pyrifenox_E_CONF3_water

Title:	pyrifenox_E_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212983
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_CONF3_water
Cl	0.279887	-0.695216	2.517577
Cl	-4.412198	-1.090545	-0.001660
O	3.578954	-1.473963	0.058198
N	2.235753	-1.607984	0.228831
N	0.015168	3.432001	-2.105968
C	2.115857	0.474281	-1.109623
C	1.557719	-0.680337	-0.318744
C	0.087380	-0.800217	-0.194613
C	1.277799	1.714458	-0.998914
C	-0.582244	-0.833105	1.025762
C	-0.682671	-0.841967	-1.355252
C	0.996707	2.298260	0.231411
C	0.754852	2.328930	-2.128567
C	-1.964433	-0.927988	1.095392
C	-2.061632	-0.935192	-1.315897
C	-2.689467	-0.980769	-0.081629
C	0.221140	3.443559	0.272543
C	-0.245295	3.971643	-0.921506
C	4.266490	-2.468721	0.796525
H	3.133508	0.687286	-0.778510
H	2.199958	0.175765	-2.159648
H	-0.191222	-0.809689	-2.319251
H	1.378320	1.863907	1.148074
H	0.947965	1.902130	-3.107592
H	-2.463059	-0.949563	2.054215
H	-2.631702	-0.972639	-2.233189
H	-0.018846	3.924295	1.210694
H	-0.851460	4.869637	-0.919391
H	3.978596	-3.474743	0.485960
H	4.100624	-2.363062	1.870450
H	5.324243	-2.324153	0.587062

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	1.728524
Cl2	C16	1.728076
O3	C19	1.416819
O3	N4	1.360612
N4	C7	1.272830
N5	C13	1.328310
N5	C18	1.327405
C6	C7	1.506702
C6	C9	1.500879
C6	H21	1.094869
C6	H20	1.091156
C7	C8	1.480431
C8	C11	1.393486
C8	C10	1.392405
C9	C12	1.390517
C9	C13	1.388224
C10	C14	1.387191
C11	C15	1.382669
C11	H22	1.082524
C12	C17	1.383801
C12	H23	1.083772
C13	H24	1.085330
C14	C16	1.383416
C14	H25	1.080942
C15	C16	1.385522
C15	H26	1.080651
C17	C18	1.386430
C17	H27	1.081123
C18	H28	1.083436
C19	H30	1.091783
C19	H29	1.091519
C19	H31	1.087941

Solvation input


CPCM Dielectric	-0.02276990Eh
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	-1645.85447472	Eh
Nuclear Repulsion	1630.20102510	Eh
Electronic Energy	-3276.05549982	Eh
One Electron Energy	-5496.26350757	Eh
Two Electron Energy	2220.20800775	Eh
Potential Energy	-3287.30570801	Eh
Kinetic Energy	1641.45123329	Eh
Virial Ratio	2.00268253
Dispersion correction	-0.016050135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.77270	-18.77543	0.99727
y	4.45424	-4.72208	-0.26784
z	-7.27706	7.42672	0.14966
μ [Debye]			2.65210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85447472	Eh
Final Single Point Energy	-1645.87052485
CPCM Dielectric	-0.0227699	Eh
Nuclear Repulsion	1630.2010251	Eh
Dispersion correction	-0.016050135	Eh

Report data

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