etobenzanid_CONF2_water

Title:	etobenzanid_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379455
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_CONF2_water
Cl	-2.670302	-1.589504	-1.143624
Cl	-5.697738	-1.084501	-1.522261
O	4.967719	-0.867706	0.981475
O	5.618468	-1.010570	-1.264323
O	-0.520777	2.118767	1.785088
N	-1.256857	0.422790	0.451867
C	1.071344	0.548074	1.025006
C	3.690679	-0.435829	0.925147
C	-2.610769	0.705121	0.309269
C	1.504840	-0.227254	-0.047037
C	1.980783	0.835966	2.044394
C	-0.297266	1.114997	1.126740
C	2.801002	-0.711834	-0.111319
C	3.267546	0.344153	2.003365
C	-3.395200	-0.192244	-0.434242
C	-3.239672	1.823107	0.859132
C	5.486889	-1.675525	-0.059891
C	-4.754590	0.030158	-0.609700
C	-4.595679	2.027510	0.671595
C	-5.367621	1.141716	-0.057794
C	6.732209	-0.132455	-1.391802
C	6.512577	1.241747	-0.792394
H	0.851488	-0.445825	-0.882585
H	1.677314	1.438448	2.890035
H	3.088552	-1.288011	-0.978287
H	3.957623	0.559665	2.808921
H	-0.949559	-0.436580	0.021489
H	-2.677789	2.536365	1.436144
H	6.450729	-2.022967	0.322965
H	4.834456	-2.536001	-0.230083
H	-5.059048	2.901655	1.107712
H	-6.426079	1.308442	-0.198490
H	7.625831	-0.599059	-0.961752
H	6.902615	-0.039495	-2.465216
H	5.574607	1.679092	-1.136566
H	7.319946	1.901963	-1.112062
H	6.511660	1.230855	0.296596

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	1.726568
Cl2	C18	1.721848
O3	C17	1.416528
O3	C8	1.349267
O4	C21	1.423993
O4	C17	1.382076
O5	C12	1.221038
N6	C9	1.390368
N6	H27	1.009046
N6	C12	1.362138
C7	C10	1.392239
C7	C12	1.484872
C7	C11	1.396106
C8	C13	1.393544
C8	C14	1.396412
C9	C16	1.395622
C9	C15	1.404779
C10	H23	1.082951
C10	C13	1.385275
C11	H24	1.081752
C11	C14	1.378159
C13	H25	1.079953
C14	H26	1.082392
C15	C18	1.388593
C16	C19	1.384090
C16	H28	1.075822
C17	H29	1.093747
C17	H30	1.093185
C18	C20	1.384185
C19	H31	1.081221
C19	C20	1.382944
C20	H32	1.080706
C21	H34	1.090824
C21	C22	1.515242
C21	H33	1.096003
C22	H37	1.089045
C22	H35	1.090648
C22	H36	1.090833

Solvation input


CPCM Dielectric	-0.03010738Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68173313	Eh
Nuclear Repulsion	1935.27561925	Eh
Electronic Energy	-3754.95735237	Eh
One Electron Energy	-6341.75614372	Eh
Two Electron Energy	2586.79879135	Eh
Potential Energy	-3634.20349297	Eh
Kinetic Energy	1814.52175984	Eh
Virial Ratio	2.00284371
Dispersion correction	-0.016388026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.86148	-47.34308	1.51840
y	9.45046	-10.31872	-0.86826
z	4.38548	-4.95275	-0.56726
μ [Debye]			4.67386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68173313	Eh
Final Single Point Energy	-1819.69812115
CPCM Dielectric	-0.03010738	Eh
Nuclear Repulsion	1935.27561925	Eh
Dispersion correction	-0.016388026	Eh

Report data

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