bixlozone_CONF36_octanol

Title:	bixlozone_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369770
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_CONF36_octanol
Cl	-0.795401	0.999141	2.459075
Cl	-4.379714	-1.662347	-0.470465
O	1.786550	0.494047	-1.785226
O	2.533795	0.562383	1.573293
N	1.726741	1.044705	-0.507894
C	3.253490	-0.688444	-0.416037
C	3.060723	-0.146398	-1.825084
C	2.484483	0.357265	0.375807
C	2.536582	-2.027758	-0.222601
C	4.709250	-0.772747	0.002183
C	0.539309	1.818320	-0.254837
C	-0.715181	0.978717	-0.264379
C	-1.360228	0.538378	0.888884
C	-1.263022	0.590254	-1.485739
C	-2.488646	-0.268148	0.838486
C	-2.381897	-0.219009	-1.569226
C	-2.981980	-0.647179	-0.396828
H	3.837253	0.585251	-2.078974
H	3.020028	-0.910658	-2.600646
H	1.493411	-1.986333	-0.542252
H	3.034160	-2.803277	-0.807184
H	2.554732	-2.334099	0.823976
H	5.214628	0.189394	-0.094735
H	4.801651	-1.099906	1.038105
H	5.241540	-1.494012	-0.620086
H	0.469902	2.596062	-1.017130
H	0.688982	2.324086	0.696764
H	-0.807744	0.939179	-2.403391
H	-2.970529	-0.592676	1.750531
H	-2.778003	-0.505007	-2.533728

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	1.731136
Cl2	C17	1.729060
O3	N5	1.392257
O3	C7	1.426631
O4	C8	1.215927
N5	C8	1.351915
N5	C11	1.439622
C6	C7	1.521968
C6	C8	1.520492
C6	C9	1.531384
C6	C10	1.516988
C7	H18	1.096708
C7	H19	1.089608
C9	H22	1.090641
C9	H21	1.091215
C9	H20	1.091833
C10	H24	1.090278
C10	H25	1.091226
C10	H23	1.091107
C11	C12	1.509559
C11	H27	1.088001
C11	H26	1.091234
C12	C13	1.392839
C12	C14	1.393827
C13	C15	1.387931
C14	H28	1.082179
C14	C16	1.383386
C15	H29	1.081368
C15	C17	1.383128
C16	H30	1.081184
C16	C17	1.384899

Solvation input


CPCM Dielectric	-0.02288383Eh
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	-1590.77127148	Eh
Nuclear Repulsion	1469.03426636	Eh
Electronic Energy	-3059.80553784	Eh
One Electron Energy	-5102.73893203	Eh
Two Electron Energy	2042.93339419	Eh
Potential Energy	-3177.32220113	Eh
Kinetic Energy	1586.55092965	Eh
Virial Ratio	2.00266007
Dispersion correction	-0.015600782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.39689	-28.83619	0.56070
y	-3.76269	3.59809	-0.16460
z	-10.52922	8.37480	-2.15442
μ [Debye]			5.67396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77127148	Eh
Final Single Point Energy	-1590.78687226
CPCM Dielectric	-0.02288383	Eh
Nuclear Repulsion	1469.03426636	Eh
Dispersion correction	-0.015600782	Eh

Report data

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