bixlozone_CONF26_water

Title:	bixlozone_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369751
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_CONF26_water
Cl	-0.773802	1.011381	2.435542
Cl	-4.396585	-1.660354	-0.433819
O	1.815120	0.447190	-1.798841
O	2.547439	0.584317	1.560556
N	1.746674	1.024929	-0.532398
C	3.305350	-0.678563	-0.405948
C	3.102322	-0.171450	-1.826437
C	2.508748	0.361247	0.362186
C	2.631633	-2.036024	-0.186908
C	4.762086	-0.710516	0.016830
C	0.546725	1.786512	-0.295883
C	-0.700394	0.938074	-0.286847
C	-1.344008	0.522048	0.876004
C	-1.254360	0.531500	-1.499413
C	-2.480918	-0.273085	0.844379
C	-2.381440	-0.268118	-1.564829
C	-2.982282	-0.667655	-0.382790
H	3.864339	0.568469	-2.096349
H	3.074386	-0.954016	-2.583141
H	2.661982	-2.322206	0.864698
H	1.588329	-2.034558	-0.506959
H	3.156002	-2.802347	-0.758968
H	5.315354	-1.424183	-0.594815
H	5.236092	0.265473	-0.095095
H	4.861770	-1.020565	1.057059
H	0.468356	2.545820	-1.074703
H	0.689912	2.317355	0.642602
H	-0.799965	0.861937	-2.424150
H	-2.964215	-0.574537	1.763366
H	-2.784584	-0.566375	-2.522389

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	1.731110
Cl2	C17	1.728672
O3	N5	1.393680
O3	C7	1.428414
O4	C8	1.219569
N5	C8	1.349634
N5	C11	1.440773
C6	C7	1.521898
C6	C8	1.518489
C6	C9	1.531200
C6	C10	1.517182
C7	H18	1.095903
C7	H19	1.088940
C9	H20	1.090274
C9	H22	1.090627
C9	H21	1.091292
C10	H25	1.090020
C10	H23	1.090658
C10	H24	1.090763
C11	C12	1.508388
C11	H27	1.087681
C11	H26	1.090528
C12	C13	1.392673
C12	C14	1.393735
C13	C15	1.387732
C14	H28	1.082036
C14	C16	1.383466
C15	H29	1.081197
C15	C17	1.383111
C16	H30	1.080927
C16	C17	1.384867

Solvation input


CPCM Dielectric	-0.02858593Eh
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	-1590.76361260	Eh
Nuclear Repulsion	1467.14951311	Eh
Electronic Energy	-3057.91312571	Eh
One Electron Energy	-5099.05663568	Eh
Two Electron Energy	2041.14350997	Eh
Potential Energy	-3177.31889320	Eh
Kinetic Energy	1586.55528060	Eh
Virial Ratio	2.00265250
Dispersion correction	-0.015517633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.73083	-29.15943	0.57140
y	-3.74443	3.54078	-0.20365
z	-10.47431	8.15809	-2.31622
μ [Debye]			6.08593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.7636126	Eh
Final Single Point Energy	-1590.77913023
CPCM Dielectric	-0.02858593	Eh
Nuclear Repulsion	1467.14951311	Eh
Dispersion correction	-0.015517633	Eh

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