etobenzanid_CONF34_octanol

Title:	etobenzanid_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379492
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_CONF34_octanol
Cl	-3.960234	-1.371337	-0.687970
Cl	-4.559048	1.401726	-2.003203
O	4.065941	-0.332283	-1.311898
O	5.430052	0.765590	0.230324
O	-0.454691	-2.857812	2.324891
N	-1.720982	-1.374547	1.218637
C	0.675653	-1.504630	0.754750
C	3.005607	-0.726278	-0.576467
C	-1.951631	-0.133295	0.616875
C	0.641959	-1.189190	-0.603762
C	1.893404	-1.452857	1.421931
C	-0.522193	-1.960835	1.501354
C	1.793231	-0.811919	-1.264022
C	3.051628	-1.049085	0.778699
C	-3.001107	0.002037	-0.294766
C	-1.181102	0.982787	0.925796
C	5.342635	-0.235388	-0.714366
C	-3.258694	1.233742	-0.886379
C	-1.426874	2.195810	0.308932
C	-2.466450	2.331733	-0.596328
C	5.336017	2.089725	-0.279100
C	5.570882	3.056381	0.855690
H	-0.281237	-1.257117	-1.165181
H	1.944038	-1.704546	2.473552
H	1.763449	-0.580545	-2.321379
H	3.965475	-0.992468	1.351651
H	-2.522941	-1.838179	1.628275
H	-0.389284	0.897845	1.657349
H	5.611467	-1.173941	-0.220632
H	6.021376	-0.067004	-1.557092
H	-0.814216	3.053588	0.549872
H	-2.667589	3.284180	-1.066915
H	6.080208	2.237682	-1.071615
H	4.350442	2.268728	-0.721018
H	5.502429	4.079095	0.484453
H	6.559410	2.926827	1.297992
H	4.822787	2.938378	1.640869

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	1.720666
Cl2	C18	1.722334
O3	C17	1.412933
O3	C8	1.349222
O4	C21	1.421861
O4	C17	1.379144
O5	C12	1.219564
N6	C12	1.364096
N6	H27	1.012865
N6	C9	1.398579
C7	C12	1.483366
C7	C10	1.395060
C7	C11	1.389507
C8	C13	1.396396
C8	C14	1.393843
C9	C15	1.396712
C9	C16	1.390966
C10	H23	1.082634
C10	C13	1.379748
C11	C14	1.385013
C11	H24	1.082505
C13	H25	1.082786
C14	H26	1.080091
C15	C18	1.390487
C16	C19	1.382877
C16	H28	1.081370
C17	H30	1.095093
C17	H29	1.094041
C18	C20	1.384689
C19	H31	1.081289
C19	C20	1.385167
C20	H32	1.081233
C21	H34	1.094848
C21	H33	1.097174
C21	C22	1.509084
C22	H35	1.090159
C22	H36	1.090689
C22	H37	1.090906

Solvation input


CPCM Dielectric	-0.02919360Eh
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	-1819.68763639	Eh
Nuclear Repulsion	1999.89055892	Eh
Electronic Energy	-3819.57819531	Eh
One Electron Energy	-6470.57502927	Eh
Two Electron Energy	2650.99683396	Eh
Potential Energy	-3634.22418677	Eh
Kinetic Energy	1814.53655038	Eh
Virial Ratio	2.00283879
Dispersion correction	-0.017895781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.33036	-46.94937	1.38099
y	13.41431	-11.09273	2.32158
z	7.49219	-8.19917	-0.70698
μ [Debye]			7.09736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68763639	Eh
Final Single Point Energy	-1819.70553217
CPCM Dielectric	-0.0291936	Eh
Nuclear Repulsion	1999.89055892	Eh
Dispersion correction	-0.017895781	Eh

Report data

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