etobenzanid_CONF16_octanol

Title:	etobenzanid_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379505
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_CONF16_octanol
Cl	-2.908339	-1.916790	-0.122518
Cl	-5.957475	-1.500283	-0.476931
O	4.819372	-0.761770	1.003750
O	6.183919	0.147093	-0.657835
O	-0.456778	2.651101	0.198738
N	-1.333661	0.548309	0.137671
C	1.030446	0.836632	0.471119
C	3.622573	-0.175766	0.804639
C	-2.693916	0.790194	-0.013947
C	1.236751	-0.419332	1.045802
C	2.145985	1.579309	0.094839
C	-0.310858	1.444019	0.265992
C	2.512611	-0.917248	1.213576
C	3.430451	1.085520	0.241508
C	-3.552313	-0.314300	-0.150895
C	-3.262032	2.065503	-0.032545
C	6.014564	-0.067424	0.693550
C	-4.920836	-0.134772	-0.307053
C	-4.628389	2.222828	-0.186014
C	-5.470808	1.135340	-0.326853
C	6.497403	-0.997835	-1.447140
C	7.943260	-1.432071	-1.318426
H	0.408769	-1.020717	1.401987
H	2.017258	2.559450	-0.345015
H	2.659708	-1.886219	1.673684
H	4.255860	1.694947	-0.096142
H	-1.061779	-0.421686	0.087888
H	-2.640137	2.937816	0.069559
H	6.025423	0.911780	1.180585
H	6.800848	-0.688635	1.131529
H	-5.043175	3.221562	-0.198178
H	-6.536715	1.266495	-0.449429
H	5.825589	-1.830161	-1.214903
H	6.290459	-0.701485	-2.476377
H	8.626341	-0.620365	-1.571558
H	8.133241	-2.255545	-2.008510
H	8.187404	-1.788110	-0.316584

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	1.727276
Cl2	C18	1.722817
O3	C17	1.416624
O3	C8	1.347358
O4	C17	1.378746
O4	C21	1.425530
O5	C12	1.217729
N6	C9	1.389888
N6	H27	1.008607
N6	C12	1.365609
C7	C12	1.486638
C7	C10	1.396520
C7	C11	1.391971
C8	C14	1.394586
C8	C13	1.396080
C9	C15	1.405527
C9	C16	1.396250
C10	H23	1.083552
C10	C13	1.379814
C11	H24	1.081997
C11	C14	1.383905
C13	H25	1.082701
C14	H26	1.080143
C15	C18	1.389054
C16	H28	1.076155
C16	C19	1.383920
C17	H30	1.093605
C17	H29	1.093692
C18	C20	1.384213
C19	H31	1.081511
C19	C20	1.382800
C20	H32	1.080918
C21	H33	1.094548
C21	C22	1.515134
C21	H34	1.090861
C22	H36	1.091063
C22	H37	1.090898
C22	H35	1.090661

Solvation input


CPCM Dielectric	-0.02446698Eh
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	-1819.69130702	Eh
Nuclear Repulsion	1914.41244052	Eh
Electronic Energy	-3734.10374754	Eh
One Electron Energy	-6299.94192069	Eh
Two Electron Energy	2565.83817315	Eh
Potential Energy	-3634.20028955	Eh
Kinetic Energy	1814.50898253	Eh
Virial Ratio	2.00285605
Dispersion correction	-0.015659801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.43915	-51.93796	1.50118
y	5.88026	-6.84381	-0.96355
z	-2.08489	2.11669	0.03180
μ [Debye]			4.53482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69130702	Eh
Final Single Point Energy	-1819.70696682
CPCM Dielectric	-0.02446698	Eh
Nuclear Repulsion	1914.41244052	Eh
Dispersion correction	-0.015659801	Eh

Report data

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