pyrifenox_E_CONF71_water

Title:	pyrifenox_E_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212941
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_CONF71_water
Cl	-0.819712	-1.856154	-2.262852
Cl	-4.424069	-2.193970	1.681791
O	3.116753	-0.311238	-0.061719
N	1.935626	-0.822888	0.372837
N	3.087017	3.750917	-0.666448
C	1.016323	0.679719	-1.354734
C	0.934552	-0.360472	-0.266573
C	-0.384378	-0.835240	0.203992
C	1.435441	2.012867	-0.792090
C	-1.279012	-1.495408	-0.634864
C	-0.773190	-0.623890	1.524202
C	0.613327	2.729199	0.069473
C	2.662772	2.577131	-1.117717
C	-2.522549	-1.917559	-0.196662
C	-2.009159	-1.036391	1.992589
C	-2.874699	-1.675967	1.121294
C	1.046137	3.952534	0.555307
C	2.287528	4.420385	0.157370
C	4.185055	-0.781770	0.739923
H	1.718373	0.364950	-2.129172
H	0.043692	0.785052	-1.834292
H	-0.098501	-0.113497	2.197965
H	-0.358811	2.344193	0.354498
H	3.332462	2.050947	-1.789194
H	-3.195563	-2.434265	-0.866485
H	-2.289046	-0.855800	3.020700
H	0.431028	4.537383	1.224917
H	2.651894	5.374946	0.518066
H	4.277255	-1.868912	0.696928
H	4.076759	-0.470909	1.780815
H	5.088606	-0.334384	0.331285

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	1.729578
Cl2	C16	1.727145
O3	C19	1.416086
O3	N4	1.358560
N4	C7	1.274685
N5	C18	1.328927
N5	C13	1.327178
C6	C7	1.507574
C6	C9	1.506490
C6	H20	1.091654
C6	H21	1.089533
C7	C8	1.478652
C8	C10	1.392793
C8	C11	1.392407
C9	C12	1.389710
C9	C13	1.389521
C10	C14	1.384419
C11	C15	1.384616
C11	H22	1.081510
C12	C17	1.385607
C12	H23	1.083753
C13	H24	1.084544
C14	C16	1.385418
C14	H25	1.081016
C15	C16	1.384692
C15	H26	1.080723
C17	C18	1.385023
C17	H27	1.081104
C18	H28	1.083536
C19	H29	1.091892
C19	H30	1.091705
C19	H31	1.087908

Solvation input


CPCM Dielectric	-0.02170212Eh
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	-1645.85642748	Eh
Nuclear Repulsion	1591.69839685	Eh
Electronic Energy	-3237.55482433	Eh
One Electron Energy	-5418.97384183	Eh
Two Electron Energy	2181.41901750	Eh
Potential Energy	-3287.30739696	Eh
Kinetic Energy	1641.45096948	Eh
Virial Ratio	2.00268388
Dispersion correction	-0.015191502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75623	-22.40683	-0.65060
y	14.43027	-14.31208	0.11818
z	4.01206	-3.36030	0.65176
μ [Debye]			2.35995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85642748	Eh
Final Single Point Energy	-1645.87161898
CPCM Dielectric	-0.02170212	Eh
Nuclear Repulsion	1591.69839685	Eh
Dispersion correction	-0.015191502	Eh

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