etobenzanid_CONF18_water

Title:	etobenzanid_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379457
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_CONF18_water
Cl	-2.915378	-1.803638	0.662901
Cl	-5.971155	-1.337682	0.809815
O	4.804376	-1.033414	-0.721793
O	6.250794	0.338867	0.499091
O	-0.455261	2.505663	-0.855572
N	-1.338951	0.504234	-0.218434
C	1.023633	0.676524	-0.624935
C	3.608208	-0.407451	-0.685508
C	-2.701911	0.775240	-0.162151
C	2.147237	1.488707	-0.496630
C	1.218869	-0.694065	-0.810108
C	-0.313714	1.322681	-0.589084
C	3.428091	0.964426	-0.513183
C	2.490546	-1.228574	-0.842572
C	-3.562162	-0.258037	0.245037
C	-3.269787	2.006440	-0.492149
C	6.003941	-0.279738	-0.714531
C	-4.934323	-0.055023	0.313307
C	-4.639866	2.189217	-0.417411
C	-5.485670	1.171366	-0.016493
C	6.638938	-0.519063	1.571610
C	8.081429	-0.971068	1.479663
H	2.030852	2.555380	-0.359563
H	0.387692	-1.370671	-0.964477
H	4.260728	1.639817	-0.382803
H	2.625896	-2.290786	-1.000505
H	-1.074817	-0.422149	0.082065
H	-2.648676	2.826356	-0.807126
H	6.774767	-1.004932	-0.986064
H	5.966868	0.503713	-1.475817
H	-5.054771	3.152785	-0.679094
H	-6.554186	1.323368	0.039629
H	6.491926	0.069364	2.477636
H	5.970615	-1.382391	1.640353
H	8.268703	-1.595642	0.605423
H	8.326416	-1.564907	2.360875
H	8.764053	-0.121701	1.449025

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	1.726795
Cl2	C18	1.722427
O3	C8	1.350542
O3	C17	1.416699
O4	C17	1.384372
O4	C21	1.427234
O5	C12	1.220859
N6	C9	1.390781
N6	H27	1.009085
N6	C12	1.363212
C7	C11	1.396754
C7	C12	1.485699
C7	C10	1.392332
C8	C13	1.394340
C8	C14	1.395737
C9	C16	1.395434
C9	C15	1.404811
C10	H23	1.081723
C10	C13	1.384100
C11	H24	1.082811
C11	C14	1.379825
C13	H25	1.080017
C14	H26	1.082385
C15	C18	1.388777
C16	C19	1.384236
C16	H28	1.075756
C17	H30	1.093035
C17	H29	1.092616
C18	C20	1.384479
C19	C20	1.382802
C19	H31	1.081243
C20	H32	1.080732
C21	C22	1.514445
C21	H34	1.093945
C21	H33	1.090294
C22	H35	1.090624
C22	H36	1.090504
C22	H37	1.090109

Solvation input


CPCM Dielectric	-0.02973052Eh
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	-1819.68173419	Eh
Nuclear Repulsion	1912.82873203	Eh
Electronic Energy	-3732.51046622	Eh
One Electron Energy	-6296.83837195	Eh
Two Electron Energy	2564.32790574	Eh
Potential Energy	-3634.18254985	Eh
Kinetic Energy	1814.50081567	Eh
Virial Ratio	2.00285529
Dispersion correction	-0.015637814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.94101	-52.47535	1.46566
y	6.37807	-7.43694	-1.05888
z	-0.14564	0.32724	0.18160
μ [Debye]			4.61905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68173419	Eh
Final Single Point Energy	-1819.697372
CPCM Dielectric	-0.02973052	Eh
Nuclear Repulsion	1912.82873203	Eh
Dispersion correction	-0.015637814	Eh

Report data

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