bixlozone_CONF16_water

Title:	bixlozone_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369760
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_CONF16_water
Cl	-0.568834	2.409824	0.408527
Cl	-4.218211	-1.269652	1.724653
O	2.189405	1.523133	-0.842540
O	1.664853	-1.878406	-0.903890
N	1.582978	0.357794	-1.305571
C	3.263575	-0.312407	0.126404
C	3.485750	1.089850	-0.423987
C	2.094965	-0.745571	-0.737753
C	4.469563	-1.218500	-0.038794
C	2.779479	-0.286452	1.579084
C	0.268699	0.491527	-1.891631
C	-0.854022	0.089378	-0.969922
C	-1.293683	0.871197	0.095057
C	-1.499107	-1.126533	-1.174413
C	-2.323886	0.466762	0.930062
C	-2.532795	-1.559751	-0.361641
C	-2.932334	-0.753461	0.689916
H	3.848532	1.806929	0.310821
H	4.166597	1.072720	-1.282600
H	5.306016	-0.844633	0.552679
H	4.248677	-2.229485	0.303613
H	4.791829	-1.273848	-1.079211
H	3.584567	0.056860	2.229889
H	1.928168	0.382633	1.717413
H	2.482811	-1.282348	1.909274
H	0.231628	-0.135105	-2.782588
H	0.164924	1.519429	-2.236341
H	-1.186691	-1.751930	-2.000822
H	-2.646669	1.095049	1.748584
H	-3.011969	-2.510513	-0.548106

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	1.729463
Cl2	C17	1.729339
O3	C7	1.429486
O3	N5	1.392899
O4	C8	1.223075
N5	C11	1.445227
N5	C8	1.342372
C6	C10	1.531438
C6	C9	1.517466
C6	C8	1.516591
C6	C7	1.522700
C7	H18	1.088924
C7	H19	1.095930
C9	H22	1.090590
C9	H21	1.090011
C9	H20	1.090537
C10	H23	1.090677
C10	H24	1.091577
C10	H25	1.090342
C11	C12	1.507240
C11	H27	1.089117
C11	H26	1.089884
C12	C13	1.392380
C12	C14	1.391543
C13	C15	1.386405
C14	H28	1.082440
C14	C16	1.384481
C15	H29	1.081162
C15	C17	1.384494
C16	H30	1.080891
C16	C17	1.384018

Solvation input


CPCM Dielectric	-0.02783098Eh
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	-1590.76218410	Eh
Nuclear Repulsion	1481.16894368	Eh
Electronic Energy	-3071.93112778	Eh
One Electron Energy	-5127.25834757	Eh
Two Electron Energy	2055.32721978	Eh
Potential Energy	-3177.32535206	Eh
Kinetic Energy	1586.56316795	Eh
Virial Ratio	2.00264661
Dispersion correction	-0.016028429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.01212	-27.94431	1.06782
y	-5.36300	6.33299	0.96998
z	-4.05437	3.69704	-0.35733
μ [Debye]			3.77761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.7621841	Eh
Final Single Point Energy	-1590.77821253
CPCM Dielectric	-0.02783098	Eh
Nuclear Repulsion	1481.16894368	Eh
Dispersion correction	-0.016028429	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License