pyrifenox_E_CONF20_water

Title:	pyrifenox_E_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212990
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_CONF20_water
Cl	-0.522092	-0.261014	-2.004250
Cl	-4.545945	-2.093927	0.994913
O	3.242814	-0.808513	-0.312654
N	1.954234	-1.243449	-0.268612
N	2.575914	3.527603	-0.838826
C	1.681814	0.603498	1.358707
C	1.229308	-0.571438	0.532711
C	-0.197814	-0.956632	0.603661
C	1.539176	1.863687	0.546619
C	-1.067348	-0.864162	-0.481169
C	-0.721303	-1.396200	1.817738
C	0.305789	2.478421	0.365955
C	2.636926	2.436071	-0.085426
C	-2.406137	-1.211441	-0.370210
C	-2.049251	-1.756485	1.954359
C	-2.880341	-1.659814	0.849902
C	0.227163	3.615686	-0.419905
C	1.387855	4.099749	-1.000539
C	3.988323	-1.576542	-1.239239
H	1.063955	0.671813	2.254951
H	2.713188	0.477890	1.686936
H	-0.069989	-1.467646	2.679305
H	-0.582985	2.080931	0.841169
H	3.617943	1.990001	0.032956
H	-3.065782	-1.126573	-1.222362
H	-2.425207	-2.104371	2.905871
H	-0.714510	4.122579	-0.578239
H	1.358168	4.989808	-1.617744
H	4.004498	-2.634869	-0.971257
H	5.004457	-1.189178	-1.204259
H	3.604469	-1.469786	-2.255760

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	1.726519
Cl2	C16	1.727344
O3	C19	1.415702
O3	N4	1.360716
N4	C7	1.272492
N5	C18	1.328528
N5	C13	1.327696
C6	C9	1.505958
C6	C7	1.505824
C6	H20	1.090720
C6	H21	1.089607
C7	C8	1.479894
C8	C10	1.393376
C8	C11	1.393285
C9	C13	1.390021
C9	C12	1.389885
C10	C14	1.387541
C11	C15	1.382721
C11	H22	1.082410
C12	C17	1.384605
C12	H23	1.083396
C13	H24	1.084153
C14	C16	1.383684
C14	H25	1.080970
C15	C16	1.385598
C15	H26	1.080621
C17	C18	1.385157
C17	H27	1.081091
C18	H28	1.083526
C19	H29	1.091848
C19	H31	1.091813
C19	H30	1.088027

Solvation input


CPCM Dielectric	-0.02350282Eh
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	-1645.85472216	Eh
Nuclear Repulsion	1622.26211466	Eh
Electronic Energy	-3268.11683682	Eh
One Electron Energy	-5480.45501640	Eh
Two Electron Energy	2212.33817958	Eh
Potential Energy	-3287.30904531	Eh
Kinetic Energy	1641.45432315	Eh
Virial Ratio	2.00268079
Dispersion correction	-0.015987770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.64929	-21.10118	-0.45189
y	7.19717	-7.53918	-0.34200
z	3.75180	-2.33146	1.42034
μ [Debye]			3.88700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85472216	Eh
Final Single Point Energy	-1645.87070993
CPCM Dielectric	-0.02350282	Eh
Nuclear Repulsion	1622.26211466	Eh
Dispersion correction	-0.015987770	Eh

Report data

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