pyrifenox_E_CONF71_octanol

Title:	pyrifenox_E_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213006
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_CONF71_octanol
Cl	-0.857827	-1.823083	-2.282063
Cl	-4.417139	-2.199317	1.699224
O	3.112363	-0.299905	-0.047183
N	1.929309	-0.812274	0.373590
N	3.090064	3.751473	-0.671871
C	1.019515	0.681184	-1.364195
C	0.933073	-0.359491	-0.274939
C	-0.384988	-0.839009	0.195738
C	1.439264	2.015599	-0.803603
C	-1.293490	-1.480500	-0.643074
C	-0.756076	-0.653625	1.525459
C	0.615389	2.735357	0.053612
C	2.668493	2.579762	-1.126651
C	-2.534157	-1.902965	-0.195956
C	-1.987959	-1.067629	2.002195
C	-2.869821	-1.683589	1.130014
C	1.047985	3.957739	0.541957
C	2.292893	4.423285	0.149826
C	4.169395	-0.775131	0.764913
H	1.723626	0.363377	-2.135916
H	0.049455	0.787767	-1.848889
H	-0.067424	-0.163884	2.200916
H	-0.358443	2.352071	0.335991
H	3.341795	2.052853	-1.795214
H	-3.218352	-2.403954	-0.866659
H	-2.252197	-0.906817	3.038018
H	0.430476	4.542984	1.209631
H	2.659302	5.377839	0.510800
H	4.259756	-1.862841	0.719456
H	4.048072	-0.468126	1.806212
H	5.079526	-0.327661	0.369834

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	1.730159
Cl2	C16	1.727475
O3	C19	1.415152
O3	N4	1.356167
N4	C7	1.272041
N5	C18	1.327403
N5	C13	1.325690
C6	C7	1.508958
C6	C9	1.507022
C6	H20	1.091937
C6	H21	1.089635
C7	C8	1.479446
C8	C10	1.393015
C8	C11	1.392922
C9	C13	1.390555
C9	C12	1.389834
C10	C14	1.384791
C11	C15	1.384273
C11	H22	1.081818
C12	C17	1.385582
C12	H23	1.083972
C13	H24	1.085332
C14	C16	1.385277
C14	H25	1.081182
C15	C16	1.384842
C15	H26	1.081023
C17	C18	1.385747
C17	H27	1.081489
C18	H28	1.084311
C19	H29	1.092403
C19	H30	1.092371
C19	H31	1.088419

Solvation input


CPCM Dielectric	-0.01869708Eh
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	-1645.86317224	Eh
Nuclear Repulsion	1591.20840197	Eh
Electronic Energy	-3237.07157421	Eh
One Electron Energy	-5417.96196592	Eh
Two Electron Energy	2180.89039171	Eh
Potential Energy	-3287.31278673	Eh
Kinetic Energy	1641.44961449	Eh
Virial Ratio	2.00268882
Dispersion correction	-0.015158533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84197	-22.40936	-0.56739
y	14.32696	-14.24742	0.07954
z	4.06244	-3.43143	0.63102
μ [Debye]			2.16640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86317224	Eh
Final Single Point Energy	-1645.87833077
CPCM Dielectric	-0.01869708	Eh
Nuclear Repulsion	1591.20840197	Eh
Dispersion correction	-0.015158533	Eh

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