bixlozone_CONF2_octanol

Title:	bixlozone_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369778
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_CONF2_octanol
Cl	-1.442426	2.793554	-0.307970
Cl	-4.325433	-1.699513	-0.556547
O	1.747322	0.919005	-0.915222
O	2.873967	-0.819921	1.833871
N	1.838370	0.668028	0.449151
C	3.392508	-0.700049	-0.569488
C	3.015158	0.505949	-1.420671
C	2.701480	-0.328758	0.732353
C	2.742195	-1.987585	-1.083339
C	4.890514	-0.870752	-0.396387
C	0.704841	1.105235	1.213917
C	-0.573499	0.445132	0.760293
C	-1.585103	1.109378	0.075362
C	-0.759742	-0.911754	1.016879
C	-2.745699	0.463748	-0.329077
C	-1.898729	-1.586367	0.618176
C	-2.887057	-0.883956	-0.053556
H	3.745016	1.315713	-1.301996
H	2.892270	0.286339	-2.480665
H	2.896411	-2.808930	-0.382283
H	1.667116	-1.875034	-1.237062
H	3.187590	-2.274402	-2.037178
H	5.115767	-1.708950	0.263316
H	5.362536	-1.073453	-1.358948
H	5.355488	0.023007	0.022069
H	0.641953	2.191613	1.173476
H	0.913237	0.840574	2.250497
H	0.009160	-1.456112	1.551680
H	-3.520689	1.005944	-0.853283
H	-2.013832	-2.639853	0.833084

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	1.733133
Cl2	C17	1.728311
O3	C7	1.426009
O3	N5	1.390249
O4	C8	1.218333
N5	C8	1.348608
N5	C11	1.435585
C6	C7	1.523593
C6	C8	1.519923
C6	C10	1.517605
C6	C9	1.531241
C7	H18	1.096583
C7	H19	1.089457
C9	H22	1.091077
C9	H20	1.090811
C9	H21	1.091830
C10	H23	1.090194
C10	H24	1.091062
C10	H25	1.090922
C11	C12	1.508530
C11	H27	1.089941
C11	H26	1.088948
C12	C13	1.390574
C12	C14	1.393435
C13	C15	1.388305
C14	C16	1.382519
C14	H28	1.083304
C15	H29	1.081378
C15	C17	1.382823
C16	H30	1.081326
C16	C17	1.386145

Solvation input


CPCM Dielectric	-0.02157765Eh
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	-1590.77306466	Eh
Nuclear Repulsion	1457.60689430	Eh
Electronic Energy	-3048.37995896	Eh
One Electron Energy	-5079.47111547	Eh
Two Electron Energy	2031.09115650	Eh
Potential Energy	-3177.32682510	Eh
Kinetic Energy	1586.55376044	Eh
Virial Ratio	2.00265941
Dispersion correction	-0.015503289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.25068	-31.62084	0.62983
y	-9.05396	9.06868	0.01473
z	-1.93574	0.91630	-1.01944
μ [Debye]			3.04609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77306466	Eh
Final Single Point Energy	-1590.78856795
CPCM Dielectric	-0.02157765	Eh
Nuclear Repulsion	1457.6068943	Eh
Dispersion correction	-0.015503289	Eh

Report data

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