bixlozone_CONF1_octanol

Title:	bixlozone_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369785
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
bixlozone_CONF1_octanol
Cl	-1.389250	2.764679	-0.383630
Cl	-4.314475	-1.704388	-0.548625
O	1.758606	0.983354	-0.874678
O	2.820309	-0.881808	1.815007
N	1.837489	0.687968	0.482162
C	3.366672	-0.681412	-0.575093
C	3.021537	0.561293	-1.385877
C	2.671044	-0.343241	0.732781
C	2.696182	-1.936313	-1.140783
C	4.859284	-0.888013	-0.393141
C	0.700077	1.109186	1.251996
C	-0.575039	0.447951	0.791805
C	-1.560298	1.097099	0.055408
C	-0.784380	-0.896229	1.093793
C	-2.716676	0.448949	-0.356652
C	-1.920148	-1.573288	0.689416
C	-2.881038	-0.886104	-0.035460
H	3.767196	1.350888	-1.233848
H	2.901756	0.381734	-2.453770
H	3.145844	-2.197663	-2.099903
H	2.826717	-2.785113	-0.468255
H	1.625294	-1.796472	-1.300821
H	5.337171	-0.018556	0.060526
H	5.060706	-1.752423	0.239941
H	5.337698	-1.067439	-1.357131
H	0.632692	2.195695	1.224293
H	0.909620	0.833897	2.285328
H	-0.036376	-1.428011	1.668994
H	-3.470974	0.979222	-0.921596
H	-2.053324	-2.616418	0.941134

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	C13	1.732869
Cl2	C17	1.728487
O3	C7	1.426343
O3	N5	1.390860
O4	C8	1.218010
N5	C8	1.349450
N5	C11	1.436585
C6	C7	1.523419
C6	C8	1.519471
C6	C9	1.531123
C6	C10	1.517788
C7	H18	1.096622
C7	H19	1.089488
C9	H21	1.090777
C9	H20	1.091060
C9	H22	1.091773
C10	H24	1.090215
C10	H25	1.091032
C10	H23	1.090938
C11	C12	1.508287
C11	H27	1.089710
C11	H26	1.088949
C12	C13	1.390830
C12	C14	1.393499
C13	C15	1.388201
C14	C16	1.382714
C14	H28	1.083124
C15	H29	1.081349
C15	C17	1.382948
C16	H30	1.081304
C16	C17	1.385993

Solvation input


CPCM Dielectric	-0.02132605Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.77307809	Eh
Nuclear Repulsion	1459.91321247	Eh
Electronic Energy	-3050.68629056	Eh
One Electron Energy	-5084.12967132	Eh
Two Electron Energy	2033.44338076	Eh
Potential Energy	-3177.32702106	Eh
Kinetic Energy	1586.55394297	Eh
Virial Ratio	2.00265931
Dispersion correction	-0.015532870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.91684	-31.27705	0.63979
y	-8.79125	8.86383	0.07258
z	-1.72895	0.76159	-0.96736
μ [Debye]			2.95373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77307809	Eh
Final Single Point Energy	-1590.78861096
CPCM Dielectric	-0.02132605	Eh
Nuclear Repulsion	1459.91321247	Eh
Dispersion correction	-0.015532870	Eh

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