pyrifenox_E_CONF2_octanol

Title:	pyrifenox_E_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213055
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_CONF2_octanol
Cl	0.093481	-0.090005	-2.017849
Cl	-4.501174	-1.778398	0.137098
O	3.479229	-1.091823	0.257797
N	2.173685	-1.440247	0.094268
N	-0.348609	3.391588	0.251572
C	1.692291	0.513522	1.559706
C	1.362568	-0.689270	0.715795
C	-0.078064	-0.991094	0.534770
C	1.318031	1.754442	0.794991
C	-0.748389	-0.744996	-0.660496
C	-0.819750	-1.475413	1.608262
C	2.177169	2.314005	-0.142984
C	0.066603	2.340787	0.946200
C	-2.107930	-0.984795	-0.793541
C	-2.175735	-1.729861	1.502136
C	-2.806356	-1.479440	0.294212
C	1.758707	3.417007	-0.866831
C	0.484527	3.914055	-0.638636
C	4.309819	-1.979259	-0.466061
H	1.117310	0.462397	2.487345
H	2.745373	0.533576	1.834482
H	-0.323989	-1.665365	2.551835
H	3.160681	1.889857	-0.306218
H	-0.633207	1.938312	1.672792
H	-2.611028	-0.781948	-1.728609
H	-2.727048	-2.114688	2.348589
H	2.402275	3.882163	-1.601102
H	0.124603	4.771817	-1.195814
H	4.213405	-3.008148	-0.111277
H	5.331681	-1.643411	-0.297767
H	4.099894	-1.949581	-1.537821

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	1.726316
Cl2	C16	1.728140
O3	C19	1.414706
O3	N4	1.361097
N4	C7	1.268138
N5	C18	1.326483
N5	C13	1.326308
C6	C7	1.505859
C6	C9	1.504906
C6	H20	1.092580
C6	H21	1.088525
C7	C8	1.483000
C8	C10	1.392322
C8	C11	1.391779
C9	C13	1.390229
C9	C12	1.389614
C10	C14	1.386923
C11	C15	1.383728
C11	H22	1.082678
C12	C17	1.384080
C12	H23	1.083440
C13	H24	1.086120
C14	C16	1.384081
C14	H25	1.081021
C15	C16	1.385451
C15	H26	1.080981
C17	C18	1.386602
C17	H27	1.081528
C18	H28	1.084319
C19	H29	1.092602
C19	H31	1.092529
C19	H30	1.088723

Solvation input


CPCM Dielectric	-0.02020258Eh
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	-1645.86166304	Eh
Nuclear Repulsion	1642.03447344	Eh
Electronic Energy	-3287.89613647	Eh
One Electron Energy	-5520.24627765	Eh
Two Electron Energy	2232.35014118	Eh
Potential Energy	-3287.32151502	Eh
Kinetic Energy	1641.45985198	Eh
Virial Ratio	2.00268164
Dispersion correction	-0.016630694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97113	-20.43480	1.53633
y	4.78613	-5.18482	-0.39869
z	6.41712	-5.73287	0.68425
μ [Debye]			4.39332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86166304	Eh
Final Single Point Energy	-1645.87829373
CPCM Dielectric	-0.02020258	Eh
Nuclear Repulsion	1642.03447344	Eh
Dispersion correction	-0.016630694	Eh

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