bixlozone_CONF21_water

Title:	bixlozone_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369754
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_CONF21_water
Cl	-1.826034	2.923746	0.134418
Cl	-4.407796	-1.751290	-0.188587
O	2.340606	-0.204667	1.596115
O	2.121654	0.703664	-1.716453
N	1.902713	0.597305	0.545344
C	3.511779	-0.798593	-0.347206
C	3.630258	-0.653917	1.166289
C	2.445347	0.242507	-0.632517
C	4.808883	-0.486513	-1.074156
C	2.967695	-2.167484	-0.760931
C	0.691428	1.332505	0.751208
C	-0.576208	0.545082	0.516990
C	-1.774016	1.192156	0.223748
C	-0.611513	-0.843773	0.597834
C	-2.955530	0.504039	-0.001128
C	-1.776764	-1.561168	0.383933
C	-2.941894	-0.877019	0.082808
H	3.843809	-1.584793	1.689142
H	4.384906	0.094129	1.432937
H	4.674488	-0.544206	-2.154284
H	5.179120	0.509509	-0.828588
H	5.578383	-1.208231	-0.797877
H	3.706240	-2.938852	-0.540317
H	2.047758	-2.425136	-0.234207
H	2.761444	-2.196317	-1.831219
H	0.735225	2.190127	0.080082
H	0.707965	1.743539	1.762715
H	0.285202	-1.395974	0.842694
H	-3.865940	1.037512	-0.237791
H	-1.768937	-2.639812	0.457037

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	1.734673
Cl2	C17	1.728257
O3	C7	1.431705
O3	N5	1.392490
O4	C8	1.221622
N5	C11	1.431821
N5	C8	1.344504
C6	C7	1.525003
C6	C10	1.530052
C6	C8	1.517422
C6	C9	1.519319
C7	H18	1.088811
C7	H19	1.095522
C9	H20	1.089985
C9	H21	1.090614
C9	H22	1.090567
C10	H24	1.090920
C10	H23	1.090471
C10	H25	1.090361
C11	C12	1.510561
C11	H27	1.091956
C11	H26	1.089882
C12	C13	1.392638
C12	C14	1.391654
C13	C15	1.385659
C14	C16	1.384998
C14	H28	1.081194
C15	C17	1.383674
C15	H29	1.081411
C16	H30	1.081147
C16	C17	1.384292

Solvation input


CPCM Dielectric	-0.02913933Eh
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	-1590.76453248	Eh
Nuclear Repulsion	1445.32830048	Eh
Electronic Energy	-3036.09283296	Eh
One Electron Energy	-5054.90798630	Eh
Two Electron Energy	2018.81515334	Eh
Potential Energy	-3177.30944796	Eh
Kinetic Energy	1586.54491548	Eh
Virial Ratio	2.00265963
Dispersion correction	-0.015329134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.15194	-33.63850	1.51344
y	-10.53719	9.45273	-1.08447
z	-0.76229	2.34489	1.58259
μ [Debye]			6.21113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76453248	Eh
Final Single Point Energy	-1590.77986161
CPCM Dielectric	-0.02913933	Eh
Nuclear Repulsion	1445.32830048	Eh
Dispersion correction	-0.015329134	Eh

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