etobenzanid_CONF21_octanol

Title:	etobenzanid_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379499
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_CONF21_octanol
Cl	-2.645668	-1.885517	0.261553
Cl	-5.734778	-1.801880	0.070467
O	5.086395	0.476027	0.569568
O	5.432503	-1.719281	-0.123084
O	-0.673135	2.887997	-0.111819
N	-1.302523	0.704655	-0.067257
C	1.036774	1.283685	0.148236
C	3.759071	0.659941	0.441834
C	-2.686724	0.798966	-0.160302
C	2.023049	2.254891	-0.042992
C	1.448790	0.000314	0.500147
C	-0.380574	1.708763	-0.015515
C	3.359421	1.952351	0.097630
C	2.789390	-0.321713	0.638269
C	-3.441316	-0.378413	-0.021113
C	-3.375910	1.991301	-0.391422
C	5.603276	-0.801545	0.892199
C	-4.827408	-0.348885	-0.108312
C	-4.757351	1.999807	-0.472655
C	-5.498128	0.840525	-0.333770
C	6.264792	-1.543720	-1.267194
C	7.669445	-2.069224	-1.058525
H	1.743048	3.265318	-0.308475
H	0.741096	-0.796782	0.692004
H	4.109191	2.718525	-0.055667
H	3.044456	-1.337794	0.902967
H	-0.940195	-0.236262	-0.037977
H	-2.837672	2.915270	-0.511956
H	6.654010	-0.610118	1.126934
H	5.112972	-1.203867	1.782870
H	-5.265839	2.937530	-0.652719
H	-6.576978	0.856058	-0.399909
H	5.776170	-2.096114	-2.071118
H	6.290447	-0.493585	-1.575648
H	7.662950	-3.123772	-0.779416
H	8.214191	-1.514588	-0.292869
H	8.232618	-1.973749	-1.988020

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	1.727518
Cl2	C18	1.722346
O3	C17	1.415432
O3	C8	1.346079
O4	C17	1.379204
O4	C21	1.425663
O5	C12	1.218794
N6	H27	1.008694
N6	C9	1.390527
N6	C12	1.364148
C7	C12	1.488752
C7	C11	1.393068
C7	C10	1.397336
C8	C14	1.393740
C8	C13	1.395894
C9	C15	1.405348
C9	C16	1.396444
C10	H23	1.081594
C10	C13	1.377387
C11	H24	1.083052
C11	C14	1.385636
C13	H25	1.082902
C14	H26	1.080530
C15	C18	1.389146
C16	C19	1.383853
C16	H28	1.076080
C17	H29	1.093520
C17	H30	1.093415
C18	C20	1.383977
C19	C20	1.382742
C19	H31	1.081808
C20	H32	1.080987
C21	C22	1.514182
C21	H33	1.090956
C21	H34	1.094799
C22	H35	1.090878
C22	H37	1.090981
C22	H36	1.091145

Solvation input


CPCM Dielectric	-0.02469650Eh
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	-1819.69093671	Eh
Nuclear Repulsion	1918.48798698	Eh
Electronic Energy	-3738.17892369	Eh
One Electron Energy	-6308.07247316	Eh
Two Electron Energy	2569.89354948	Eh
Potential Energy	-3634.20039224	Eh
Kinetic Energy	1814.50945553	Eh
Virial Ratio	2.00285558
Dispersion correction	-0.015595730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.00857	-49.36014	1.64843
y	4.28714	-5.19812	-0.91098
z	-4.28932	4.19683	-0.09250
μ [Debye]			4.79300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69093671	Eh
Final Single Point Energy	-1819.70653244
CPCM Dielectric	-0.0246965	Eh
Nuclear Repulsion	1918.48798698	Eh
Dispersion correction	-0.015595730	Eh

Report data

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