pyrifenox_E_CONF57_octanol

Title:	pyrifenox_E_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213020
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_CONF57_octanol
Cl	-0.043749	-1.118335	2.888005
Cl	-4.614045	-1.924368	0.211793
O	3.207514	-0.669031	-0.628025
N	1.939346	-1.138388	-0.527453
N	2.557922	3.418542	-1.852544
C	1.573927	0.919571	0.794060
C	1.179534	-0.396229	0.171524
C	-0.239945	-0.814172	0.206723
C	1.472126	2.004825	-0.246397
C	-0.909687	-1.115450	1.389776
C	-0.962008	-0.893908	-0.981456
C	0.241592	2.542937	-0.607063
C	2.597164	2.489357	-0.906671
C	-2.251501	-1.457600	1.407646
C	-2.302830	-1.238420	-0.996677
C	-2.936769	-1.508071	0.204457
C	0.188393	3.509317	-1.597575
C	1.373566	3.910665	-2.193462
C	3.996500	-1.550176	-1.404977
H	0.907248	1.151598	1.624424
H	2.584506	0.870348	1.200260
H	-0.465938	-0.669356	-1.916235
H	-0.667355	2.219306	-0.114183
H	3.579580	2.110769	-0.645755
H	-2.747418	-1.689527	2.339793
H	-2.839979	-1.288260	-1.933284
H	-0.752180	3.948885	-1.900143
H	1.364456	4.663329	-2.973771
H	4.054616	-2.544661	-0.956845
H	4.994250	-1.116205	-1.433759
H	3.618415	-1.637723	-2.426076

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	1.730476
Cl2	C16	1.728182
O3	C19	1.415122
O3	N4	1.355972
N4	C7	1.271489
N5	C18	1.327068
N5	C13	1.326499
C6	C7	1.508120
C6	C9	1.506881
C6	H21	1.090271
C6	H20	1.089863
C7	C8	1.480147
C8	C11	1.392660
C8	C10	1.392457
C9	C13	1.391562
C9	C12	1.390632
C10	C14	1.384865
C11	C15	1.384458
C11	H22	1.081814
C12	C17	1.384859
C12	H23	1.083445
C13	H24	1.084688
C14	C16	1.385570
C14	H25	1.081028
C15	C16	1.384671
C15	H26	1.080854
C17	C18	1.385928
C17	H27	1.081409
C18	H28	1.084190
C19	H31	1.092363
C19	H29	1.092337
C19	H30	1.088423

Solvation input


CPCM Dielectric	-0.01829173Eh
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	-1645.86335845	Eh
Nuclear Repulsion	1600.20947959	Eh
Electronic Energy	-3246.07283804	Eh
One Electron Energy	-5435.94676027	Eh
Two Electron Energy	2189.87392223	Eh
Potential Energy	-3287.31363196	Eh
Kinetic Energy	1641.45027351	Eh
Virial Ratio	2.00268853
Dispersion correction	-0.015435211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13504	-19.72804	-0.59300
y	9.83994	-9.84261	-0.00267
z	-12.75755	12.71625	-0.04130
μ [Debye]			1.51095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86335845	Eh
Final Single Point Energy	-1645.87879366
CPCM Dielectric	-0.01829173	Eh
Nuclear Repulsion	1600.20947959	Eh
Dispersion correction	-0.015435211	Eh

Report data

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