etobenzanid_CONF78_octanol

Title:	etobenzanid_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379477
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_CONF78_octanol
Cl	-2.772891	-1.838773	-0.561207
Cl	-5.809218	-1.364696	-0.951508
O	4.848444	-1.037890	1.157727
O	6.503723	-0.757800	-0.446931
O	-0.380075	2.543251	0.848629
N	-1.244720	0.506783	0.302407
C	1.094977	0.697438	0.808807
C	3.668793	-0.398912	1.031410
C	-2.597284	0.779278	0.140541
C	1.271989	-0.652294	1.118954
C	2.229967	1.486746	0.645798
C	-0.234069	1.347567	0.668797
C	2.537249	-1.191728	1.231630
C	3.503769	0.955840	0.745057
C	-3.436220	-0.269956	-0.271532
C	-3.176831	2.028598	0.368514
C	6.092918	-0.441430	0.829524
C	-4.798173	-0.063970	-0.447786
C	-4.536436	2.213420	0.187846
C	-5.360430	1.180694	-0.220977
C	5.882429	-0.035467	-1.503255
C	6.590519	-0.359272	-2.796502
H	0.429169	-1.306142	1.307942
H	2.126971	2.539901	0.419984
H	2.657908	-2.238374	1.480653
H	4.344736	1.616595	0.590691
H	-0.967150	-0.432889	0.063718
H	-2.570677	2.859911	0.684634
H	6.073936	0.639831	1.004487
H	6.809861	-0.893389	1.513675
H	-4.960894	3.191390	0.370581
H	-6.421033	1.335220	-0.361294
H	4.823527	-0.302747	-1.588438
H	5.934758	1.041302	-1.301040
H	6.114237	0.181275	-3.614758
H	6.535343	-1.424075	-3.026569
H	7.640115	-0.064611	-2.766728

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	1.727745
Cl2	C18	1.722741
O3	C8	1.347526
O3	C17	1.418519
O4	C17	1.377747
O4	C21	1.422530
O5	C12	1.217915
N6	C9	1.389202
N6	H27	1.008465
N6	C12	1.364762
C7	C10	1.396174
C7	C12	1.486147
C7	C11	1.392042
C8	C13	1.396079
C8	C14	1.394483
C9	C16	1.395939
C9	C15	1.405173
C10	H23	1.083319
C10	C13	1.380061
C11	H24	1.082005
C11	C14	1.383577
C13	H25	1.082607
C14	H26	1.080579
C15	C18	1.388673
C16	C19	1.383953
C16	H28	1.076307
C17	H30	1.089191
C17	H29	1.095490
C18	C20	1.384472
C19	H31	1.081657
C19	C20	1.382977
C20	H32	1.080947
C21	H33	1.095431
C21	H34	1.096841
C21	C22	1.509546
C22	H36	1.090771
C22	H35	1.090219
C22	H37	1.090579

Solvation input


CPCM Dielectric	-0.02678978Eh
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	-1819.68869685	Eh
Nuclear Repulsion	1923.84604868	Eh
Electronic Energy	-3743.53474553	Eh
One Electron Energy	-6318.34471350	Eh
Two Electron Energy	2574.80996797	Eh
Potential Energy	-3634.20372113	Eh
Kinetic Energy	1814.51502428	Eh
Virial Ratio	2.00285127
Dispersion correction	-0.015995778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.94064	-47.08064	0.86000
y	10.65057	-10.42534	0.22523
z	-2.87005	2.61398	-0.25607
μ [Debye]			2.35154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68869685	Eh
Final Single Point Energy	-1819.70469263
CPCM Dielectric	-0.02678978	Eh
Nuclear Repulsion	1923.84604868	Eh
Dispersion correction	-0.015995778	Eh

Report data

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