pyrifenox_E_CONF45_water

Title:	pyrifenox_E_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434347
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF45_water
Cl	-0.007859	-2.382846	-1.959693
Cl	-4.495286	-1.374325	0.788734
O	3.474427	-0.725915	0.679887
N	2.167579	-1.065343	0.861762
N	-0.239625	3.592045	-0.665484
C	1.749609	0.426548	-1.086544
C	1.381912	-0.532749	0.013835
C	-0.061773	-0.791987	0.222283
C	1.382690	1.821963	-0.658587
C	-0.803391	-1.582136	-0.649594
C	-0.730961	-0.191127	1.283499
C	2.210826	2.577458	0.162715
C	0.167918	2.383315	-1.032898
C	-2.165385	-1.773162	-0.488538
C	-2.092018	-0.363170	1.472294
C	-2.795375	-1.151592	0.577327
C	1.800033	3.841634	0.551006
C	0.569259	4.302591	0.112255
C	4.289579	-1.395310	1.625146
H	2.808321	0.365875	-1.331207
H	1.197357	0.165862	-1.990776
H	-0.177799	0.432224	1.972803
H	3.164707	2.184145	0.491310
H	-0.506399	1.825079	-1.674316
H	-2.719529	-2.396613	-1.175750
H	-2.591572	0.116379	2.301905
H	2.419661	4.461776	1.183314
H	0.222173	5.287160	0.401857
H	5.309355	-1.072391	1.426093
H	4.234764	-2.480025	1.512941
H	4.027022	-1.126371	2.650060

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	1.729268
Cl2	C16	1.727426
O3	N4	1.362403
O3	C19	1.416360
N4	C7	1.272757
N5	C18	1.328174
N5	C13	1.327446
C6	H21	1.091135
C6	H20	1.088307
C6	C9	1.504978
C6	C7	1.505419
C7	C8	1.481513
C8	C10	1.390864
C8	C11	1.391052
C9	C12	1.389647
C9	C13	1.389567
C10	C14	1.384723
C11	C15	1.384817
C11	H22	1.081524
C12	C17	1.384797
C12	H23	1.082848
C13	H24	1.085241
C14	C16	1.385390
C14	H25	1.080753
C15	H26	1.080637
C15	C16	1.384661
C17	C18	1.385564
C17	H27	1.080892
C18	H28	1.083381
C19	H29	1.088045
C19	H30	1.091880
C19	H31	1.091656

Solvation input


CPCM Dielectric	-0.02099635Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85661566	Eh
Nuclear Repulsion	1611.05433691	Eh
Electronic Energy	-3256.91095257	Eh
One Electron Energy	-5457.93604737	Eh
Two Electron Energy	2201.02509480	Eh
Potential Energy	-3287.31552625	Eh
Kinetic Energy	1641.45891059	Eh
Virial Ratio	2.00267914
Dispersion correction	-0.015745343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.43792	-20.89612	1.54180
y	12.63950	-12.41320	0.22631
z	6.90118	-6.22225	0.67893
μ [Debye]			4.32054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85661566	Eh
Final Single Point Energy	-1645.87236101
CPCM Dielectric	-0.02099635	Eh
Nuclear Repulsion	1611.05433691	Eh
Dispersion correction	-0.015745343	Eh

Report data

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