pyrifenox_E_CONF31_octanol

Title:	pyrifenox_E_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213045
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_CONF31_octanol
Cl	0.055103	-1.176420	2.867324
Cl	-4.564027	-1.523622	0.170463
O	3.369547	-0.951982	-0.558462
N	2.069119	-1.331023	-0.448869
N	2.025657	3.222437	-2.181232
C	1.771941	0.837668	0.722520
C	1.338627	-0.496227	0.169144
C	-0.108551	-0.813326	0.191405
C	1.410576	1.916084	-0.265568
C	-0.804027	-1.077666	1.367505
C	-0.830955	-0.799681	-0.998079
C	0.160074	2.523161	-0.253383
C	2.301889	2.310625	-1.259093
C	-2.170803	-1.301844	1.376934
C	-2.197327	-1.021851	-1.021704
C	-2.854761	-1.262487	0.172653
C	-0.139982	3.475318	-1.213796
C	0.825177	3.788084	-2.157800
C	4.114603	-1.958770	-1.216338
H	1.260195	1.027409	1.666622
H	2.841243	0.846604	0.929375
H	-0.314393	-0.598178	-1.926780
H	-0.570463	2.261623	0.502886
H	3.290518	1.864924	-1.305525
H	-2.688776	-1.509371	2.302696
H	-2.734491	-0.998190	-1.959146
H	-1.101783	3.969374	-1.231418
H	0.620604	4.529371	-2.922079
H	5.137053	-1.590046	-1.270257
H	3.748224	-2.137311	-2.229980
H	4.106573	-2.900349	-0.662301

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	1.731275
Cl2	C16	1.729100
O3	C19	1.414755
O3	N4	1.358969
N4	C7	1.269820
N5	C18	1.327275
N5	C13	1.325913
C6	C7	1.507734
C6	C9	1.506613
C6	H20	1.090511
C6	H21	1.089163
C7	C8	1.481679
C8	C11	1.391735
C8	C10	1.391680
C9	C13	1.391831
C9	C12	1.390125
C10	C14	1.385071
C11	C15	1.384518
C11	H22	1.081631
C12	C17	1.385290
C12	H23	1.083526
C13	H24	1.085446
C14	C16	1.385511
C14	H25	1.080925
C15	C16	1.384418
C15	H26	1.080695
C17	C18	1.385820
C17	H27	1.081417
C18	H28	1.084195
C19	H31	1.092517
C19	H30	1.092511
C19	H29	1.088241

Solvation input


CPCM Dielectric	-0.01820258Eh
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	-1645.86295989	Eh
Nuclear Repulsion	1608.59829836	Eh
Electronic Energy	-3254.46125824	Eh
One Electron Energy	-5452.70758421	Eh
Two Electron Energy	2198.24632596	Eh
Potential Energy	-3287.31092104	Eh
Kinetic Energy	1641.44796116	Eh
Virial Ratio	2.00268970
Dispersion correction	-0.015700820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.90916	-19.31727	-0.40811
y	8.27109	-8.18737	0.08372
z	-11.73626	11.98628	0.25002
μ [Debye]			1.23499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86295989	Eh
Final Single Point Energy	-1645.87866071
CPCM Dielectric	-0.01820258	Eh
Nuclear Repulsion	1608.59829836	Eh
Dispersion correction	-0.015700820	Eh

Report data

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