bixlozone_CONF19_octanol

Title:	bixlozone_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369779
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_CONF19_octanol
Cl	-0.479364	1.857938	-0.982051
Cl	-4.697159	-1.393283	-0.457795
O	1.718191	-1.340730	0.696138
O	2.752742	1.861616	-0.059788
N	1.713825	0.040072	0.839283
C	3.347049	-0.436702	-0.710795
C	3.017623	-1.629866	0.176331
C	2.594910	0.657649	0.034243
C	4.833964	-0.143840	-0.792570
C	2.726941	-0.573405	-2.104126
C	0.615299	0.561616	1.599351
C	-0.717218	0.100491	1.066669
C	-1.290832	0.617582	-0.091364
C	-1.411099	-0.905389	1.730133
C	-2.513535	0.172724	-0.567900
C	-2.631198	-1.378893	1.276957
C	-3.171723	-0.828553	0.127356
H	2.955635	-2.581021	-0.351234
H	3.734055	-1.719189	1.001763
H	5.274902	-0.006959	0.195862
H	5.357897	-0.966421	-1.281258
H	5.023729	0.758640	-1.373871
H	3.246908	-1.348305	-2.668154
H	1.671752	-0.845721	-2.060666
H	2.810081	0.358995	-2.663064
H	0.707957	1.647556	1.582402
H	0.713920	0.247038	2.640279
H	-0.984519	-1.329310	2.630765
H	-2.941307	0.598517	-1.465383
H	-3.146750	-2.163235	1.814049

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	1.729245
Cl2	C17	1.728663
O3	N5	1.388209
O3	C7	1.429098
O4	C8	1.217904
N5	C8	1.343801
N5	C11	1.434040
C6	C9	1.517686
C6	C8	1.522629
C6	C10	1.531206
C6	C7	1.522877
C7	H18	1.089433
C7	H19	1.096627
C9	H22	1.090134
C9	H20	1.090945
C9	H21	1.090853
C10	H23	1.090396
C10	H25	1.090272
C10	H24	1.090628
C11	C12	1.507311
C11	H26	1.090018
C11	H27	1.091887
C12	C13	1.391925
C12	C14	1.390485
C13	C15	1.385636
C14	C16	1.384997
C14	H28	1.082967
C15	H29	1.081556
C15	C17	1.385333
C16	H30	1.081413
C16	C17	1.384422

Solvation input


CPCM Dielectric	-0.02407168Eh
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	-1590.77320241	Eh
Nuclear Repulsion	1474.34742820	Eh
Electronic Energy	-3065.12063061	Eh
One Electron Energy	-5113.39931444	Eh
Two Electron Energy	2048.27868383	Eh
Potential Energy	-3177.33389744	Eh
Kinetic Energy	1586.56069503	Eh
Virial Ratio	2.00265512
Dispersion correction	-0.015721039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.88576	-29.48332	0.40245
y	-6.55240	4.69668	-1.85572
z	0.42595	0.32409	0.75004
μ [Debye]			5.18940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77320241	Eh
Final Single Point Energy	-1590.78892345
CPCM Dielectric	-0.02407168	Eh
Nuclear Repulsion	1474.3474282	Eh
Dispersion correction	-0.015721039	Eh

Report data

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