pyrifenox_E_CONF59_octanol

Title:	pyrifenox_E_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213018
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_CONF59_octanol
Cl	-0.350569	-1.014735	2.883939
Cl	-4.522739	-2.353133	-0.195515
O	3.206197	-0.420718	-0.246101
N	1.973817	-0.989071	-0.294137
N	0.402571	3.474408	-1.817443
C	1.310168	1.058381	0.918138
C	1.081561	-0.292672	0.284602
C	-0.294049	-0.828653	0.185234
C	1.464703	2.110388	-0.150736
C	-1.052126	-1.150014	1.308379
C	-0.879591	-1.013449	-1.064515
C	2.696783	2.655022	-0.488966
C	0.351848	2.567692	-0.851916
C	-2.350387	-1.620292	1.207012
C	-2.175762	-1.481768	-1.197502
C	-2.900916	-1.775425	-0.054900
C	2.760732	3.611784	-1.489514
C	1.588869	3.983120	-2.128689
C	4.142139	-1.225095	-0.938344
H	0.463062	1.313918	1.553795
H	2.192465	1.037943	1.559675
H	-0.310665	-0.773639	-1.953013
H	3.594973	2.345107	0.029370
H	-0.634694	2.180846	-0.612361
H	-2.915912	-1.870045	2.093940
H	-2.610029	-1.609949	-2.179184
H	3.702780	4.061706	-1.772526
H	1.606494	4.726763	-2.917550
H	3.882983	-1.329345	-1.994383
H	4.234272	-2.217650	-0.491747
H	5.099261	-0.712597	-0.859740

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	1.729992
Cl2	C16	1.727376
O3	C19	1.414995
O3	N4	1.357974
N4	C7	1.271232
N5	C18	1.327767
N5	C13	1.325500
C6	C7	1.509627
C6	C9	1.507677
C6	H21	1.091071
C6	H20	1.089471
C7	C8	1.479680
C8	C10	1.392626
C8	C11	1.392437
C9	C13	1.392561
C9	C12	1.388901
C10	C14	1.384528
C11	C15	1.384582
C11	H22	1.081949
C12	C17	1.385850
C12	H23	1.082342
C13	H24	1.086417
C14	C16	1.385486
C14	H25	1.081127
C15	C16	1.384782
C15	H26	1.081072
C17	C18	1.385532
C17	H27	1.081656
C18	H28	1.084259
C19	H29	1.092359
C19	H30	1.092292
C19	H31	1.088538

Solvation input


CPCM Dielectric	-0.01824615Eh
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	-1645.86342262	Eh
Nuclear Repulsion	1595.58700991	Eh
Electronic Energy	-3241.45043253	Eh
One Electron Energy	-5426.94070259	Eh
Two Electron Energy	2185.49027005	Eh
Potential Energy	-3287.31104344	Eh
Kinetic Energy	1641.44762082	Eh
Virial Ratio	2.00269019
Dispersion correction	-0.015292981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.79663	-22.33988	1.45675
y	11.37994	-11.33587	0.04407
z	-10.71865	10.76063	0.04198
μ [Debye]			3.70599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86342262	Eh
Final Single Point Energy	-1645.8787156
CPCM Dielectric	-0.01824615	Eh
Nuclear Repulsion	1595.58700991	Eh
Dispersion correction	-0.015292981	Eh

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