bixlozone_CONF3_octanol

Title:	bixlozone_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369774
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_CONF3_octanol
Cl	-1.233054	2.684551	-0.535427
Cl	-4.255349	-1.723224	-0.593911
O	1.763021	1.090177	-0.787041
O	2.753505	-0.969226	1.782619
N	1.838437	0.720883	0.552224
C	3.311196	-0.646373	-0.589260
C	3.005488	0.647419	-1.332763
C	2.627475	-0.359147	0.736527
C	2.600959	-1.847338	-1.220152
C	4.796685	-0.908947	-0.419826
C	0.698098	1.107330	1.339796
C	-0.568570	0.446148	0.860465
C	-1.479475	1.057598	0.005292
C	-0.838699	-0.863363	1.251261
C	-2.618870	0.404421	-0.442724
C	-1.961055	-1.544901	0.816183
C	-2.843302	-0.897775	-0.033443
H	3.780451	1.401560	-1.152559
H	2.865505	0.525115	-2.405964
H	2.703591	-2.735483	-0.595585
H	1.535279	-1.663441	-1.370659
H	3.041733	-2.069850	-2.193139
H	4.969232	-1.801797	0.181456
H	5.267946	-1.069158	-1.390613
H	5.302930	-0.072656	0.064352
H	0.620438	2.193663	1.344602
H	0.912916	0.803199	2.363571
H	-0.149810	-1.363995	1.919908
H	-3.313701	0.904385	-1.103185
H	-2.143014	-2.560225	1.140192

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	1.732073
Cl2	C17	1.728979
O3	C7	1.427435
O3	N5	1.391293
O4	C8	1.217534
N5	C8	1.350190
N5	C11	1.438744
C6	C7	1.523204
C6	C8	1.519106
C6	C10	1.518002
C6	C9	1.531267
C7	H18	1.096253
C7	H19	1.089180
C9	H20	1.090605
C9	H22	1.091099
C9	H21	1.091854
C10	H23	1.090181
C10	H24	1.090955
C10	H25	1.090915
C11	C12	1.507106
C11	H27	1.089384
C11	H26	1.089116
C12	C13	1.391021
C12	C14	1.393022
C13	C15	1.387653
C14	C16	1.383282
C14	H28	1.082723
C15	H29	1.081186
C15	C17	1.383328
C16	H30	1.081191
C16	C17	1.385278

Solvation input


CPCM Dielectric	-0.02105900Eh
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	-1590.77287943	Eh
Nuclear Repulsion	1466.97407412	Eh
Electronic Energy	-3057.74695355	Eh
One Electron Energy	-5098.34012476	Eh
Two Electron Energy	2040.59317122	Eh
Potential Energy	-3177.33526695	Eh
Kinetic Energy	1586.56238752	Eh
Virial Ratio	2.00265385
Dispersion correction	-0.015649197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.92369	-30.30958	0.61412
y	-8.24714	8.41019	0.16305
z	-1.19016	0.31622	-0.87394
μ [Debye]			2.74643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77287943	Eh
Final Single Point Energy	-1590.78852863
CPCM Dielectric	-0.021059	Eh
Nuclear Repulsion	1466.97407412	Eh
Dispersion correction	-0.015649197	Eh

Report data

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