oxaziclomefone_CONF5_gas

Title:	oxaziclomefone_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379242
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_CONF5_gas
Cl	2.696705	-1.491619	-3.073183
Cl	4.960128	-1.136084	1.779244
O	-2.335981	2.733420	-0.756772
O	-0.488754	-0.223195	1.116832
N	-0.343095	1.685561	-0.108015
C	1.007803	1.998544	0.388374
C	1.938951	0.826330	0.082249
C	0.936238	2.345556	1.878516
C	1.593515	3.215537	-0.337928
C	-1.024171	2.402964	-1.143347
C	-1.007405	0.581565	0.374428
C	-2.439890	0.516520	-0.002468
C	-3.053884	1.649408	-0.404778
C	2.893543	0.393367	0.990161
C	1.891370	0.238407	-1.177172
C	-3.191626	-0.726214	0.263859
C	2.778687	-0.768463	-1.505999
C	3.777323	-0.612903	0.634444
C	-4.520418	1.889561	-0.478784
C	3.737672	-1.212522	-0.610651
C	-3.852130	-1.366717	-0.782186
C	-3.273943	-1.277043	1.541521
C	-4.593066	-2.517852	-0.559932
C	-4.014849	-2.426292	1.764265
C	-4.676427	-3.050933	0.716368
H	0.200114	3.135972	2.024358
H	0.650957	1.492853	2.488747
H	1.891996	2.725447	2.240441
H	1.663902	3.073881	-1.417076
H	2.607479	3.376527	0.025133
H	1.027294	4.126533	-0.134596
H	-0.522849	3.335970	-1.373872
H	-1.089422	1.799228	-2.061296
H	2.953941	0.816130	1.981944
H	1.153425	0.547888	-1.905280
H	-4.849899	1.994518	-1.514223
H	-4.765275	2.824016	0.029483
H	-5.083017	1.083795	-0.016973
H	4.426502	-2.001558	-0.874402
H	-3.775077	-0.961190	-1.783502
H	-2.763096	-0.800330	2.365549
H	-5.097337	-3.001519	-1.386240
H	-4.074255	-2.838411	2.762961
H	-5.250684	-3.950589	0.894480

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	1.727930
Cl2	C18	1.727227
O3	C10	1.406942
O3	C13	1.346984
O4	C11	1.211528
N5	C6	1.472850
N5	C11	1.375815
N5	C10	1.431937
C6	C7	1.528017
C6	C8	1.531686
C6	C9	1.533507
C7	C14	1.386725
C7	C15	1.390704
C8	H28	1.090312
C8	H26	1.089911
C8	H27	1.086678
C9	H30	1.088969
C9	H29	1.090679
C9	H31	1.091725
C10	H33	1.100629
C10	H32	1.083958
C11	C12	1.482665
C12	C13	1.349917
C12	C16	1.476626
C13	C19	1.487909
C14	C18	1.385706
C14	H34	1.079819
C15	H35	1.081888
C15	C17	1.381755
C16	C21	1.393097
C16	C22	1.393775
C17	C20	1.385095
C18	C20	1.382525
C19	H37	1.091557
C19	H38	1.085839
C19	H36	1.091654
C20	H39	1.080106
C21	H40	1.083062
C21	C23	1.386901
C22	C24	1.385399
C22	H41	1.080390
C23	C25	1.385664
C23	H42	1.082131
C24	C25	1.387786
C24	H43	1.082019
C25	H44	1.082070

Total SCF energy

	Value	Units
Total Energy	-1899.27438454	Eh
Nuclear Repulsion	2470.42625242	Eh
Electronic Energy	-4369.70063696	Eh
One Electron Energy	-7513.77364675	Eh
Two Electron Energy	3144.07300979	Eh
Potential Energy	-3792.98378344	Eh
Kinetic Energy	1893.70939890	Eh
Virial Ratio	2.00293867
Dispersion correction	-0.024845720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.51576	29.65278	-0.86297
y	18.80160	-17.26240	1.53919
z	4.73552	-5.22835	-0.49283
μ [Debye]			4.65692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27438454	Eh
Final Single Point Energy	-1899.29923026
Nuclear Repulsion	2470.42625242	Eh
Dispersion correction	-0.024845720	Eh

Report data

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