pyrifenox_E_CONF47_octanol

Title:	pyrifenox_E_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213031
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF47_octanol
Cl	-0.130067	-1.238694	2.815989
Cl	-4.455619	-1.670912	-0.314970
O	3.496164	-0.945557	-0.158176
N	2.191568	-1.326852	-0.218052
N	-0.220204	3.560077	-0.913463
C	1.726038	0.869328	0.853179
C	1.385441	-0.479903	0.276287
C	-0.051906	-0.820004	0.145609
C	1.374021	1.940465	-0.143896
C	-0.844875	-1.136255	1.243908
C	-0.660053	-0.785818	-1.105236
C	2.210000	2.254081	-1.209156
C	0.168559	2.627450	-0.054901
C	-2.198211	-1.402605	1.118489
C	-2.010530	-1.046638	-1.263141
C	-2.767078	-1.348286	-0.143405
C	1.816977	3.230139	-2.109424
C	0.593197	3.853293	-1.919557
C	4.321822	-1.968763	-0.682280
H	1.152761	1.024643	1.768611
H	2.778764	0.929063	1.124419
H	-0.065256	-0.541459	-1.975106
H	3.158031	1.744659	-1.331151
H	-0.513784	2.412219	0.761995
H	-2.792941	-1.652772	1.985786
H	-2.461093	-1.009746	-2.245030
H	2.445077	3.505249	-2.945468
H	0.258177	4.620892	-2.607952
H	5.343224	-1.597942	-0.616561
H	4.089250	-2.182190	-1.728024
H	4.243134	-2.891311	-0.102284

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	1.729995
Cl2	C16	1.727626
O3	C19	1.415396
O3	N4	1.360493
N4	C7	1.269462
N5	C18	1.326583
N5	C13	1.325918
C6	C7	1.506398
C6	C9	1.505128
C6	H20	1.091231
C6	H21	1.088748
C7	C8	1.482805
C8	C11	1.391267
C8	C10	1.391070
C9	C13	1.390326
C9	C12	1.389962
C10	C14	1.384988
C11	C15	1.384467
C11	H22	1.081743
C12	C17	1.384788
C12	H23	1.083123
C13	H24	1.085926
C14	C16	1.385257
C14	H25	1.080968
C15	C16	1.384617
C15	H26	1.080960
C17	C18	1.386365
C17	H27	1.081279
C18	H28	1.084128
C19	H31	1.092558
C19	H30	1.092347
C19	H29	1.088618

Solvation input


CPCM Dielectric	-0.01826714Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86330992	Eh
Nuclear Repulsion	1609.46740123	Eh
Electronic Energy	-3255.33071115	Eh
One Electron Energy	-5454.70721486	Eh
Two Electron Energy	2199.37650371	Eh
Potential Energy	-3287.32271779	Eh
Kinetic Energy	1641.45940787	Eh
Virial Ratio	2.00268292
Dispersion correction	-0.015642583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.77525	-21.25370	1.52155
y	8.37705	-8.50596	-0.12891
z	-10.85525	10.18182	-0.67344
μ [Debye]			4.24203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86330992	Eh
CPCM Dielectric	-0.01826714	Eh
Nuclear Repulsion	1609.46740123	Eh
Dispersion correction	-0.015642583	Eh

Report data

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