etobenzanid_CONF45_octanol

Title:	etobenzanid_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379489
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_CONF45_octanol
Cl	-2.827086	-1.901899	0.238832
Cl	-5.915143	-1.668811	0.287966
O	4.870531	-0.334914	-0.410178
O	7.122756	-0.280664	-0.173266
O	-0.630691	2.783691	-0.190763
N	-1.389360	0.636306	-0.081149
C	0.973217	1.047340	-0.217393
C	3.632521	0.168485	-0.314710
C	-2.769732	0.796527	-0.078967
C	1.290818	-0.216568	-0.722426
C	2.012470	1.861571	0.222185
C	-0.411577	1.585703	-0.168690
C	2.598023	-0.650623	-0.773796
C	3.328913	1.433267	0.191133
C	-3.568158	-0.349957	0.073632
C	-3.413784	2.026130	-0.228187
C	5.975202	0.418266	0.080973
C	-4.953500	-0.253651	0.089388
C	-4.795772	2.100150	-0.215431
C	-5.579531	0.972444	-0.053437
C	7.485214	-1.296916	0.756499
C	6.805594	-2.629789	0.515268
H	0.524610	-0.874754	-1.113980
H	1.797740	2.848699	0.610509
H	2.831066	-1.626713	-1.180129
H	4.098398	2.099291	0.557307
H	-1.068118	-0.308581	0.065086
H	-2.839277	2.927762	-0.352869
H	6.041416	1.367686	-0.459494
H	5.833918	0.616250	1.153412
H	-5.270918	3.064736	-0.332605
H	-6.658307	1.038972	-0.038998
H	8.564971	-1.411105	0.649517
H	7.297832	-0.951089	1.779930
H	6.907121	-2.942538	-0.524865
H	5.746886	-2.614292	0.770335
H	7.281330	-3.390280	1.135856

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	1.727716
Cl2	C18	1.722460
O3	C17	1.424362
O3	C8	1.339848
O4	C17	1.367487
O4	C21	1.424292
O5	C12	1.218061
N6	H27	1.008659
N6	C9	1.389641
N6	C12	1.365678
C7	C12	1.486560
C7	C10	1.397638
C7	C11	1.391491
C8	C14	1.395610
C8	C13	1.397098
C9	C15	1.405417
C9	C16	1.396063
C10	H23	1.083327
C10	C13	1.378342
C11	H24	1.082278
C11	C14	1.384713
C13	H25	1.082667
C14	H26	1.081563
C15	C18	1.388775
C16	C19	1.384028
C16	H28	1.076357
C17	H29	1.094480
C17	H30	1.099675
C18	C20	1.384060
C19	C20	1.382838
C19	H31	1.081628
C20	H32	1.080922
C21	H33	1.091036
C21	H34	1.096412
C21	C22	1.515462
C22	H35	1.090870
C22	H36	1.089111
C22	H37	1.090780

Solvation input


CPCM Dielectric	-0.02665754Eh
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	-1819.68933925	Eh
Nuclear Repulsion	1905.26703211	Eh
Electronic Energy	-3724.95637135	Eh
One Electron Energy	-6281.34804115	Eh
Two Electron Energy	2556.39166980	Eh
Potential Energy	-3634.20465033	Eh
Kinetic Energy	1814.51531109	Eh
Virial Ratio	2.00285147
Dispersion correction	-0.015500587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.53609	-49.43887	1.09722
y	4.64570	-5.16075	-0.51505
z	1.90735	-1.09332	0.81403
μ [Debye]			3.71120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68933925	Eh
Final Single Point Energy	-1819.70483983
CPCM Dielectric	-0.02665754	Eh
Nuclear Repulsion	1905.26703211	Eh
Dispersion correction	-0.015500587	Eh

Report data

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