronic Energy	-4387.48818877	Eh
One Electron Energy	-7549.47527868	Eh
Two Electron Energy	3161.98708991	Eh
Potential Energy	-3792.98771058	Eh
Kinetic Energy	1893.71393185	Eh
Virial Ratio	2.00293595
Dispersion correction	-0.025096315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.21869	27.27787	-0.94082
y	18.13341	-16.47810	1.65531
z	-7.42543	7.48769	0.06226
μ [Debye]			4.84215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27377873	Eh
Final Single Point Energy	-1899.29887505
Nuclear Repulsion	2488.21441004	Eh
Dispersion correction	-0.025096315	Eh

Report data

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