bixlozone_CONF43_water

Title:	bixlozone_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369744
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_CONF43_water
Cl	-1.826005	2.881876	0.695459
Cl	-4.617544	-1.639255	0.017736
O	2.227283	-0.312118	1.470251
O	2.446898	0.696591	-1.822977
N	1.830861	0.398105	0.345958
C	3.677596	-0.808033	-0.307195
C	3.038010	-1.376009	0.954013
C	2.599563	0.176267	-0.726693
C	4.960672	-0.029726	-0.010174
C	3.910682	-1.863007	-1.374725
C	0.671782	1.219413	0.479633
C	-0.636307	0.472757	0.375968
C	-1.841386	1.164429	0.463232
C	-0.706570	-0.900858	0.179953
C	-3.070458	0.536193	0.355005
C	-1.920399	-1.561759	0.073264
C	-3.093709	-0.834287	0.160616
H	2.403925	-2.238440	0.719308
H	3.749423	-1.652284	1.730681
H	5.308343	0.499709	-0.897814
H	4.825305	0.701485	0.787827
H	5.747232	-0.719723	0.297442
H	4.643059	-2.592993	-1.028185
H	2.992602	-2.398358	-1.620070
H	4.298663	-1.414365	-2.289157
H	0.733277	1.976915	-0.303515
H	0.732420	1.757329	1.428759
H	0.198513	-1.486203	0.092448
H	-3.986851	1.105925	0.418907
H	-1.941699	-2.631588	-0.079657

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	1.733145
Cl2	C17	1.729295
O3	C7	1.433752
O3	N5	1.387661
O4	C8	1.223063
N5	C11	1.426843
N5	C8	1.338169
C6	C9	1.529793
C6	C8	1.518875
C6	C7	1.523914
C6	C10	1.518855
C7	H19	1.088875
C7	H18	1.095873
C9	H22	1.090596
C9	H21	1.090779
C9	H20	1.090450
C10	H23	1.090571
C10	H25	1.089952
C10	H24	1.090718
C11	C12	1.509748
C11	H27	1.092644
C11	H26	1.091289
C12	C13	1.392207
C12	C14	1.389308
C13	C15	1.384562
C14	H28	1.081416
C14	C16	1.386201
C15	H29	1.080951
C15	C17	1.384393
C16	H30	1.080913
C16	C17	1.383294

Solvation input


CPCM Dielectric	-0.02977424Eh
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	-1590.76538142	Eh
Nuclear Repulsion	1433.03627506	Eh
Electronic Energy	-3023.80165648	Eh
One Electron Energy	-5030.00618027	Eh
Two Electron Energy	2006.20452379	Eh
Potential Energy	-3177.31584576	Eh
Kinetic Energy	1586.55046434	Eh
Virial Ratio	2.00265665
Dispersion correction	-0.014950839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.83646	-35.70528	1.13118
y	-10.22245	8.85506	-1.36738
z	-2.74488	4.05493	1.31006
μ [Debye]			5.60670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76538142	Eh
Final Single Point Energy	-1590.78033226
CPCM Dielectric	-0.02977424	Eh
Nuclear Repulsion	1433.03627506	Eh
Dispersion correction	-0.014950839	Eh

Report data

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