bixlozone_CONF2_water

Title:	bixlozone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369756
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_CONF2_water
Cl	-1.368067	2.762255	-0.368819
Cl	-4.213309	-1.750521	-0.660253
O	1.743469	0.986459	-0.860881
O	2.880069	-0.817615	1.839202
N	1.870400	0.733594	0.503680
C	3.347255	-0.686986	-0.569685
C	2.978170	0.525085	-1.414329
C	2.699273	-0.303653	0.746524
C	2.655938	-1.960394	-1.065126
C	4.845228	-0.890079	-0.431988
C	0.716599	1.118509	1.274542
C	-0.537972	0.441623	0.785954
C	-1.520659	1.085717	0.041878
C	-0.729301	-0.910380	1.063048
C	-2.658435	0.425904	-0.401408
C	-1.845998	-1.599947	0.626953
C	-2.804777	-0.916769	-0.104308
H	3.737689	1.310660	-1.333232
H	2.801646	0.300044	-2.465026
H	2.820681	-2.787810	-0.374433
H	1.578694	-1.826633	-1.180623
H	3.064892	-2.245459	-2.035124
H	5.066827	-1.723929	0.234100
H	5.285893	-1.117118	-1.403341
H	5.337844	0.000180	-0.039348
H	0.626496	2.203046	1.268611
H	0.921077	0.827868	2.304105
H	0.017632	-1.439335	1.641771
H	-3.411362	0.952364	-0.971278
H	-1.965229	-2.648889	0.859332

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	1.732840
Cl2	C17	1.728635
O3	C7	1.429565
O3	N5	1.393585
O4	C8	1.220979
N5	C8	1.349772
N5	C11	1.440015
C6	C7	1.522749
C6	C8	1.516322
C6	C10	1.517936
C6	C9	1.531323
C7	H18	1.095707
C7	H19	1.088930
C9	H22	1.090597
C9	H20	1.090328
C9	H21	1.091644
C10	H23	1.089993
C10	H24	1.090532
C10	H25	1.090595
C11	C12	1.506931
C11	H27	1.089166
C11	H26	1.088290
C12	C13	1.390748
C12	C14	1.393305
C13	C15	1.387944
C14	C16	1.383002
C14	H28	1.082877
C15	H29	1.081116
C15	C17	1.382915
C16	H30	1.080970
C16	C17	1.385905

Solvation input


CPCM Dielectric	-0.02620621Eh
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	-1590.76520656	Eh
Nuclear Repulsion	1464.19793304	Eh
Electronic Energy	-3054.96313960	Eh
One Electron Energy	-5092.73019065	Eh
Two Electron Energy	2037.76705105	Eh
Potential Energy	-3177.32163545	Eh
Kinetic Energy	1586.55642889	Eh
Virial Ratio	2.00265278
Dispersion correction	-0.015717853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.35793	-30.77771	0.58022
y	-8.91750	8.90195	-0.01555
z	-1.50846	0.43974	-1.06872
μ [Debye]			3.09124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76520656	Eh
Final Single Point Energy	-1590.78092441
CPCM Dielectric	-0.02620621	Eh
Nuclear Repulsion	1464.19793304	Eh
Dispersion correction	-0.015717853	Eh

Report data

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