bixlozone_CONF6_octanol

Title:	bixlozone_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369764
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_CONF6_octanol
Cl	-0.236114	2.079302	-0.190385
Cl	-4.820162	-0.598227	-0.891712
O	1.523235	-1.478906	0.011012
O	2.920033	1.511447	1.011156
N	1.650542	-0.372708	0.838713
C	3.339965	-0.194506	-0.714513
C	2.814866	-1.619012	-0.584398
C	2.643185	0.453631	0.473491
C	4.851043	-0.106365	-0.597549
C	2.842575	0.487630	-1.991219
C	0.569686	-0.171735	1.759803
C	-0.777323	-0.244677	1.089998
C	-1.227301	0.712117	0.185284
C	-1.620931	-1.315390	1.360593
C	-2.465146	0.618182	-0.429983
C	-2.866277	-1.437895	0.767391
C	-3.273920	-0.465814	-0.129601
H	2.683716	-2.137704	-1.533698
H	3.458647	-2.219168	0.069532
H	5.213242	-0.560007	0.326273
H	5.327008	-0.622695	-1.432813
H	5.184874	0.931358	-0.617981
H	3.081314	1.551842	-1.985097
H	3.325925	0.041951	-2.862087
H	1.763993	0.386147	-2.120094
H	0.735189	0.798735	2.229558
H	0.615363	-0.923532	2.550649
H	-1.294688	-2.076146	2.058707
H	-2.789861	1.376376	-1.129403
H	-3.502138	-2.280611	1.000452

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	1.729963
Cl2	C17	1.728933
O3	N5	1.387433
O3	C7	1.429144
O4	C8	1.218484
N5	C8	1.342223
N5	C11	1.434241
C6	C9	1.518159
C6	C7	1.523770
C6	C10	1.530583
C6	C8	1.522149
C7	H19	1.096479
C7	H18	1.089684
C9	H20	1.091067
C9	H21	1.091240
C9	H22	1.090289
C10	H24	1.091177
C10	H23	1.090679
C10	H25	1.090984
C11	H26	1.090813
C11	C12	1.506118
C11	H27	1.092118
C12	C13	1.391561
C12	C14	1.389720
C13	C15	1.385510
C14	H28	1.082842
C14	C16	1.384840
C15	C17	1.385421
C15	H29	1.081428
C16	C17	1.384091
C16	H30	1.081114

Solvation input


CPCM Dielectric	-0.02421712Eh
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	-1590.77299142	Eh
Nuclear Repulsion	1477.25270008	Eh
Electronic Energy	-3068.02569150	Eh
One Electron Energy	-5119.18338079	Eh
Two Electron Energy	2051.15768929	Eh
Potential Energy	-3177.33607180	Eh
Kinetic Energy	1586.56308038	Eh
Virial Ratio	2.00265348
Dispersion correction	-0.015814552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.29833	-29.13113	0.16720
y	-7.45857	5.52728	-1.93129
z	-1.77994	1.57922	-0.20072
μ [Debye]			4.95365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77299142	Eh
Final Single Point Energy	-1590.78880597
CPCM Dielectric	-0.02421712	Eh
Nuclear Repulsion	1477.25270008	Eh
Dispersion correction	-0.015814552	Eh

Report data

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