pyrifenox_E_CONF66_water

Title:	pyrifenox_E_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212946
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_CONF66_water
Cl	-0.045724	-1.130410	2.855557
Cl	-4.620785	-2.214906	0.289932
O	3.113648	-0.512969	-0.626498
N	1.865539	-1.047060	-0.555338
N	2.837598	3.523602	-1.611817
C	1.404831	0.983478	0.776642
C	1.063776	-0.338574	0.136418
C	-0.330375	-0.829364	0.185121
C	1.483605	2.058951	-0.275677
C	-0.949964	-1.178034	1.382261
C	-1.075502	-0.939905	-0.985383
C	0.338933	2.558045	-0.886842
C	2.704357	2.584011	-0.683484
C	-2.265459	-1.605900	1.431132
C	-2.393045	-1.366185	-0.969049
C	-2.975881	-1.690040	0.244519
C	0.463490	3.534668	-1.861231
C	1.732497	3.982707	-2.189130
C	3.950535	-1.317345	-1.437743
H	0.636643	1.247266	1.502762
H	2.348214	0.916407	1.320479
H	-0.618256	-0.675147	-1.928987
H	-0.641784	2.196949	-0.600796
H	3.620842	2.230215	-0.225237
H	-2.721725	-1.876131	2.372909
H	-2.952695	-1.438996	-1.890594
H	-0.405875	3.946619	-2.354361
H	1.862508	4.747335	-2.945694
H	4.921795	-0.827267	-1.447940
H	3.577714	-1.384046	-2.461564
H	4.065926	-2.323774	-1.030388

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	1.729312
Cl2	C16	1.727210
O3	C19	1.416163
O3	N4	1.359446
N4	C7	1.274089
N5	C18	1.328652
N5	C13	1.327549
C6	C7	1.507988
C6	C9	1.506726
C6	H21	1.090976
C6	H20	1.089471
C7	C8	1.478818
C8	C10	1.392338
C8	C11	1.391946
C9	C12	1.390285
C9	C13	1.390047
C10	C14	1.384191
C11	C15	1.384883
C11	H22	1.081462
C12	C17	1.385186
C12	H23	1.083521
C13	H24	1.084023
C14	C16	1.385579
C14	H25	1.080809
C15	C16	1.384676
C15	H26	1.080627
C17	C18	1.385148
C17	H27	1.081053
C18	H28	1.083489
C19	H31	1.091857
C19	H30	1.091629
C19	H29	1.087946

Solvation input


CPCM Dielectric	-0.02155178Eh
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	-1645.85671579	Eh
Nuclear Repulsion	1594.92922566	Eh
Electronic Energy	-3240.78594145	Eh
One Electron Energy	-5425.44014662	Eh
Two Electron Energy	2184.65420517	Eh
Potential Energy	-3287.30810074	Eh
Kinetic Energy	1641.45138495	Eh
Virial Ratio	2.00268380
Dispersion correction	-0.015308944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.12648	-19.90560	-0.77912
y	11.07069	-11.05987	0.01082
z	-13.32548	13.06851	-0.25697
μ [Debye]			2.08547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85671579	Eh
Final Single Point Energy	-1645.87202473
CPCM Dielectric	-0.02155178	Eh
Nuclear Repulsion	1594.92922566	Eh
Dispersion correction	-0.015308944	Eh

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