etobenzanid_CONF20_octanol

Title:	etobenzanid_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379500
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_CONF20_octanol
Cl	-3.061820	-1.594412	-1.188711
Cl	-6.065002	-0.844330	-1.238227
O	4.811442	-1.510894	0.277157
O	6.381263	0.217017	0.328765
O	-0.358930	1.913362	1.502958
N	-1.323400	0.299945	0.229644
C	1.054982	0.211849	0.681671
C	3.626723	-0.894785	0.450604
C	-2.658667	0.686068	0.236304
C	1.261961	-0.989032	-0.002372
C	2.164721	0.830574	1.253140
C	-0.260263	0.890438	0.847825
C	2.523732	-1.533674	-0.117603
C	3.437510	0.300004	1.143150
C	-3.590229	-0.143818	-0.411700
C	-3.135542	1.849862	0.843504
C	5.979823	-0.981200	0.876750
C	-4.939368	0.184760	-0.436640
C	-4.484330	2.157547	0.810530
C	-5.399314	1.336471	0.177960
C	6.906252	0.136513	-0.991516
C	7.409270	1.502713	-1.389429
H	0.452201	-1.543017	-0.459071
H	2.041484	1.760741	1.790813
H	2.663284	-2.466583	-0.648928
H	4.258774	0.838377	1.593178
H	-1.130243	-0.536314	-0.297777
H	-2.455791	2.518549	1.341858
H	5.819798	-0.816816	1.946105
H	6.728764	-1.768487	0.742117
H	-4.826823	3.064120	1.290998
H	-6.451447	1.583350	0.158170
H	7.721010	-0.597437	-1.023324
H	6.138540	-0.198643	-1.696449
H	8.212202	1.843399	-0.734562
H	6.608593	2.243419	-1.368083
H	7.799791	1.467181	-2.406574

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	1.728348
Cl2	C18	1.722968
O3	C17	1.416051
O3	C8	1.346564
O4	C21	1.423108
O4	C17	1.377376
O5	C12	1.218732
N6	C9	1.389990
N6	H27	1.007379
N6	C12	1.364218
C7	C10	1.397451
C7	C12	1.489282
C7	C11	1.393168
C8	C13	1.395574
C8	C14	1.393895
C9	C16	1.396609
C9	C15	1.405855
C10	H23	1.082213
C10	C13	1.379123
C11	H24	1.081430
C11	C14	1.383327
C13	H25	1.082636
C14	H26	1.080206
C15	C18	1.388799
C16	C19	1.383830
C16	H28	1.075900
C17	H30	1.094924
C17	H29	1.093687
C18	C20	1.384096
C19	C20	1.382572
C19	H31	1.081677
C20	H32	1.080891
C21	C22	1.509260
C21	H34	1.094825
C21	H33	1.097053
C22	H37	1.090116
C22	H36	1.090956
C22	H35	1.090696

Solvation input


CPCM Dielectric	-0.02401448Eh
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	-1819.69242751	Eh
Nuclear Repulsion	1914.09800523	Eh
Electronic Energy	-3733.79043274	Eh
One Electron Energy	-6299.33154501	Eh
Two Electron Energy	2565.54111227	Eh
Potential Energy	-3634.20818886	Eh
Kinetic Energy	1814.51576135	Eh
Virial Ratio	2.00285292
Dispersion correction	-0.015451308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.48979	-51.96213	1.52767
y	10.16197	-10.89408	-0.73211
z	3.54277	-4.04223	-0.49946
μ [Debye]			4.48915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69242751	Eh
Final Single Point Energy	-1819.70787882
CPCM Dielectric	-0.02401448	Eh
Nuclear Repulsion	1914.09800523	Eh
Dispersion correction	-0.015451308	Eh

Report data

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