pyrifenox_E_CONF72_octanol

Title:	pyrifenox_E_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213005
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_CONF72_octanol
Cl	-0.217414	-0.902714	2.870132
Cl	-4.585894	-2.571660	0.266463
O	3.004607	-0.348400	-0.622804
N	1.784814	-0.938277	-0.560436
N	3.058714	3.704398	-1.237543
C	1.224309	1.078640	0.741709
C	0.943046	-0.264087	0.113536
C	-0.416819	-0.844946	0.169810
C	1.509578	2.131175	-0.298155
C	-1.052347	-1.141039	1.373578
C	-1.107174	-1.121458	-1.007900
C	0.549457	2.526113	-1.221661
C	2.748853	2.758569	-0.362073
C	-2.331526	-1.669161	1.418436
C	-2.385707	-1.652547	-0.994749
C	-2.988469	-1.915200	0.224018
C	0.863633	3.507755	-2.147899
C	2.130534	4.068324	-2.114060
C	3.863577	-1.087767	-1.470435
H	0.365531	1.390107	1.336158
H	2.069824	1.002596	1.428947
H	-0.635188	-0.908363	-1.957824
H	-0.437428	2.077547	-1.220563
H	3.527578	2.479339	0.340864
H	-2.799462	-1.894658	2.366596
H	-2.900817	-1.853299	-1.923776
H	0.139992	3.836529	-2.881372
H	2.405930	4.842861	-2.821075
H	4.821664	-0.571282	-1.457078
H	3.491721	-1.115025	-2.497317
H	4.006582	-2.110255	-1.113351

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	1.730198
Cl2	C16	1.727573
O3	C19	1.415264
O3	N4	1.356370
N4	C7	1.271748
N5	C18	1.327495
N5	C13	1.325539
C6	C7	1.508849
C6	C9	1.506826
C6	H21	1.092234
C6	H20	1.089900
C7	C8	1.479796
C8	C10	1.393063
C8	C11	1.392857
C9	C13	1.390508
C9	C12	1.389486
C10	C14	1.384639
C11	C15	1.384513
C11	H22	1.081913
C12	C17	1.385729
C12	H23	1.084046
C13	H24	1.085589
C14	C16	1.385187
C14	H25	1.081120
C15	C16	1.384811
C15	H26	1.081079
C17	C18	1.385792
C17	H27	1.081541
C18	H28	1.084260
C19	H30	1.092477
C19	H31	1.092447
C19	H29	1.088515

Solvation input


CPCM Dielectric	-0.01892067Eh
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	-1645.86296531	Eh
Nuclear Repulsion	1589.11473970	Eh
Electronic Energy	-3234.97770501	Eh
One Electron Energy	-5413.77351403	Eh
Two Electron Energy	2178.79580902	Eh
Potential Energy	-3287.31107594	Eh
Kinetic Energy	1641.44811063	Eh
Virial Ratio	2.00268961
Dispersion correction	-0.015096762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.63396	-20.34209	-0.70813
y	11.58678	-11.72651	-0.13974
z	-13.94508	13.36495	-0.58013
μ [Debye]			2.35378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86296531	Eh
Final Single Point Energy	-1645.87806207
CPCM Dielectric	-0.01892067	Eh
Nuclear Repulsion	1589.1147397	Eh
Dispersion correction	-0.015096762	Eh

Report data

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