fenhexamid_CONF10_octanol

Title:	fenhexamid_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437614
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
fenhexamid_CONF10_octanol
Cl	0.615485	-0.731515	-1.579979
Cl	3.608699	0.055316	-1.908808
O	-1.290459	1.467092	-0.079248
O	4.847124	1.054207	0.625109
N	-0.524281	-0.249716	1.144613
C	-2.952815	0.091029	1.005751
C	-3.936952	0.559030	-0.074730
C	-3.141770	-1.421325	1.199749
C	-3.809056	-0.218640	-1.380922
C	-2.986158	-2.216276	-0.091405
C	-3.955636	-1.718850	-1.156431
C	-3.244103	0.821101	2.323552
C	-1.529002	0.492349	0.612469
C	0.831130	0.085264	0.979441
C	1.472666	-0.082224	-0.244224
C	1.571845	0.565367	2.051721
C	2.817018	0.247320	-0.387968
C	2.911375	0.870772	1.923864
C	3.552245	0.726211	0.697766
H	-3.829789	1.630016	-0.253556
H	-4.947329	0.416488	0.323774
H	-4.156889	-1.568183	1.583989
H	-2.486984	-1.817405	1.981681
H	-2.842328	-0.011775	-1.849594
H	-4.567910	0.131207	-2.085454
H	-3.157945	-3.276518	0.110958
H	-1.958648	-2.137472	-0.460381
H	-4.980955	-1.939181	-0.839354
H	-3.797943	-2.258823	-2.093454
H	-3.141638	1.902192	2.215376
H	-4.266476	0.614476	2.644929
H	-2.575283	0.497775	3.123687
H	-0.741437	-0.973716	1.813388
H	1.081409	0.700683	3.006803
H	3.472301	1.238940	2.772797
H	5.210022	0.918783	-0.259498

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	1.714812
Cl2	C17	1.725276
O3	C13	1.218811
O4	H36	0.965694
O4	C19	1.337749
N5	C13	1.357683
N5	C14	1.405928
N5	H33	1.009254
C6	C7	1.534598
C6	C12	1.534423
C6	C8	1.536409
C6	C13	1.530677
C7	H20	1.091088
C7	H21	1.095438
C7	C9	1.525538
C8	H23	1.094094
C8	C10	1.524218
C8	H22	1.095296
C9	C11	1.523979
C9	H24	1.094079
C9	H25	1.092986
C10	H26	1.092966
C10	C11	1.523680
C10	H27	1.094591
C11	H28	1.095611
C11	H29	1.092909
C12	H30	1.091311
C12	H32	1.091822
C12	H31	1.091432
C14	C15	1.391753
C14	C16	1.388864
C15	C17	1.391598
C16	C18	1.379841
C16	H34	1.082137
C17	C19	1.395963
C18	H35	1.082069
C18	C19	1.391017

Solvation input


CPCM Dielectric	-0.02804077Eh
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	-1669.48112692	Eh
Nuclear Repulsion	1774.04892930	Eh
Electronic Energy	-3443.53005621	Eh
One Electron Energy	-5817.16518070	Eh
Two Electron Energy	2373.63512449	Eh
Potential Energy	-3334.29538311	Eh
Kinetic Energy	1664.81425620	Eh
Virial Ratio	2.00280324
Dispersion correction	-0.019521796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.52370	41.39308	-0.13062
y	-4.29161	2.90202	-1.38960
z	15.59784	-13.82867	1.76917
μ [Debye]			5.72779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.48112692	Eh
Final Single Point Energy	-1669.50064871
CPCM Dielectric	-0.02804077	Eh
Nuclear Repulsion	1774.0489293	Eh
Dispersion correction	-0.019521796	Eh

Report data

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