pyrifenox_E_CONF82_water

Title:	pyrifenox_E_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212938
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_CONF82_water
Cl	-1.361033	1.132449	0.833766
Cl	-4.359440	-3.278001	0.523398
O	3.082764	-0.641117	-0.397813
N	1.904207	-1.211086	-0.041248
N	2.402643	3.090349	1.278944
C	0.966633	0.694514	-1.286196
C	0.890644	-0.552895	-0.450264
C	-0.412256	-1.198754	-0.181165
C	1.535218	1.929493	-0.635827
C	-1.504387	-0.524261	0.362087
C	-0.582367	-2.549624	-0.481816
C	1.671744	3.087828	-1.391015
C	1.918902	1.998559	0.697882
C	-2.720055	-1.150192	0.583582
C	-1.783006	-3.202369	-0.267955
C	-2.846074	-2.489644	0.259492
C	2.170336	4.234819	-0.798452
C	2.522037	4.185945	0.539993
C	4.168637	-1.393007	0.115364
H	1.574464	0.459642	-2.165967
H	-0.024965	0.925573	-1.676618
H	0.242979	-3.098900	-0.912130
H	1.385657	3.093272	-2.435982
H	1.824512	1.133827	1.343000
H	-3.547374	-0.602736	1.012113
H	-1.885379	-4.248314	-0.518422
H	2.283867	5.150109	-1.361336
H	2.918896	5.064191	1.034438
H	5.071783	-0.890591	-0.224343
H	4.167491	-2.415744	-0.266027
H	4.164713	-1.415806	1.206862

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	1.728502
Cl2	C16	1.726682
O3	C19	1.416972
O3	N4	1.356835
N4	C7	1.275860
N5	C13	1.328023
N5	C18	1.326889
C6	C9	1.507130
C6	C7	1.503524
C6	H20	1.094815
C6	H21	1.090451
C7	C8	1.478884
C8	C11	1.394338
C8	C10	1.393849
C9	C13	1.389519
C9	C12	1.389492
C10	C14	1.385171
C11	C15	1.383238
C11	H22	1.080773
C12	C17	1.383948
C12	H23	1.083435
C13	H24	1.082981
C14	C16	1.383852
C14	H25	1.080650
C15	C16	1.384302
C15	H26	1.080377
C17	C18	1.384744
C17	H27	1.080501
C18	H28	1.083185
C19	H31	1.091743
C19	H30	1.091536
C19	H29	1.087886

Solvation input


CPCM Dielectric	-0.02277773Eh
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	-1645.85525464	Eh
Nuclear Repulsion	1603.15672480	Eh
Electronic Energy	-3249.01197944	Eh
One Electron Energy	-5442.41495609	Eh
Two Electron Energy	2193.40297666	Eh
Potential Energy	-3287.32109984	Eh
Kinetic Energy	1641.46584520	Eh
Virial Ratio	2.00267408
Dispersion correction	-0.015197469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.88245	-24.63544	0.24701
y	6.42114	-6.78104	-0.35990
z	-7.02703	5.13931	-1.88772
μ [Debye]			4.92481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85525464	Eh
Final Single Point Energy	-1645.87045211
CPCM Dielectric	-0.02277773	Eh
Nuclear Repulsion	1603.1567248	Eh
Dispersion correction	-0.015197469	Eh

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