pyrifenox_E_CONF6_octanol

Title:	pyrifenox_E_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213017
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF6_octanol
Cl	-0.142628	-0.129911	-2.000478
Cl	-4.493979	-1.537820	0.771994
O	3.457523	-1.220282	-0.171135
N	2.129923	-1.515668	-0.146583
N	1.780792	3.298373	-1.159446
C	1.916977	0.484430	1.324148
C	1.438626	-0.724445	0.563200
C	-0.023895	-0.968739	0.576925
C	1.427046	1.712472	0.604834
C	-0.831017	-0.714969	-0.529267
C	-0.642363	-1.391572	1.749754
C	0.182132	2.271609	0.862586
C	2.179950	2.272494	-0.422312
C	-2.205915	-0.889561	-0.480617
C	-2.011347	-1.578892	1.825422
C	-2.780181	-1.323568	0.701591
C	-0.250811	3.337598	0.090820
C	0.581896	3.811246	-0.909860
C	4.140814	-2.139951	-1.000984
H	1.505234	0.453907	2.335592
H	3.001449	0.495926	1.417250
H	-0.038307	-1.583842	2.627417
H	-0.444367	1.879793	1.654938
H	3.158325	1.862748	-0.655548
H	-2.815898	-0.681945	-1.348756
H	-2.465958	-1.915297	2.746575
H	-1.216388	3.794513	0.259503
H	0.269921	4.643006	-1.531511
H	5.188049	-1.843628	-0.983257
H	3.780399	-2.102159	-2.031597
H	4.056991	-3.164254	-0.630352

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	C10	1.726451
Cl2	C16	1.728573
O3	C19	1.414683
O3	N4	1.360286
N4	C7	1.267958
N5	C18	1.327661
N5	C13	1.324810
C6	C7	1.506400
C6	C9	1.505168
C6	H20	1.092466
C6	H21	1.088522
C7	C8	1.482847
C8	C10	1.392661
C8	C11	1.391696
C9	C13	1.391229
C9	C12	1.388842
C10	C14	1.386793
C11	C15	1.383811
C11	H22	1.082656
C12	C17	1.385422
C12	H23	1.083440
C13	H24	1.086052
C14	C16	1.384110
C14	H25	1.081133
C15	C16	1.385385
C15	H26	1.080908
C17	C18	1.385317
C17	H27	1.081464
C18	H28	1.084252
C19	H31	1.092516
C19	H30	1.092470
C19	H29	1.088496

Solvation input


CPCM Dielectric	-0.02071663Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1645.86104463	Eh
Nuclear Repulsion	1647.46783103	Eh
Electronic Energy	-3293.32887566	Eh
One Electron Energy	-5530.89968954	Eh
Two Electron Energy	2237.57081389	Eh
Potential Energy	-3287.32292188	Eh
Kinetic Energy	1641.46187725	Eh
Virial Ratio	2.00268003
Dispersion correction	-0.016870294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48977	-19.66712	-0.17735
y	4.01013	-4.39626	-0.38613
z	5.29468	-3.63352	1.66116
μ [Debye]			4.35828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86104463	Eh
Final Single Point Energy	-1645.87791492
CPCM Dielectric	-0.02071663	Eh
Nuclear Repulsion	1647.46783103	Eh
Dispersion correction	-0.016870294	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License