bixlozone_CONF17_octanol

Title:	bixlozone_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369781
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_CONF17_octanol
Cl	-1.740560	2.646794	1.355666
Cl	-4.471942	-1.710392	-0.133100
O	2.117399	0.536948	-1.726689
O	2.451269	-0.178527	1.625579
N	1.844693	0.713713	-0.376588
C	3.584616	-0.796659	-0.471560
C	3.455502	0.032909	-1.745289
C	2.582897	-0.078744	0.418497
C	3.107998	-2.238216	-0.662380
C	4.982765	-0.759794	0.121779
C	0.667178	1.448953	-0.039142
C	-0.613812	0.648464	-0.087962
C	-1.766361	1.119214	0.535729
C	-0.704113	-0.574357	-0.744063
C	-2.956671	0.410545	0.532543
C	-1.879951	-1.306510	-0.768486
C	-2.997917	-0.807228	-0.123669
H	4.162643	0.870521	-1.744534
H	3.576068	-0.537408	-2.665573
H	2.120114	-2.290403	-1.123077
H	3.804046	-2.779275	-1.305049
H	3.059205	-2.761547	0.293257
H	5.694506	-1.237400	-0.553253
H	5.321856	0.262234	0.297180
H	5.018146	-1.295002	1.070826
H	0.602828	2.320134	-0.695291
H	0.826900	1.837576	0.967287
H	0.156365	-0.979129	-1.258636
H	-3.830328	0.801941	1.035359
H	-1.915970	-2.254800	-1.286708

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	1.733916
Cl2	C17	1.728741
O3	C7	1.430007
O3	N5	1.388664
O4	C8	1.218331
N5	C11	1.428632
N5	C8	1.343538
C6	C10	1.519286
C6	C9	1.530250
C6	C7	1.525529
C6	C8	1.520212
C7	H19	1.089367
C7	H18	1.096195
C9	H21	1.090986
C9	H20	1.091274
C9	H22	1.090641
C10	H24	1.091004
C10	H23	1.091032
C10	H25	1.090133
C11	C12	1.511324
C11	H26	1.092533
C11	H27	1.090614
C12	C13	1.392467
C12	C14	1.390652
C13	C15	1.385301
C14	C16	1.385366
C14	H28	1.081225
C15	C17	1.383939
C15	H29	1.081338
C16	H30	1.081252
C16	C17	1.383806

Solvation input


CPCM Dielectric	-0.02351775Eh
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	-1590.77266588	Eh
Nuclear Repulsion	1440.38638734	Eh
Electronic Energy	-3031.15905323	Eh
One Electron Energy	-5044.90550761	Eh
Two Electron Energy	2013.74645438	Eh
Potential Energy	-3177.32261938	Eh
Kinetic Energy	1586.54995350	Eh
Virial Ratio	2.00266157
Dispersion correction	-0.015175019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.34446	-34.11235	1.23211
y	-9.00098	8.83747	-0.16352
z	-7.93765	6.04430	-1.89335
μ [Debye]			5.75684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77266588	Eh
Final Single Point Energy	-1590.7878409
CPCM Dielectric	-0.02351775	Eh
Nuclear Repulsion	1440.38638734	Eh
Dispersion correction	-0.015175019	Eh

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