oxaziclomefone_CONF4_gas

Title:	oxaziclomefone_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379243
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_CONF4_gas
Cl	2.843526	-1.075745	-3.396198
Cl	5.115347	-1.222001	1.463426
O	-2.312059	2.778916	-0.401336
O	-0.410023	-0.438427	0.930594
N	-0.309770	1.605239	-0.057688
C	1.033894	1.894228	0.470970
C	2.001912	0.800462	0.021835
C	0.959066	2.051997	1.993891
C	1.576439	3.210188	-0.098462
C	-1.053788	2.444918	-0.942066
C	-0.967977	0.464916	0.347591
C	-2.432709	0.493631	0.120886
C	-3.031819	1.688402	-0.079898
C	2.980144	0.301275	0.868760
C	1.969041	0.366799	-1.299043
C	-3.216721	-0.737409	0.343696
C	2.899288	-0.550052	-1.750854
C	3.903740	-0.615129	0.391800
C	-4.483399	1.989297	0.055896
C	3.883037	-1.057538	-0.917717
C	-3.158233	-1.438604	1.547260
C	-4.057939	-1.209286	-0.661734
C	-3.934194	-2.570101	1.739516
C	-4.836179	-2.340949	-0.469123
C	-4.776212	-3.025049	0.734736
H	1.904755	2.410614	2.400820
H	0.201205	2.796781	2.237115
H	0.700827	1.122487	2.494879
H	2.587606	3.356898	0.278111
H	0.983128	4.069584	0.219444
H	1.643105	3.205845	-1.187075
H	-0.536945	3.377365	-1.136524
H	-1.232203	1.933038	-1.898387
H	3.030111	0.602375	1.904471
H	1.210190	0.729055	-1.979690
H	-4.615968	2.876470	0.677649
H	-5.025524	1.163177	0.505646
H	-4.931503	2.210583	-0.914506
H	4.605261	-1.775564	-1.277672
H	-2.508580	-1.094251	2.338729
H	-4.094620	-0.685777	-1.609379
H	-3.880762	-3.100830	2.681056
H	-5.482771	-2.691131	-1.263100
H	-5.378920	-3.910439	0.888877

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	1.728184
Cl2	C18	1.727619
O3	C13	1.345584
O3	C10	1.409677
O4	C11	1.211294
N5	C6	1.472558
N5	C11	1.377615
N5	C10	1.428548
C6	C7	1.528105
C6	C8	1.532899
C6	C9	1.533088
C7	C14	1.386870
C7	C15	1.390634
C8	H26	1.090195
C8	H27	1.090052
C8	H28	1.087044
C9	H29	1.088940
C9	H31	1.090661
C9	H30	1.091624
C10	H33	1.099274
C10	H32	1.083696
C11	C12	1.482451
C12	C13	1.351564
C12	C16	1.476407
C13	C19	1.488644
C14	C18	1.385755
C14	H34	1.079748
C15	H35	1.081834
C15	C17	1.382067
C16	C22	1.393271
C16	C21	1.394153
C17	C20	1.385432
C18	C20	1.382385
C19	H36	1.091434
C19	H37	1.085656
C19	H38	1.091533
C20	H39	1.080156
C21	H40	1.080301
C21	C23	1.385411
C22	H41	1.083254
C22	C24	1.386873
C23	C25	1.387644
C23	H42	1.082139
C24	C25	1.385953
C24	H43	1.082177
C25	H44	1.082096

Total SCF energy

	Value	Units
Total Energy	-1899.27419382	Eh
Nuclear Repulsion	2462.64609667	Eh
Electronic Energy	-4361.92029049	Eh
One Electron Energy	-7498.19731032	Eh
Two Electron Energy	3136.27701983	Eh
Potential Energy	-3792.97889720	Eh
Kinetic Energy	1893.70470338	Eh
Virial Ratio	2.00294106
Dispersion correction	-0.024804127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.71935	30.76971	-0.94965
y	17.84414	-16.22738	1.61675
z	8.69622	-8.90739	-0.21118
μ [Debye]			4.79607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27419382	Eh
Final Single Point Energy	-1899.29899795
Nuclear Repulsion	2462.64609667	Eh
Dispersion correction	-0.024804127	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License