pyrifenox_E_CONF18_water

Title:	pyrifenox_E_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434362
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_CONF18_water
Cl	0.063386	0.219426	2.029400
Cl	-4.554841	-2.044841	0.584194
O	3.297544	-0.911128	-0.309260
N	2.026973	-1.273183	0.017307
N	2.468495	3.525811	-0.277163
C	1.385575	0.268405	-1.818049
C	1.141659	-0.718339	-0.708446
C	-0.263736	-1.029090	-0.362263
C	1.311611	1.659724	-1.247182
C	-0.837929	-0.669014	0.855121
C	-1.069735	-1.682179	-1.291822
C	0.097852	2.308531	-1.056202
C	2.462754	2.321407	-0.834773
C	-2.157293	-0.975559	1.154290
C	-2.386925	-2.004299	-1.018154
C	-2.914735	-1.650077	0.212860
C	0.088962	3.563275	-0.470085
C	1.297455	4.127599	-0.097338
C	4.221192	-1.538238	0.561617
H	2.351289	0.099092	-2.292228
H	0.621029	0.142141	-2.586007
H	-0.652778	-1.958839	-2.251645
H	-0.829918	1.842463	-1.365631
H	3.430519	1.851337	-0.969990
H	-2.583990	-0.688025	2.104905
H	-2.987243	-2.522608	-1.752358
H	-0.836242	4.098196	-0.307049
H	1.322137	5.107580	0.364277
H	5.207324	-1.197204	0.253225
H	4.182619	-2.626511	0.480888
H	4.057210	-1.250163	1.601856

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	1.726449
Cl2	C16	1.727332
O3	N4	1.360912
O3	C19	1.415916
N4	C7	1.272144
N5	C13	1.327234
N5	C18	1.328842
C6	H21	1.090978
C6	H20	1.089090
C6	C9	1.505699
C6	C7	1.504785
C7	C8	1.480386
C8	C11	1.392925
C8	C10	1.393333
C9	C13	1.390337
C9	C12	1.389473
C10	C14	1.387153
C11	C15	1.383346
C11	H22	1.082430
C12	C17	1.384917
C12	H23	1.083385
C13	H24	1.084352
C14	H25	1.080932
C14	C16	1.383829
C15	C16	1.385443
C15	H26	1.080778
C17	H27	1.081075
C17	C18	1.384867
C18	H28	1.083541
C19	H29	1.088056
C19	H30	1.091945
C19	H31	1.091776

Solvation input


CPCM Dielectric	-0.02361202Eh
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	-1645.85467328	Eh
Nuclear Repulsion	1628.83081134	Eh
Electronic Energy	-3274.68548462	Eh
One Electron Energy	-5493.63836947	Eh
Two Electron Energy	2218.95288485	Eh
Potential Energy	-3287.31085411	Eh
Kinetic Energy	1641.45618083	Eh
Virial Ratio	2.00267963
Dispersion correction	-0.016202533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.60870	-19.34791	-0.73920
y	5.07967	-5.69087	-0.61120
z	-9.92861	8.60502	-1.32359
μ [Debye]			4.15480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85467328	Eh
Final Single Point Energy	-1645.87087582
CPCM Dielectric	-0.02361202	Eh
Nuclear Repulsion	1628.83081134	Eh
Dispersion correction	-0.016202533	Eh

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