bixlozone_CONF18_octanol

Title:	bixlozone_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369780
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_CONF18_octanol
Cl	-0.537519	2.377383	0.458569
Cl	-4.252211	-1.266092	1.699424
O	2.197573	1.527258	-0.856064
O	1.642537	-1.871696	-0.881351
N	1.560863	0.364567	-1.278547
C	3.266352	-0.307114	0.118982
C	3.495021	1.080766	-0.465566
C	2.078747	-0.743929	-0.723327
C	4.459582	-1.230727	-0.038521
C	2.798517	-0.244430	1.576077
C	0.259245	0.503457	-1.884706
C	-0.874512	0.098952	-0.975962
C	-1.295056	0.861894	0.110243
C	-1.540265	-1.100379	-1.206715
C	-2.328602	0.454859	0.939722
C	-2.579863	-1.533696	-0.401446
C	-2.961552	-0.747242	0.671695
H	3.891773	1.806361	0.243823
H	4.152628	1.034694	-1.341839
H	4.769980	-1.318707	-1.080590
H	5.309032	-0.853828	0.532993
H	4.231335	-2.230688	0.331478
H	3.613227	0.097504	2.216179
H	1.958830	0.440245	1.710470
H	2.487465	-1.228797	1.928336
H	0.231471	-0.119244	-2.779466
H	0.160484	1.534366	-2.223320
H	-1.237591	-1.714139	-2.045642
H	-2.634929	1.067160	1.776738
H	-3.075887	-2.471899	-0.607966

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	1.729711
Cl2	C17	1.729518
O3	C7	1.426610
O3	N5	1.391309
O4	C8	1.219471
N5	C11	1.442542
N5	C8	1.343591
C6	C10	1.531641
C6	C9	1.517124
C6	C8	1.520098
C6	C7	1.523219
C7	H18	1.089556
C7	H19	1.096551
C9	H20	1.090869
C9	H22	1.090375
C9	H21	1.090984
C10	H23	1.091055
C10	H24	1.091749
C10	H25	1.090788
C11	C12	1.508259
C11	H27	1.089581
C11	H26	1.090469
C12	C13	1.392400
C12	C14	1.390996
C13	C15	1.386337
C14	H28	1.082641
C14	C16	1.384553
C15	H29	1.081362
C15	C17	1.384742
C16	H30	1.081164
C16	C17	1.384134

Solvation input


CPCM Dielectric	-0.02274562Eh
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	-1590.76988862	Eh
Nuclear Repulsion	1481.21218848	Eh
Electronic Energy	-3071.98207710	Eh
One Electron Energy	-5127.27376920	Eh
Two Electron Energy	2055.29169209	Eh
Potential Energy	-3177.32876255	Eh
Kinetic Energy	1586.55887392	Eh
Virial Ratio	2.00265418
Dispersion correction	-0.016022213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.05384	-28.01520	1.03863
y	-5.20989	6.10593	0.89603
z	-4.25744	3.85194	-0.40550
μ [Debye]			3.63580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76988862	Eh
Final Single Point Energy	-1590.78591084
CPCM Dielectric	-0.02274562	Eh
Nuclear Repulsion	1481.21218848	Eh
Dispersion correction	-0.016022213	Eh

Report data

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