fenhexamid_CONF17_octanol

Title:	fenhexamid_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437612
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_CONF17_octanol
Cl	1.058473	-1.266265	-1.222612
Cl	4.079375	-0.497617	-1.392433
O	-1.062608	1.260778	-0.803207
O	4.932278	1.378022	0.775655
N	-0.454324	0.054174	0.987190
C	-2.824200	0.096088	0.394737
C	-3.735023	0.622528	-0.725480
C	-2.898968	-1.445035	0.419224
C	-5.167487	0.105645	-0.620343
C	-4.328986	-1.966218	0.525327
C	-5.213931	-1.416323	-0.585342
C	-3.241369	0.694996	1.746048
C	-1.383170	0.531486	0.118277
C	0.910008	0.383913	0.899450
C	1.722029	-0.162066	-0.090844
C	1.485528	1.246314	1.823141
C	3.072984	0.164731	-0.156755
C	2.828644	1.559132	1.777602
C	3.641235	1.028828	0.781317
H	-3.329395	0.312963	-1.693127
H	-3.735590	1.715264	-0.724504
H	-2.310568	-1.850316	1.246595
H	-2.447116	-1.833876	-0.499918
H	-5.741153	0.480264	-1.471705
H	-5.656977	0.509189	0.271130
H	-4.751594	-1.702424	1.499732
H	-4.311021	-3.058390	0.489289
H	-6.242611	-1.762278	-0.455047
H	-4.873125	-1.812164	-1.548483
H	-2.666677	0.285615	2.578433
H	-3.108735	1.778559	1.752379
H	-4.289908	0.498162	1.963421
H	-0.749571	-0.484915	1.785706
H	0.861441	1.677275	2.595008
H	3.261366	2.229192	2.508839
H	5.425478	0.941144	0.069295

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	1.714777
Cl2	C17	1.725812
O3	C13	1.218097
O4	H36	0.965947
O4	C19	1.337446
N5	C13	1.358525
N5	C14	1.406353
N5	H33	1.007678
C6	C8	1.543130
C6	C12	1.535826
C6	C7	1.536758
C6	C13	1.530545
C7	H20	1.093940
C7	H21	1.092737
C7	C9	1.526491
C8	H23	1.095532
C8	C10	1.525726
C8	H22	1.093165
C9	C11	1.523079
C9	H25	1.094154
C9	H24	1.092817
C10	H27	1.092914
C10	H26	1.094372
C10	C11	1.522858
C11	H28	1.093089
C11	H29	1.095664
C12	H30	1.091205
C12	H31	1.091669
C12	H32	1.088774
C14	C15	1.392176
C14	C16	1.388583
C15	C17	1.391481
C16	C18	1.379815
C16	H34	1.082123
C17	C19	1.396264
C18	H35	1.082098
C18	C19	1.390723

Solvation input


CPCM Dielectric	-0.02898795Eh
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	-1669.47963462	Eh
Nuclear Repulsion	1737.38766724	Eh
Electronic Energy	-3406.86730185	Eh
One Electron Energy	-5743.73150274	Eh
Two Electron Energy	2336.86420089	Eh
Potential Energy	-3334.28742945	Eh
Kinetic Energy	1664.80779483	Eh
Virial Ratio	2.00280623
Dispersion correction	-0.018466885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.22615	48.84783	-0.37832
y	0.64803	-1.50082	-0.85279
z	12.93868	-10.86706	2.07162
μ [Debye]			5.77497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.47963462	Eh
Final Single Point Energy	-1669.4981015
CPCM Dielectric	-0.02898795	Eh
Nuclear Repulsion	1737.38766724	Eh
Dispersion correction	-0.018466885	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License