bixlozone_CONF9_octanol

Title:	bixlozone_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369763
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_CONF9_octanol
Cl	-1.910634	2.861575	-0.329418
Cl	-4.518588	-1.731827	0.556129
O	2.152132	0.182099	1.320270
O	2.566274	0.067012	-2.100432
N	1.844406	0.520271	0.010941
C	3.743230	-0.776795	-0.106582
C	3.541264	-0.156890	1.271727
C	2.672388	-0.031473	-0.890328
C	5.128969	-0.520161	-0.673609
C	3.410878	-2.270147	-0.123510
C	0.654447	1.281012	-0.185315
C	-0.625305	0.502080	0.005137
C	-1.855423	1.152569	-0.043458
C	-0.642555	-0.870958	0.219599
C	-3.057244	0.484349	0.118639
C	-1.827845	-1.569400	0.387357
C	-3.028004	-0.882170	0.338640
H	3.743444	-0.832602	2.102021
H	4.144906	0.750839	1.388366
H	5.359460	0.545358	-0.717145
H	5.886809	-1.000311	-0.052298
H	5.222626	-0.927462	-1.680611
H	3.413574	-2.659856	-1.142220
H	4.157797	-2.823579	0.447968
H	2.433584	-2.481884	0.314218
H	0.703141	1.680356	-1.200570
H	0.680134	2.141888	0.487153
H	0.284956	-1.426726	0.253765
H	-3.994611	1.021560	0.073771
H	-1.806699	-2.637285	0.555719

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	1.733644
Cl2	C17	1.729468
O3	C7	1.430719
O3	N5	1.386866
O4	C8	1.218733
N5	C11	1.425919
N5	C8	1.342483
C6	C9	1.519096
C6	C7	1.524732
C6	C8	1.521994
C6	C10	1.529982
C7	H19	1.096339
C7	H18	1.089427
C9	H20	1.091033
C9	H21	1.091280
C9	H22	1.090284
C10	H23	1.090711
C10	H25	1.091578
C10	H24	1.091220
C11	C12	1.510223
C11	H26	1.092057
C11	H27	1.092694
C12	C13	1.392368
C12	C14	1.389793
C13	C15	1.384618
C14	H28	1.081814
C14	C16	1.385957
C15	C17	1.384424
C15	H29	1.081326
C16	C17	1.383850
C16	H30	1.081282

Solvation input


CPCM Dielectric	-0.02343125Eh
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	-1590.77365068	Eh
Nuclear Repulsion	1432.88099119	Eh
Electronic Energy	-3023.65464187	Eh
One Electron Energy	-5029.74980646	Eh
Two Electron Energy	2006.09516459	Eh
Potential Energy	-3177.31688098	Eh
Kinetic Energy	1586.54323030	Eh
Virial Ratio	2.00266644
Dispersion correction	-0.014984374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.02333	-35.72143	1.30190
y	-9.57847	9.15272	-0.42576
z	0.45020	1.06285	1.51305
μ [Debye]			5.18772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77365068	Eh
Final Single Point Energy	-1590.78863506
CPCM Dielectric	-0.02343125	Eh
Nuclear Repulsion	1432.88099119	Eh
Dispersion correction	-0.014984374	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License