etobenzanid_CONF13_octanol

Title:	etobenzanid_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379506
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_CONF13_octanol
Cl	-3.096498	-1.915378	0.034585
Cl	-6.134369	-1.333165	-0.145011
O	4.740639	-1.233418	0.234304
O	6.375241	0.426200	0.209266
O	-0.372878	2.504360	0.107047
N	-1.371385	0.455508	0.048100
C	1.022762	0.598044	0.142236
C	3.566476	-0.573175	0.235011
C	-2.719892	0.772948	-0.057346
C	2.098372	1.264392	0.721458
C	1.245750	-0.666763	-0.404830
C	-0.292131	1.288949	0.094703
C	3.358549	0.694152	0.779883
C	2.498791	-1.242896	-0.363912
C	-3.648540	-0.281332	-0.063233
C	-3.209523	2.076229	-0.161507
C	5.873208	-0.674615	0.871464
C	-5.011293	-0.027352	-0.152080
C	-4.570639	2.307845	-0.255120
C	-5.484792	1.270180	-0.246019
C	7.044474	0.165196	-1.020886
C	8.427852	-0.420236	-0.834992
H	1.958548	2.250204	1.145343
H	0.452297	-1.213821	-0.899665
H	4.154909	1.258972	1.242727
H	2.660346	-2.219808	-0.801769
H	-1.167240	-0.524946	0.169791
H	-2.533229	2.913385	-0.164915
H	5.626146	-0.358022	1.888657
H	6.583105	-1.504333	0.925256
H	-4.924484	3.327031	-0.332853
H	-6.546473	1.462001	-0.313322
H	6.439502	-0.480183	-1.666124
H	7.115489	1.132337	-1.519979
H	8.407694	-1.414278	-0.386079
H	9.052872	0.223955	-0.215217
H	8.911243	-0.517313	-1.808008

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	1.727549
Cl2	C18	1.722352
O3	C17	1.414548
O3	C8	1.347063
O4	C21	1.424524
O4	C17	1.379252
O5	C12	1.218153
N6	C9	1.389373
N6	H27	1.008848
N6	C12	1.364399
C7	C11	1.395973
C7	C12	1.486120
C7	C10	1.391566
C8	C14	1.395416
C8	C13	1.395076
C9	C16	1.396112
C9	C15	1.404966
C10	H23	1.082153
C10	C13	1.384425
C11	H24	1.083375
C11	C14	1.379752
C13	H25	1.080479
C14	H26	1.082671
C15	C18	1.389063
C16	H28	1.076204
C16	C19	1.383852
C17	H30	1.093288
C17	H29	1.093596
C18	C20	1.384419
C19	H31	1.081660
C19	C20	1.382934
C20	H32	1.080968
C21	C22	1.513612
C21	H34	1.090641
C21	H33	1.094914
C22	H36	1.090758
C22	H35	1.090894
C22	H37	1.090803

Solvation input


CPCM Dielectric	-0.02476762Eh
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	-1819.69138386	Eh
Nuclear Repulsion	1911.14028035	Eh
Electronic Energy	-3730.83166420	Eh
One Electron Energy	-6293.39671698	Eh
Two Electron Energy	2562.56505278	Eh
Potential Energy	-3634.21392441	Eh
Kinetic Energy	1814.52254055	Eh
Virial Ratio	2.00284860
Dispersion correction	-0.015653642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.06198	-54.58294	1.47904
y	8.40715	-9.33834	-0.93119
z	-2.21605	2.15978	-0.05628
μ [Debye]			4.44476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69138386	Eh
Final Single Point Energy	-1819.7070375
CPCM Dielectric	-0.02476762	Eh
Nuclear Repulsion	1911.14028035	Eh
Dispersion correction	-0.015653642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License