pyrifenox_E_CONF28_octanol

Title:	pyrifenox_E_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213048
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_CONF28_octanol
Cl	0.101261	-0.968111	2.845674
Cl	-4.474461	-1.254361	0.078600
O	3.497969	-1.271959	-0.459485
N	2.166512	-1.534110	-0.373068
N	1.419338	3.055235	-2.353849
C	1.977530	0.763000	0.571869
C	1.480976	-0.589235	0.126177
C	0.014731	-0.816397	0.143381
C	1.363403	1.831960	-0.290918
C	-0.715763	-0.943518	1.320236
C	-0.685128	-0.851056	-1.059021
C	0.190928	2.485296	0.066419
C	1.929541	2.161362	-1.518135
C	-2.094606	-1.081204	1.316238
C	-2.061399	-0.991230	-1.096248
C	-2.753984	-1.096183	0.098547
C	-0.353097	3.420221	-0.798816
C	0.296690	3.668061	-1.997448
C	4.173854	-2.389642	-1.004952
H	1.697170	0.925675	1.614065
H	3.063912	0.813484	0.527958
H	-0.140131	-0.751018	-1.988367
H	-0.292300	2.270643	1.012266
H	2.845578	1.671507	-1.835942
H	-2.639704	-1.181020	2.244511
H	-2.581651	-1.008663	-2.043640
H	-1.263914	3.947969	-0.550909
H	-0.103711	4.393703	-2.696447
H	3.819739	-2.626899	-2.010829
H	4.072663	-3.274112	-0.371769
H	5.225226	-2.112443	-1.057614

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	1.730634
Cl2	C16	1.727848
O3	C19	1.415475
O3	N4	1.359768
N4	C7	1.269643
N5	C18	1.327748
N5	C13	1.325796
C6	C7	1.507895
C6	C9	1.504735
C6	H20	1.091438
C6	H21	1.088440
C7	C8	1.483837
C8	C11	1.391680
C8	C10	1.390960
C9	C13	1.391071
C9	C12	1.388969
C10	C14	1.385706
C11	C15	1.383892
C11	H22	1.081995
C12	C17	1.385164
C12	H23	1.083611
C13	H24	1.086316
C14	C16	1.384838
C14	H25	1.081104
C15	C16	1.385000
C15	H26	1.080980
C17	C18	1.385773
C17	H27	1.081464
C18	H28	1.084194
C19	H29	1.092464
C19	H30	1.092450
C19	H31	1.088575

Solvation input


CPCM Dielectric	-0.01823293Eh
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	-1645.86230303	Eh
Nuclear Repulsion	1619.14441412	Eh
Electronic Energy	-3265.00671715	Eh
One Electron Energy	-5473.84889141	Eh
Two Electron Energy	2208.84217425	Eh
Potential Energy	-3287.31538032	Eh
Kinetic Energy	1641.45307729	Eh
Virial Ratio	2.00268617
Dispersion correction	-0.015979061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.85069	-18.95830	-0.10761
y	6.07966	-5.99323	0.08642
z	-10.70172	11.12895	0.42723
μ [Debye]			1.14120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86230303	Eh
Final Single Point Energy	-1645.87828209
CPCM Dielectric	-0.01823293	Eh
Nuclear Repulsion	1619.14441412	Eh
Dispersion correction	-0.015979061	Eh

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