etobenzanid_CONF36_octanol

Title:	etobenzanid_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379491
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_CONF36_octanol
Cl	-3.872932	-1.391740	-0.797608
Cl	-4.445298	1.409890	-2.069298
O	4.031724	-0.302299	-1.321276
O	5.365291	0.806285	0.239675
O	-0.464139	-2.925822	2.291215
N	-1.729340	-1.416584	1.217588
C	0.659874	-1.550890	0.733377
C	2.979462	-0.726619	-0.592064
C	-1.944763	-0.164312	0.629064
C	0.619796	-1.212213	-0.619367
C	1.880678	-1.504781	1.395283
C	-0.534329	-2.016433	1.481270
C	1.765383	-0.813124	-1.276711
C	3.033266	-1.079391	0.755373
C	-2.952102	-0.018512	-0.326917
C	-1.194961	0.948119	0.995170
C	5.305550	-0.181388	-0.719601
C	-3.194400	1.225265	-0.900628
C	-1.422860	2.173473	0.395586
C	-2.424678	2.321862	-0.549625
C	5.247868	2.136795	-0.247948
C	5.491697	3.088085	0.898019
H	-0.303953	-1.276773	-1.180156
H	1.939352	-1.776523	2.441492
H	1.727807	-0.561920	-2.329331
H	3.948342	-1.028025	1.327029
H	-2.532282	-1.868955	1.638087
H	-0.432700	0.850224	1.756398
H	5.597202	-1.120314	-0.240067
H	5.980027	0.016716	-1.559295
H	-0.826777	3.029717	0.680132
H	-2.612858	3.283950	-1.005948
H	5.976712	2.306092	-1.050412
H	4.252831	2.310832	-0.670649
H	6.489151	2.961932	1.320940
H	4.758862	2.949834	1.694226
H	5.406475	4.115941	0.544749

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	1.719079
Cl2	C18	1.721808
O3	C17	1.413954
O3	C8	1.348723
O4	C21	1.421908
O4	C17	1.378143
O5	C12	1.219806
N6	C12	1.362864
N6	H27	1.013003
N6	C9	1.400340
C7	C12	1.483979
C7	C10	1.395072
C7	C11	1.389463
C8	C13	1.396500
C8	C14	1.393890
C9	C15	1.396384
C9	C16	1.390590
C10	H23	1.082573
C10	C13	1.379762
C11	C14	1.385244
C11	H24	1.082515
C13	H25	1.082832
C14	H26	1.080182
C15	C18	1.390983
C16	C19	1.383088
C16	H28	1.081709
C17	H30	1.095103
C17	H29	1.093890
C18	C20	1.384991
C19	H31	1.081404
C19	C20	1.385310
C20	H32	1.081321
C21	H34	1.095018
C21	H33	1.097189
C21	C22	1.509187
C22	H37	1.090207
C22	H35	1.090730
C22	H36	1.090920

Solvation input


CPCM Dielectric	-0.02960503Eh
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	-1819.68754737	Eh
Nuclear Repulsion	2004.53758679	Eh
Electronic Energy	-3824.22513417	Eh
One Electron Energy	-6479.90830228	Eh
Two Electron Energy	2655.68316812	Eh
Potential Energy	-3634.22298472	Eh
Kinetic Energy	1814.53543734	Eh
Virial Ratio	2.00283935
Dispersion correction	-0.018016114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.43484	-46.11046	1.32438
y	13.65409	-11.26023	2.39386
z	8.28274	-8.90697	-0.62422
μ [Debye]			7.13254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68754737	Eh
Final Single Point Energy	-1819.70556349
CPCM Dielectric	-0.02960503	Eh
Nuclear Repulsion	2004.53758679	Eh
Dispersion correction	-0.018016114	Eh

Report data

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