pyrifenox_Z_CONF11_water

Title:	pyrifenox_Z_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434300
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_Z_CONF11_water
Cl	-0.680045	-1.194848	-2.700949
Cl	-4.294839	1.098488	0.526908
O	0.583493	-3.069897	0.609899
N	1.575200	-2.320647	0.049434
N	1.711547	3.221858	0.486057
C	2.182140	-0.233561	-0.929637
C	1.180630	-1.166903	-0.313385
C	-0.193358	-0.654198	-0.102975
C	2.369793	0.977767	-0.058056
C	-1.113902	-0.588740	-1.140420
C	-0.576305	-0.170140	1.143813
C	3.236780	0.963786	1.027131
C	1.632601	2.135944	-0.273171
C	-2.379532	-0.052570	-0.964715
C	-1.833359	0.370034	1.351145
C	-2.722271	0.423469	0.289310
C	3.333773	2.091041	1.826088
C	2.550164	3.191042	1.515997
C	1.100553	-4.313307	1.049169
H	3.126938	-0.759988	-1.066556
H	1.834064	0.073159	-1.919147
H	0.124294	-0.205980	1.967385
H	3.830420	0.083752	1.243237
H	0.943653	2.186282	-1.110439
H	-3.079913	-0.011879	-1.786909
H	-2.110662	0.744097	2.326345
H	4.002650	2.120336	2.674849
H	2.604556	4.086224	2.123924
H	1.504283	-4.901151	0.222187
H	0.261567	-4.850812	1.486208
H	1.873242	-4.186664	1.810132

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	1.729407
Cl2	C16	1.727737
O3	C19	1.416467
O3	N4	1.363444
N4	C7	1.272183
N5	C18	1.328535
N5	C13	1.327354
C6	C7	1.501305
C6	H20	1.090191
C6	H21	1.092870
C6	C9	1.504055
C7	C8	1.481547
C8	C11	1.391201
C8	C10	1.388517
C9	C12	1.389062
C9	C13	1.389640
C10	C14	1.385702
C11	C15	1.383821
C11	H22	1.081848
C12	C17	1.385079
C12	H23	1.083314
C13	H24	1.085450
C14	C16	1.384436
C14	H25	1.080829
C15	C16	1.385826
C15	H26	1.080664
C17	C18	1.385713
C17	H27	1.081041
C18	H28	1.083460
C19	H30	1.088031
C19	H31	1.091857
C19	H29	1.091997

Solvation input


CPCM Dielectric	-0.02234710Eh
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	-1645.85719693	Eh
Nuclear Repulsion	1626.81496138	Eh
Electronic Energy	-3272.67215831	Eh
One Electron Energy	-5489.60268302	Eh
Two Electron Energy	2216.93052471	Eh
Potential Energy	-3287.31875113	Eh
Kinetic Energy	1641.46155420	Eh
Virial Ratio	2.00267788
Dispersion correction	-0.016068702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71623	-19.65357	1.06266
y	-4.89888	4.04136	-0.85752
z	10.37025	-9.43917	0.93108
μ [Debye]			4.20089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85719693	Eh
Final Single Point Energy	-1645.87326563
CPCM Dielectric	-0.0223471	Eh
Nuclear Repulsion	1626.81496138	Eh
Dispersion correction	-0.016068702	Eh

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