pyrifenox_Z_CONF38_water

Title:	pyrifenox_Z_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212823
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_Z_CONF38_water
Cl	-0.603431	-0.262834	-2.380460
Cl	-5.343991	-0.842932	0.063175
O	0.855158	-2.104692	0.183581
N	1.421482	-0.871203	0.324240
N	4.520898	1.935575	1.789612
C	1.016184	1.485624	0.515448
C	0.562526	0.062797	0.375661
C	-0.899023	-0.167875	0.297061
C	2.504100	1.649854	0.519773
C	-1.535861	-0.331406	-0.926986
C	-1.669758	-0.214489	1.451718
C	3.244715	1.603956	-0.654882
C	3.200038	1.820647	1.708152
C	-2.902086	-0.536428	-1.016932
C	-3.037948	-0.422882	1.394104
C	-3.638037	-0.582609	0.156203
C	4.621852	1.724300	-0.587218
C	5.211945	1.882585	0.657486
C	1.862079	-3.084435	0.019016
H	0.569476	2.061706	-0.300989
H	0.583102	1.896051	1.432876
H	-1.193969	-0.089279	2.415474
H	2.749871	1.474551	-1.609708
H	2.655813	1.867899	2.645744
H	-3.379260	-0.660956	-1.978759
H	-3.621046	-0.461576	2.303012
H	5.232815	1.693412	-1.478459
H	6.288368	1.972322	0.741686
H	1.342645	-4.034883	-0.078117
H	2.529463	-3.133730	0.881363
H	2.454176	-2.913058	-0.882476

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	1.728211
Cl2	C16	1.728208
O3	C19	1.414520
O3	N4	1.364552
N4	C7	1.269963
N5	C13	1.328351
N5	C18	1.327427
C6	C7	1.499928
C6	C9	1.496958
C6	H20	1.094526
C6	H21	1.094388
C7	C8	1.481726
C8	C10	1.389459
C8	C11	1.389042
C9	C12	1.389400
C9	C13	1.387712
C10	C14	1.384448
C11	C15	1.385168
C11	H22	1.082071
C12	C17	1.384040
C12	H23	1.083194
C13	H24	1.085123
C14	C16	1.385641
C14	H25	1.080885
C15	C16	1.384925
C15	H26	1.080562
C17	C18	1.386561
C17	H27	1.080990
C18	H28	1.083434
C19	H31	1.092079
C19	H30	1.091546
C19	H29	1.087473

Solvation input


CPCM Dielectric	-0.02441473Eh
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	-1645.85626240	Eh
Nuclear Repulsion	1587.71601928	Eh
Electronic Energy	-3233.57228169	Eh
One Electron Energy	-5411.39606753	Eh
Two Electron Energy	2177.82378585	Eh
Potential Energy	-3287.32446070	Eh
Kinetic Energy	1641.46819829	Eh
Virial Ratio	2.00267326
Dispersion correction	-0.014722422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.09197	-23.66455	-0.57258
y	1.13902	-1.11143	0.02759
z	6.92073	-7.36318	-0.44245
μ [Debye]			1.84059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8562624	Eh
Final Single Point Energy	-1645.87098482
CPCM Dielectric	-0.02441473	Eh
Nuclear Repulsion	1587.71601928	Eh
Dispersion correction	-0.014722422	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License