etobenzanid_CONF18_octanol

Title:	etobenzanid_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379503
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_CONF18_octanol
Cl	-2.882031	-1.779086	0.702536
Cl	-5.949801	-1.360524	0.818695
O	4.784109	-1.018015	-0.690749
O	6.245811	0.307506	0.547081
O	-0.474498	2.523239	-0.915586
N	-1.340295	0.538978	-0.202048
C	1.014962	0.708644	-0.624219
C	3.594316	-0.387708	-0.657664
C	-2.706008	0.788719	-0.162776
C	2.140723	1.518441	-0.505724
C	1.205003	-0.665866	-0.783101
C	-0.323866	1.354457	-0.606839
C	3.419390	0.987564	-0.505764
C	2.473707	-1.206872	-0.801391
C	-3.553206	-0.251866	0.253575
C	-3.289807	2.005959	-0.517516
C	5.986210	-0.271860	-0.677680
C	-4.929027	-0.070488	0.307879
C	-4.663256	2.166363	-0.457912
C	-5.496182	1.141440	-0.047341
C	6.670462	-0.580333	1.577696
C	8.120350	-0.994761	1.440006
H	2.026320	2.588152	-0.389416
H	0.370025	-1.340314	-0.929533
H	4.254600	1.660951	-0.377110
H	2.606279	-2.272646	-0.938255
H	-1.060896	-0.364201	0.149421
H	-2.676486	2.830529	-0.837963
H	6.750090	-0.992888	-0.980980
H	5.947808	0.531637	-1.418561
H	-5.092336	3.118801	-0.738391
H	-6.567659	1.277461	-0.003175
H	6.528112	-0.031781	2.509584
H	6.022538	-1.461537	1.626571
H	8.302820	-1.591063	0.544819
H	8.404490	-1.606122	2.297504
H	8.781409	-0.127620	1.415075

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	1.727554
Cl2	C18	1.722529
O3	C8	1.346844
O3	C17	1.414908
O4	C17	1.379528
O4	C21	1.425045
O5	C12	1.218223
N6	C9	1.388915
N6	H27	1.008626
N6	C12	1.364547
C7	C11	1.396652
C7	C12	1.486552
C7	C10	1.391815
C8	C13	1.394649
C8	C14	1.395511
C9	C16	1.395828
C9	C15	1.404959
C10	H23	1.082080
C10	C13	1.384493
C11	H24	1.083287
C11	C14	1.379359
C13	H25	1.080545
C14	H26	1.082673
C15	C18	1.388787
C16	C19	1.384068
C16	H28	1.076459
C17	H30	1.093612
C17	H29	1.093337
C18	C20	1.384419
C19	C20	1.383041
C19	H31	1.081627
C20	H32	1.080979
C21	C22	1.514227
C21	H34	1.094858
C21	H33	1.090682
C22	H35	1.090977
C22	H36	1.090780
C22	H37	1.090667

Solvation input


CPCM Dielectric	-0.02454818Eh
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	-1819.69127338	Eh
Nuclear Repulsion	1913.14868581	Eh
Electronic Energy	-3732.83995920	Eh
One Electron Energy	-6297.38981330	Eh
Two Electron Energy	2564.54985410	Eh
Potential Energy	-3634.21089052	Eh
Kinetic Energy	1814.51961713	Eh
Virial Ratio	2.00285015
Dispersion correction	-0.015638955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.90964	-52.40011	1.50953
y	6.24355	-7.18397	-0.94043
z	-0.34392	0.55018	0.20625
μ [Debye]			4.55090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69127338	Eh
Final Single Point Energy	-1819.70691234
CPCM Dielectric	-0.02454818	Eh
Nuclear Repulsion	1913.14868581	Eh
Dispersion correction	-0.015638955	Eh

Report data

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