oxaziclomefone_CONF2_water

Title:	oxaziclomefone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379223
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_CONF2_water
Cl	4.358863	-1.225472	2.627098
Cl	2.690735	-1.484893	-2.468534
O	-1.638852	2.174963	-1.862817
O	-0.758964	-0.035110	1.332006
N	-0.466223	1.881685	0.143410
C	0.856268	2.175487	0.729456
C	1.741118	0.943936	0.549196
C	0.702254	2.614343	2.185255
C	1.548714	3.310471	-0.033287
C	-1.205166	2.803129	-0.670294
C	-1.125027	0.727951	0.444300
C	-2.251039	0.406567	-0.450216
C	-2.358616	1.062513	-1.628815
C	1.797855	0.339671	-0.704290
C	2.538936	0.456247	1.574435
C	-3.111089	-0.751285	-0.129228
C	3.372679	-0.625934	1.336632
C	2.635755	-0.740155	-0.907033
C	-3.202115	0.670762	-2.785738
C	3.439527	-1.246818	0.102655
C	-4.486986	-0.574104	0.011762
C	-2.583887	-2.035299	0.017707
C	-5.318506	-1.650972	0.288436
C	-3.413221	-3.110618	0.300723
C	-4.782658	-2.922539	0.438275
H	0.019535	3.463321	2.229186
H	0.308008	1.827898	2.825880
H	1.654917	2.945371	2.598567
H	1.056623	4.270399	0.126996
H	1.606074	3.118652	-1.105334
H	2.567309	3.405884	0.341109
H	-2.093239	3.165425	-0.139901
H	-0.601339	3.653583	-0.961798
H	1.183009	0.706037	-1.516857
H	2.515453	0.901227	2.558966
H	-2.627866	0.755484	-3.709834
H	-4.060612	1.338993	-2.877901
H	-3.568511	-0.347784	-2.698349
H	4.091390	-2.091834	-0.068085
H	-4.909001	0.417720	-0.096691
H	-1.522432	-2.201554	-0.110252
H	-6.384619	-1.494233	0.389888
H	-2.989069	-4.100596	0.408746
H	-5.427951	-3.763263	0.657279

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	1.731273
Cl2	C18	1.730879
O3	C10	1.415905
O3	C13	1.345497
O4	C11	1.226493
N5	C6	1.476060
N5	C10	1.434298
N5	C11	1.362226
C6	C7	1.527145
C6	C8	1.528288
C6	C9	1.532791
C7	C15	1.387613
C7	C14	1.392689
C8	H28	1.089942
C8	H26	1.090321
C8	H27	1.088267
C9	H31	1.089409
C9	H30	1.090582
C9	H29	1.090553
C10	H33	1.082984
C10	H32	1.096015
C11	C12	1.473550
C12	C13	1.353120
C12	C16	1.477613
C13	C19	1.484396
C14	C18	1.381740
C14	H34	1.082832
C15	C17	1.386648
C15	H35	1.080676
C16	C22	1.395788
C16	C21	1.394404
C17	C20	1.382991
C18	C20	1.386444
C19	H36	1.091281
C19	H37	1.091808
C19	H38	1.085964
C20	H39	1.080800
C21	C23	1.388387
C21	H40	1.083316
C22	H41	1.081989
C22	C24	1.387157
C23	C25	1.387972
C23	H42	1.082338
C24	C25	1.389119
C24	H43	1.082419
C25	H44	1.082212

Solvation input


CPCM Dielectric	-0.03943210Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1899.29046548	Eh
Nuclear Repulsion	2500.85825027	Eh
Electronic Energy	-4400.14871575	Eh
One Electron Energy	-7575.77424856	Eh
Two Electron Energy	3175.62553281	Eh
Potential Energy	-3792.94979527	Eh
Kinetic Energy	1893.65932979	Eh
Virial Ratio	2.00297368
Dispersion correction	-0.025614917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.62031	26.58038	-1.03993
y	18.54786	-15.82147	2.72639
z	-1.54035	0.24360	-1.29675
μ [Debye]			8.11634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29046548	Eh
Final Single Point Energy	-1899.3160804
CPCM Dielectric	-0.0394321	Eh
Nuclear Repulsion	2500.85825027	Eh
Dispersion correction	-0.025614917	Eh

Report data

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