pyrifenox_Z_CONF42_water

Title:	pyrifenox_Z_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212820
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_Z_CONF42_water
Cl	-0.625552	-0.636107	-2.386870
Cl	-5.348340	-0.798244	0.138290
O	0.870339	-2.047456	0.135501
N	1.429046	-0.809982	0.249243
N	4.467869	1.922347	1.872143
C	1.022328	1.543450	0.426270
C	0.564103	0.119833	0.301938
C	-0.897790	-0.112042	0.247569
C	2.509622	1.698892	0.500836
C	-1.540548	-0.470737	-0.932350
C	-1.669389	0.042595	1.393387
C	3.303505	1.695955	-0.638804
C	3.151655	1.818817	1.725810
C	-2.908488	-0.680762	-0.981773
C	-3.038446	-0.167418	1.376261
C	-3.642109	-0.530126	0.183953
C	4.677031	1.805845	-0.504200
C	5.210362	1.910314	0.770819
C	1.880436	-3.019775	-0.054970
H	0.619718	2.101194	-0.425129
H	0.549141	1.983864	1.309345
H	-1.192220	0.323712	2.323201
H	2.853271	1.607982	-1.620140
H	2.564839	1.830301	2.638721
H	-3.390125	-0.957242	-1.909243
H	-3.618977	-0.051208	2.280412
H	5.326382	1.808099	-1.368626
H	6.282009	1.993458	0.907240
H	1.369830	-3.978448	-0.125175
H	2.578723	-3.052723	0.784483
H	2.438958	-2.850847	-0.978145

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	1.726324
Cl2	C16	1.727772
O3	C19	1.414913
O3	N4	1.362510
N4	C7	1.271007
N5	C13	1.328364
N5	C18	1.328290
C6	C7	1.500704
C6	C9	1.497253
C6	H20	1.094556
C6	H21	1.094391
C7	C8	1.481166
C8	C10	1.390686
C8	C11	1.390028
C9	C12	1.388898
C9	C13	1.388218
C10	C14	1.384851
C11	C15	1.385177
C11	H22	1.082253
C12	C17	1.384474
C12	H23	1.083268
C13	H24	1.085307
C14	C16	1.385571
C14	H25	1.081025
C15	C16	1.384762
C15	H26	1.080745
C17	C18	1.386012
C17	H27	1.081154
C18	H28	1.083490
C19	H30	1.092416
C19	H31	1.092124
C19	H29	1.088440

Solvation input


CPCM Dielectric	-0.02445908Eh
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	-1645.85594593	Eh
Nuclear Repulsion	1587.25700935	Eh
Electronic Energy	-3233.11295528	Eh
One Electron Energy	-5410.51296905	Eh
Two Electron Energy	2177.40001377	Eh
Potential Energy	-3287.31606204	Eh
Kinetic Energy	1641.46011611	Eh
Virial Ratio	2.00267800
Dispersion correction	-0.014583715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.29234	-23.81224	-0.51990
y	2.59320	-2.41080	0.18240
z	6.55941	-7.08056	-0.52115
μ [Debye]			1.92769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85594593	Eh
Final Single Point Energy	-1645.87052964
CPCM Dielectric	-0.02445908	Eh
Nuclear Repulsion	1587.25700935	Eh
Dispersion correction	-0.014583715	Eh

Report data

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