etobenzanid_CONF6_octanol

Title:	etobenzanid_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379482
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF6_octanol
Cl	-2.976546	-1.926338	0.082993
Cl	-6.007904	-1.383287	-0.224732
O	4.906913	-0.987923	0.804127
O	6.466703	0.437465	-0.192132
O	-0.304576	2.508170	-0.011058
N	-1.280770	0.465897	0.183770
C	1.127694	0.659858	0.316694
C	3.718634	-0.380927	0.636001
C	-2.628020	0.768035	0.022527
C	2.233026	1.496737	0.456711
C	1.353490	-0.719513	0.326203
C	-0.204582	1.303681	0.145817
C	3.515467	0.998202	0.608044
C	2.623713	-1.232260	0.483547
C	-3.542544	-0.298176	-0.029184
C	-3.133541	2.065624	-0.080951
C	6.086370	-0.218461	0.956162
C	-4.903762	-0.062086	-0.173021
C	-4.492818	2.279392	-0.230664
C	-5.391399	1.229329	-0.276425
C	7.104322	-0.346776	-1.193462
C	6.145604	-1.058879	-2.125837
H	2.100621	2.570268	0.444165
H	0.555173	-1.438618	0.195410
H	4.330656	1.701997	0.699345
H	2.776379	-2.304252	0.489267
H	-1.084168	-0.507643	0.351255
H	-2.470793	2.912445	-0.041274
H	5.950852	0.533506	1.738680
H	6.837336	-0.943115	1.286135
H	-4.857689	3.294723	-0.308963
H	-6.451800	1.406722	-0.389692
H	7.717215	0.352952	-1.764698
H	7.788427	-1.065681	-0.726833
H	6.709197	-1.492225	-2.954298
H	5.416941	-0.366253	-2.550457
H	5.606720	-1.870708	-1.637243

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	C15	1.727382
Cl2	C18	1.722607
O3	C8	1.344886
O3	C17	1.416441
O4	C21	1.422763
O4	C17	1.376035
O5	C12	1.218771
N6	C9	1.390097
N6	H27	1.007216
N6	C12	1.364369
C7	C11	1.397762
C7	C12	1.489519
C7	C10	1.393460
C8	C14	1.395300
C8	C13	1.394294
C9	C16	1.396423
C9	C15	1.405644
C10	H23	1.081738
C10	C13	1.384230
C11	H24	1.082372
C11	C14	1.378816
C13	H25	1.080831
C14	H26	1.082823
C15	C18	1.389008
C16	H28	1.076065
C16	C19	1.384104
C17	H29	1.093688
C17	H30	1.094512
C18	C20	1.384281
C19	H31	1.081739
C19	C20	1.382814
C20	H32	1.081086
C21	H33	1.091590
C21	H34	1.096616
C21	C22	1.515109
C22	H36	1.091322
C22	H35	1.091684
C22	H37	1.090040

Solvation input


CPCM Dielectric	-0.02461493Eh
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	-1819.69061523	Eh
Nuclear Repulsion	1926.70944725	Eh
Electronic Energy	-3746.40006249	Eh
One Electron Energy	-6324.60406329	Eh
Two Electron Energy	2578.20400080	Eh
Potential Energy	-3634.20300606	Eh
Kinetic Energy	1814.51239082	Eh
Virial Ratio	2.00285378
Dispersion correction	-0.016241732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.70048	-49.14231	1.55817
y	7.04557	-7.95016	-0.90459
z	-4.65140	4.86159	0.21019
μ [Debye]			4.61065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69061523	Eh
Final Single Point Energy	-1819.70685697
CPCM Dielectric	-0.02461493	Eh
Nuclear Repulsion	1926.70944725	Eh
Dispersion correction	-0.016241732	Eh

Report data

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