pyrifenox_E_CONF13_water

Title:	pyrifenox_E_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434366
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_E_CONF13_water
Cl	0.234871	-0.395711	2.414268
Cl	-4.432043	-1.231944	-0.047249
O	3.575322	-1.430238	0.091035
N	2.233919	-1.593214	0.262037
N	-0.240534	3.297567	-1.829327
C	2.035295	0.348424	-1.279175
C	1.531389	-0.752071	-0.384447
C	0.062441	-0.890902	-0.253392
C	1.289228	1.628365	-1.030458
C	-0.616372	-0.755558	0.954780
C	-0.696592	-1.112256	-1.400076
C	1.392505	2.298722	0.182751
C	0.453414	2.177422	-1.993895
C	-1.997416	-0.861802	1.029311
C	-2.074301	-1.223447	-1.355624
C	-2.711449	-1.099806	-0.131847
C	0.673328	3.466676	0.370433
C	-0.128134	3.923958	-0.663707
C	4.286646	-2.300884	0.952610
H	3.103852	0.501894	-1.132762
H	1.909965	0.042334	-2.322319
H	-0.197768	-1.211013	-2.355388
H	2.029396	1.915609	0.970738
H	0.345210	1.683171	-2.954040
H	-2.504162	-0.753150	1.977951
H	-2.635810	-1.405367	-2.260792
H	0.729925	4.015917	1.299853
H	-0.702309	4.835095	-0.545028
H	4.088015	-2.083077	2.003848
H	5.341813	-2.128694	0.750576
H	4.055160	-3.349073	0.753295

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	1.727487
Cl2	C16	1.727733
O3	N4	1.362044
O3	C19	1.416445
N4	C7	1.272404
N5	C13	1.327920
N5	C18	1.328032
C6	H21	1.094325
C6	H20	1.089405
C6	C9	1.502240
C6	C7	1.505174
C7	C8	1.481303
C8	C11	1.392843
C8	C10	1.392402
C9	C13	1.388618
C9	C12	1.389936
C10	C14	1.387128
C11	C15	1.382903
C11	H22	1.082220
C12	H23	1.083203
C12	C17	1.384398
C13	H24	1.085297
C14	H25	1.080979
C14	C16	1.383755
C15	C16	1.385235
C15	H26	1.080609
C17	H27	1.081060
C17	C18	1.385963
C18	H28	1.083482
C19	H30	1.088046
C19	H29	1.091785
C19	H31	1.091793

Solvation input


CPCM Dielectric	-0.02339974Eh
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	-1645.85486890	Eh
Nuclear Repulsion	1634.92819613	Eh
Electronic Energy	-3280.78306502	Eh
One Electron Energy	-5505.87693701	Eh
Two Electron Energy	2225.09387198	Eh
Potential Energy	-3287.31107860	Eh
Kinetic Energy	1641.45620971	Eh
Virial Ratio	2.00267973
Dispersion correction	-0.016197118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47188	-19.21430	1.25758
y	4.00462	-4.28734	-0.28272
z	-6.74769	6.74938	0.00169
μ [Debye]			3.27631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8548689	Eh
Final Single Point Energy	-1645.87106601
CPCM Dielectric	-0.02339974	Eh
Nuclear Repulsion	1634.92819613	Eh
Dispersion correction	-0.016197118	Eh

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