pyrifenox_E_CONF48_octanol

Title:	pyrifenox_E_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213030
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_CONF48_octanol
Cl	-0.092499	-2.323199	-2.047302
Cl	-4.562493	-1.769765	0.855159
O	3.280965	-0.349099	0.705152
N	2.014629	-0.803585	0.886061
N	0.053084	3.780391	-0.220198
C	1.548502	0.468833	-1.185421
C	1.210129	-0.435120	-0.026012
C	-0.204163	-0.813041	0.193178
C	1.461364	1.903277	-0.731364
C	-0.908936	-1.625822	-0.690316
C	-0.884863	-0.322092	1.303747
C	2.579064	2.635530	-0.349871
C	0.224665	2.538173	-0.649314
C	-2.246228	-1.930407	-0.499995
C	-2.221499	-0.609832	1.522296
C	-2.890646	-1.407842	0.609784
C	2.412336	3.938973	0.090786
C	1.130618	4.463106	0.146609
C	4.122977	-0.826416	1.737554
H	2.542722	0.249254	-1.574560
H	0.842591	0.303362	-1.999295
H	-0.359839	0.310340	2.007048
H	3.567900	2.199067	-0.405034
H	-0.673389	2.011880	-0.958987
H	-2.770320	-2.568234	-1.197956
H	-2.728921	-0.209799	2.388775
H	3.260230	4.541375	0.387183
H	0.968469	5.476750	0.495754
H	3.797340	-0.476651	2.719839
H	5.113180	-0.425140	1.530008
H	4.177311	-1.917398	1.745214

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	1.730409
Cl2	C16	1.728083
O3	C19	1.415157
O3	N4	1.357532
N4	C7	1.270773
N5	C18	1.327301
N5	C13	1.325400
C6	C7	1.508594
C6	C9	1.507113
C6	H20	1.090008
C6	H21	1.089992
C7	C8	1.480233
C8	C10	1.392077
C8	C11	1.392030
C9	C13	1.392569
C9	C12	1.389599
C10	C14	1.384682
C11	C15	1.384613
C11	H22	1.081782
C12	C17	1.385980
C12	H23	1.082284
C13	H24	1.085994
C14	C16	1.385626
C14	H25	1.081039
C15	C16	1.384650
C15	H26	1.080874
C17	C18	1.385869
C17	H27	1.081510
C18	H28	1.084283
C19	H29	1.092364
C19	H31	1.092361
C19	H30	1.088393

Solvation input


CPCM Dielectric	-0.01803720Eh
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	-1645.86329737	Eh
Nuclear Repulsion	1601.57647777	Eh
Electronic Energy	-3247.43977514	Eh
One Electron Energy	-5438.93621966	Eh
Two Electron Energy	2191.49644453	Eh
Potential Energy	-3287.31426903	Eh
Kinetic Energy	1641.45097166	Eh
Virial Ratio	2.00268806
Dispersion correction	-0.015464883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.99638	-21.45695	1.53943
y	14.51783	-14.40562	0.11221
z	6.39962	-6.14003	0.25959
μ [Debye]			3.97839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86329737	Eh
Final Single Point Energy	-1645.87876225
CPCM Dielectric	-0.0180372	Eh
Nuclear Repulsion	1601.57647777	Eh
Dispersion correction	-0.015464883	Eh

Report data

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