oxaziclomefone_CONF7_gas

Title:	oxaziclomefone_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379240
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_CONF7_gas
Cl	4.258586	-1.237953	2.691260
Cl	2.760741	-1.544294	-2.452463
O	-1.631609	2.163640	-1.998065
O	-0.814410	0.036283	1.269168
N	-0.435501	1.885759	-0.005351
C	0.856042	2.173367	0.636207
C	1.737327	0.932055	0.500778
C	0.643143	2.610796	2.088310
C	1.586470	3.307306	-0.094745
C	-1.151043	2.802522	-0.837346
C	-1.144607	0.759781	0.357439
C	-2.278120	0.444062	-0.540605
C	-2.384610	1.080949	-1.723734
C	1.830999	0.312222	-0.741315
C	2.495672	0.449262	1.556003
C	-3.103903	-0.728371	-0.176843
C	3.326436	-0.643125	1.363221
C	2.663693	-0.777907	-0.905806
C	-3.280614	0.711149	-2.852303
C	3.425870	-1.276201	0.138257
C	-2.902564	-1.960625	-0.790460
C	-4.082783	-0.620697	0.805609
C	-3.678301	-3.057428	-0.446533
C	-4.856301	-1.716324	1.155422
C	-4.658322	-2.937045	0.527037
H	0.220944	1.815173	2.696942
H	1.577327	2.942373	2.543068
H	-0.040849	3.460131	2.112920
H	1.698592	3.114002	-1.162155
H	2.587625	3.401825	0.323011
H	1.092508	4.271559	0.039893
H	-2.017321	3.226986	-0.309296
H	-0.513633	3.614375	-1.170057
H	1.237722	0.663057	-1.575647
H	2.434888	0.894137	2.537939
H	-3.915023	-0.132979	-2.599531
H	-2.690636	0.446510	-3.732111
H	-3.912607	1.555329	-3.131581
H	4.070193	-2.132229	0.001686
H	-2.124090	-2.061126	-1.536636
H	-4.239697	0.330650	1.297850
H	-3.510132	-4.009268	-0.933085
H	-5.614388	-1.617231	1.921271
H	-5.261623	-3.792850	0.799996

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	1.728124
Cl2	C18	1.728848
O3	C10	1.409391
O3	C13	1.347029
O4	C11	1.209847
N5	C6	1.470510
N5	C10	1.429920
N5	C11	1.379230
C6	C7	1.528352
C6	C8	1.531428
C6	C9	1.534156
C7	C15	1.386245
C7	C14	1.391317
C8	H27	1.090618
C8	H28	1.090789
C8	H26	1.087061
C9	H30	1.088928
C9	H29	1.090551
C9	H31	1.091746
C10	H33	1.084478
C10	H32	1.099747
C11	C12	1.480207
C12	C13	1.347872
C12	C16	1.479473
C13	C19	1.487697
C14	C18	1.381600
C14	H34	1.082207
C15	C17	1.385873
C15	H35	1.079725
C16	C22	1.391047
C16	C21	1.391227
C17	C20	1.382465
C18	C20	1.385380
C19	H37	1.091865
C19	H38	1.090895
C19	H36	1.085781
C20	H39	1.080087
C21	H40	1.083005
C21	C23	1.386734
C22	C24	1.386037
C22	H41	1.082582
C23	H42	1.082134
C23	C25	1.386640
C24	C25	1.387164
C24	H43	1.082146
C25	H44	1.082073

Total SCF energy

	Value	Units
Total Energy	-1899.27382741	Eh
Nuclear Repulsion	2498.70213028	Eh
Electronic Energy	-4397.97595768	Eh
One Electron Energy	-7570.46667772	Eh
Two Electron Energy	3172.49072004	Eh
Potential Energy	-3792.98683105	Eh
Kinetic Energy	1893.71300364	Eh
Virial Ratio	2.00293647
Dispersion correction	-0.025380859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.40888	26.61734	-0.79154
y	18.71864	-17.17140	1.54724
z	-1.89175	1.25296	-0.63879
μ [Debye]			4.70648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27382741	Eh
Final Single Point Energy	-1899.29920827
Nuclear Repulsion	2498.70213028	Eh
Dispersion correction	-0.025380859	Eh

Report data

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