oxaziclomefone_CONF3_water

Title:	oxaziclomefone_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379221
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_CONF3_water
Cl	2.187075	-0.864455	3.212507
Cl	4.787202	-1.630931	-1.421255
O	-1.931071	2.454326	1.037836
O	-0.486466	-0.353246	-1.382880
N	-0.394933	1.776399	-0.593286
C	1.014870	1.973424	-0.982484
C	1.838294	0.837715	-0.379060
C	1.570146	3.268614	-0.380071
C	1.130789	2.080186	-2.503152
C	-1.254181	2.834288	-0.145567
C	-1.007027	0.573064	-0.770020
C	-2.299496	0.426082	-0.076942
C	-2.624346	1.310470	0.894217
C	2.813090	0.171892	-1.108450
C	1.652652	0.514127	0.963229
C	-3.116915	-0.777614	-0.332766
C	2.432092	-0.467540	1.544946
C	3.580803	-0.805041	-0.493385
C	-3.697109	1.159808	1.909039
C	3.410728	-1.147030	0.835755
C	-4.435467	-0.637603	-0.764952
C	-2.613085	-2.064109	-0.134885
C	-5.233712	-1.750666	-0.990445
C	-3.407865	-3.176830	-0.367097
C	-4.720107	-3.025115	-0.796936
H	1.429695	3.321609	0.699932
H	2.640853	3.307570	-0.576826
H	1.127751	4.154181	-0.838002
H	0.473827	2.877140	-2.852472
H	0.853174	1.161791	-3.016357
H	2.145160	2.344578	-2.801700
H	-0.694656	3.731644	0.086700
H	-2.008887	3.072979	-0.903605
H	2.979182	0.396651	-2.152268
H	0.896749	1.020243	1.550441
H	-4.072213	0.142096	1.959827
H	-4.533487	1.824714	1.684456
H	-3.318495	1.441111	2.893178
H	4.013881	-1.913487	1.301719
H	-4.839005	0.354511	-0.926991
H	-1.601885	-2.200604	0.224292
H	-6.255596	-1.620112	-1.322124
H	-3.002355	-4.166988	-0.204096
H	-5.338430	-3.895011	-0.976084

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	1.731570
Cl2	C18	1.731599
O3	C13	1.345237
O3	C10	1.415272
O4	C11	1.226634
N5	C6	1.475750
N5	C10	1.434534
N5	C11	1.361583
C6	C9	1.528812
C6	C8	1.532563
C6	C7	1.527083
C7	C14	1.387645
C7	C15	1.393166
C8	H28	1.090708
C8	H27	1.089332
C8	H26	1.090386
C9	H31	1.089946
C9	H29	1.090302
C9	H30	1.088071
C10	H32	1.082711
C10	H33	1.095982
C11	C12	1.473919
C12	C13	1.353078
C12	C16	1.477330
C13	C19	1.484380
C14	H34	1.080583
C14	C18	1.386393
C15	H35	1.082756
C15	C17	1.381880
C16	C22	1.395733
C16	C21	1.394621
C17	C20	1.386502
C18	C20	1.382930
C19	H38	1.091334
C19	H37	1.091818
C19	H36	1.085827
C20	H39	1.080913
C21	H40	1.083231
C21	C23	1.388147
C22	C24	1.386992
C22	H41	1.081741
C23	C25	1.387608
C23	H42	1.082267
C24	H43	1.082322
C24	C25	1.389157
C25	H44	1.082191

Solvation input


CPCM Dielectric	-0.03931417Eh
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	-1899.29055748	Eh
Nuclear Repulsion	2497.37180091	Eh
Electronic Energy	-4396.66235839	Eh
One Electron Energy	-7568.77878758	Eh
Two Electron Energy	3172.11642919	Eh
Potential Energy	-3792.95310185	Eh
Kinetic Energy	1893.66254437	Eh
Virial Ratio	2.00297203
Dispersion correction	-0.025508425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.48528	26.24140	-1.24388
y	17.75126	-14.82214	2.92912
z	-7.97779	8.41424	0.43645
μ [Debye]			8.16446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29055748	Eh
Final Single Point Energy	-1899.31606591
CPCM Dielectric	-0.03931417	Eh
Nuclear Repulsion	2497.37180091	Eh
Dispersion correction	-0.025508425	Eh

Report data

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