bixlozone_CONF39_octanol

Title:	bixlozone_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369768
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_CONF39_octanol
Cl	-0.891019	2.414331	-0.798111
Cl	-4.255650	-1.727807	-0.675660
O	2.096043	-0.953186	1.365059
O	2.397750	1.664544	-0.845513
N	1.885808	0.361937	0.957306
C	3.349223	-0.582987	-0.561776
C	3.355026	-1.292306	0.784978
C	2.503634	0.631052	-0.214740
C	4.732862	-0.197438	-1.050097
C	2.586987	-1.387076	-1.618691
C	0.688967	0.961839	1.485644
C	-0.569226	0.335579	0.936821
C	-1.321771	0.891758	-0.095337
C	-1.009725	-0.878096	1.461399
C	-2.457119	0.269366	-0.594730
C	-2.133192	-1.526743	0.980036
C	-2.846600	-0.942317	-0.053384
H	3.406278	-2.378617	0.721879
H	4.170360	-0.929290	1.422413
H	4.675937	0.354225	-1.988540
H	5.261147	0.423493	-0.325194
H	5.335633	-1.089165	-1.228666
H	3.147412	-2.287214	-1.876490
H	1.600678	-1.697404	-1.268434
H	2.450528	-0.805322	-2.530915
H	0.745928	2.026256	1.267679
H	0.710195	0.862781	2.571810
H	-0.464706	-1.326103	2.282207
H	-3.026765	0.727904	-1.391261
H	-2.444824	-2.469038	1.408656

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	1.731377
Cl2	C17	1.729059
O3	N5	1.392842
O3	C7	1.427072
O4	C8	1.215398
N5	C8	1.351970
N5	C11	1.439254
C6	C8	1.519653
C6	C9	1.517090
C6	C10	1.531219
C6	C7	1.522141
C7	H18	1.089348
C7	H19	1.096756
C9	H20	1.090068
C9	H21	1.090928
C9	H22	1.091053
C10	H25	1.090510
C10	H23	1.091231
C10	H24	1.091691
C11	C12	1.508794
C11	H27	1.090880
C11	H26	1.087997
C12	C13	1.393201
C12	C14	1.393639
C13	C15	1.387725
C14	C16	1.383702
C14	H28	1.082350
C15	H29	1.081303
C15	C17	1.383086
C16	H30	1.081087
C16	C17	1.385085

Solvation input


CPCM Dielectric	-0.02278693Eh
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	-1590.77093083	Eh
Nuclear Repulsion	1470.74658121	Eh
Electronic Energy	-3061.51751205	Eh
One Electron Energy	-5106.20994369	Eh
Two Electron Energy	2044.69243164	Eh
Potential Energy	-3177.32909820	Eh
Kinetic Energy	1586.55816737	Eh
Virial Ratio	2.00265528
Dispersion correction	-0.015643577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.12762	-29.31228	0.81534
y	-8.52969	6.84983	-1.67986
z	1.59921	-0.37392	1.22529
μ [Debye]			5.67683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77093083	Eh
Final Single Point Energy	-1590.78657441
CPCM Dielectric	-0.02278693	Eh
Nuclear Repulsion	1470.74658121	Eh
Dispersion correction	-0.015643577	Eh

Report data

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