bixlozone_CONF32_water

Title:	bixlozone_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369749
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_CONF32_water
Cl	-1.086790	2.602497	-0.567551
Cl	-4.264064	-1.685005	-0.644432
O	2.166880	-0.837096	1.473155
O	2.199878	1.548952	-1.000081
N	1.892650	0.434207	0.965865
C	3.253684	-0.629971	-0.575730
C	3.383353	-1.210118	0.825077
C	2.401462	0.588594	-0.277451
C	4.585425	-0.263229	-1.203192
C	2.437704	-1.547543	-1.491063
C	0.683399	1.027941	1.480770
C	-0.570148	0.388262	0.939209
C	-1.405759	0.999354	0.007355
C	-0.932990	-0.885094	1.376786
C	-2.543351	0.374095	-0.484132
C	-2.055649	-1.537747	0.900189
C	-2.851551	-0.896673	-0.034724
H	3.452667	-2.296332	0.856389
H	4.237301	-0.776041	1.357598
H	5.193011	-1.157576	-1.346392
H	4.443235	0.199197	-2.179883
H	5.148821	0.428974	-0.576480
H	2.999351	-2.461169	-1.689798
H	1.483011	-1.831799	-1.044524
H	2.232258	-1.064441	-2.446578
H	0.729023	2.090038	1.252988
H	0.707433	0.945485	2.567368
H	-0.330316	-1.378414	2.127225
H	-3.176820	0.875509	-1.202560
H	-2.306688	-2.524824	1.262295

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	1.732722
Cl2	C17	1.728700
O3	N5	1.395979
O3	C7	1.427921
O4	C8	1.218654
N5	C8	1.352242
N5	C11	1.442198
C6	C8	1.516626
C6	C9	1.517149
C6	C7	1.521724
C6	C10	1.531534
C7	H19	1.096006
C7	H18	1.088874
C9	H22	1.090563
C9	H21	1.089945
C9	H20	1.090653
C10	H23	1.090713
C10	H25	1.090231
C10	H24	1.091621
C11	C12	1.507932
C11	H27	1.089987
C11	H26	1.087206
C12	C13	1.392850
C12	C14	1.394476
C13	C15	1.388029
C14	C16	1.383280
C14	H28	1.081545
C15	H29	1.081128
C15	C17	1.382681
C16	H30	1.080954
C16	C17	1.385099

Solvation input


CPCM Dielectric	-0.02806357Eh
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	-1590.76307010	Eh
Nuclear Repulsion	1470.41660386	Eh
Electronic Energy	-3061.17967396	Eh
One Electron Energy	-5105.60106021	Eh
Two Electron Energy	2044.42138625	Eh
Potential Energy	-3177.32166022	Eh
Kinetic Energy	1586.55859012	Eh
Virial Ratio	2.00265006
Dispersion correction	-0.015746611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.24350	-29.27404	0.96946
y	-9.54099	7.74888	-1.79210
z	0.82933	0.51331	1.34264
μ [Debye]			6.20229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.7630701	Eh
Final Single Point Energy	-1590.77881671
CPCM Dielectric	-0.02806357	Eh
Nuclear Repulsion	1470.41660386	Eh
Dispersion correction	-0.015746611	Eh

Report data

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