pyrifenox_Z_CONF6_octanol

Title:	pyrifenox_Z_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212853
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_Z_CONF6_octanol
Cl	0.417766	-0.376179	-1.927029
Cl	-4.495395	0.932226	-0.247332
O	0.506171	-3.109624	-0.178214
N	1.397176	-2.396633	0.557804
N	1.619213	3.110532	0.362741
C	1.833981	-0.383408	1.754003
C	0.941978	-1.275629	0.940143
C	-0.410592	-0.763301	0.616331
C	2.172808	0.857534	0.972019
C	-0.746399	-0.312019	-0.655919
C	-1.372289	-0.676304	1.616814
C	3.231575	0.874256	0.072518
C	1.401692	2.009779	1.071113
C	-1.997588	0.214242	-0.933240
C	-2.634768	-0.166012	1.365581
C	-2.931730	0.277588	0.087559
C	3.475480	2.019815	-0.664935
C	2.636716	3.109793	-0.488286
C	1.073856	-4.303881	-0.687846
H	1.326182	-0.111767	2.683576
H	2.740333	-0.926081	2.024713
H	-1.132757	-1.018991	2.615516
H	3.858479	-0.001255	-0.048284
H	0.566812	2.044837	1.764896
H	-2.236982	0.567519	-1.926655
H	-3.369970	-0.115167	2.156477
H	4.295382	2.069559	-1.368536
H	2.795603	4.020166	-1.055623
H	0.492699	-5.159585	-0.338981
H	2.107028	-4.424242	-0.362886
H	1.048126	-4.281318	-1.778944

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	1.724853
Cl2	C16	1.727933
O3	C19	1.417124
O3	N4	1.357928
N4	C7	1.268873
N5	C13	1.326938
N5	C18	1.326484
C6	C9	1.505404
C6	C7	1.501365
C6	H20	1.093506
C6	H21	1.090528
C7	C8	1.482154
C8	C10	1.391058
C8	C11	1.390466
C9	C13	1.390003
C9	C12	1.389377
C10	C14	1.385399
C11	C15	1.384691
C11	H22	1.082689
C12	C17	1.384064
C12	H23	1.083569
C13	H24	1.086089
C14	C16	1.385159
C14	H25	1.081197
C15	C16	1.385030
C15	H26	1.081029
C17	C18	1.386644
C17	H27	1.081558
C18	H28	1.084387
C19	H29	1.091641
C19	H31	1.091635
C19	H30	1.089739

Solvation input


CPCM Dielectric	-0.02014065Eh
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	-1645.86065919	Eh
Nuclear Repulsion	1654.59778868	Eh
Electronic Energy	-3300.45844787	Eh
One Electron Energy	-5545.46702088	Eh
Two Electron Energy	2245.00857301	Eh
Potential Energy	-3287.32665068	Eh
Kinetic Energy	1641.46599149	Eh
Virial Ratio	2.00267728
Dispersion correction	-0.016729693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.25819	-16.48243	0.77576
y	-7.39068	6.23763	-1.15305
z	7.06867	-6.52493	0.54374
μ [Debye]			3.79316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86065919	Eh
Final Single Point Energy	-1645.87738888
CPCM Dielectric	-0.02014065	Eh
Nuclear Repulsion	1654.59778868	Eh
Dispersion correction	-0.016729693	Eh

Report data

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