pyrifenox_Z_CONF41_octanol

Title:	pyrifenox_Z_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212863
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_CONF41_octanol
Cl	-0.596661	0.874438	-1.979115
Cl	-5.347373	-0.775297	-0.122816
O	0.807825	-2.362058	0.087598
N	1.398204	-1.186791	0.442456
N	4.847517	1.073649	1.149770
C	1.090394	1.115732	1.010284
C	0.575243	-0.231769	0.573585
C	-0.888812	-0.379580	0.394149
C	2.521571	1.369605	0.643580
C	-1.529361	0.114472	-0.735191
C	-1.663401	-1.014030	1.359793
C	2.861097	2.057959	-0.513343
C	3.564661	0.902838	1.436567
C	-2.899071	0.003122	-0.909883
C	-3.034056	-1.138970	1.214846
C	-3.637868	-0.626647	0.077212
C	4.198689	2.246377	-0.823422
C	5.154086	1.730906	0.037135
C	1.775981	-3.390646	0.022522
H	0.453028	1.893783	0.586764
H	0.952536	1.187800	2.094483
H	-1.187697	-1.412549	2.246267
H	2.088602	2.449510	-1.164135
H	3.345258	0.366917	2.354772
H	-3.374955	0.392997	-1.798859
H	-3.619300	-1.633824	1.977282
H	4.496097	2.783073	-1.714077
H	6.209551	1.857122	-0.177007
H	2.542398	-3.185007	-0.728517
H	1.237796	-4.293386	-0.261839
H	2.258114	-3.558675	0.988701

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	1.730556
Cl2	C16	1.727575
O3	C19	1.414056
O3	N4	1.362250
N4	C7	1.267488
N5	C18	1.328129
N5	C13	1.325575
C6	C7	1.507264
C6	C9	1.499063
C6	H21	1.095302
C6	H20	1.091315
C7	C8	1.482398
C8	C11	1.391037
C8	C10	1.389172
C9	C13	1.390948
C9	C12	1.388373
C10	C14	1.385288
C11	C15	1.383949
C11	H22	1.082103
C12	C17	1.385930
C12	H23	1.083324
C13	H24	1.085564
C14	C16	1.384481
C14	H25	1.081086
C15	C16	1.386101
C15	H26	1.081064
C17	C18	1.385299
C17	H27	1.081555
C18	H28	1.084340
C19	H31	1.092789
C19	H29	1.092585
C19	H30	1.088781

Solvation input


CPCM Dielectric	-0.02053984Eh
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	-1645.86195033	Eh
Nuclear Repulsion	1590.17910279	Eh
Electronic Energy	-3236.04105312	Eh
One Electron Energy	-5416.28420680	Eh
Two Electron Energy	2180.24315368	Eh
Potential Energy	-3287.31774985	Eh
Kinetic Energy	1641.45579953	Eh
Virial Ratio	2.00268429
Dispersion correction	-0.014832040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.40503	-23.28725	-0.88222
y	-2.95423	3.08399	0.12976
z	6.98854	-6.92249	0.06605
μ [Debye]			2.27276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86195033	Eh
Final Single Point Energy	-1645.87678237
CPCM Dielectric	-0.02053984	Eh
Nuclear Repulsion	1590.17910279	Eh
Dispersion correction	-0.014832040	Eh

Report data

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