bixlozone_CONF42_octanol

Title:	bixlozone_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369766
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_CONF42_octanol
Cl	-1.656643	2.886984	0.117296
Cl	-4.694757	-1.503620	-0.251547
O	2.271786	-0.646161	1.447291
O	2.403195	0.897058	-1.632004
N	1.794789	0.182079	0.439724
C	3.729961	-0.759149	-0.378252
C	3.119540	-1.570138	0.758623
C	2.588695	0.210330	-0.642198
C	4.948294	0.046125	0.080080
C	4.055053	-1.594361	-1.603197
C	0.687360	1.030153	0.754587
C	-0.660255	0.392585	0.514022
C	-1.780239	1.159328	0.205197
C	-0.840096	-0.984675	0.600618
C	-3.022719	0.593952	-0.038597
C	-2.069347	-1.579131	0.372917
C	-3.152622	-0.780522	0.047430
H	2.520580	-2.403648	0.372296
H	3.842537	-1.951398	1.478883
H	5.780899	-0.626949	0.290596
H	5.270138	0.742456	-0.695172
H	4.747235	0.621222	0.985715
H	3.180106	-2.130294	-1.974217
H	4.435640	-0.969028	-2.411394
H	4.824131	-2.331454	-1.366947
H	0.799753	1.924949	0.142790
H	0.775752	1.359454	1.793774
H	-0.004722	-1.623035	0.853693
H	-3.869741	1.218596	-0.286990
H	-2.174119	-2.652712	0.447204

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	1.734300
Cl2	C17	1.729288
O3	C7	1.430624
O3	N5	1.388776
O4	C8	1.218902
N5	C11	1.429954
N5	C8	1.342252
C6	C9	1.530644
C6	C8	1.520541
C6	C7	1.524074
C6	C10	1.517812
C7	H19	1.089430
C7	H18	1.096695
C9	H20	1.091136
C9	H22	1.091483
C9	H21	1.090631
C10	H25	1.091147
C10	H24	1.090445
C10	H23	1.091060
C11	C12	1.510109
C11	H26	1.089765
C11	H27	1.093692
C12	C13	1.391988
C12	C14	1.391649
C13	C15	1.386666
C14	H28	1.081388
C14	C16	1.384299
C15	H29	1.081354
C15	C17	1.383277
C16	C17	1.384631
C16	H30	1.081236

Solvation input


CPCM Dielectric	-0.02360921Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.77220970	Eh
Nuclear Repulsion	1430.46446404	Eh
Electronic Energy	-3021.23667375	Eh
One Electron Energy	-5025.05626386	Eh
Two Electron Energy	2003.81959011	Eh
Potential Energy	-3177.31450212	Eh
Kinetic Energy	1586.54229242	Eh
Virial Ratio	2.00266612
Dispersion correction	-0.014680134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.99293	-35.83125	1.16168
y	-10.15107	8.69004	-1.46103
z	-0.38063	1.73354	1.35291
μ [Debye]			5.85963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.7722097	Eh
Final Single Point Energy	-1590.78688984
CPCM Dielectric	-0.02360921	Eh
Nuclear Repulsion	1430.46446404	Eh
Dispersion correction	-0.014680134	Eh

Report data

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