pyrifenox_E_CONF83_octanol

Title:	pyrifenox_E_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213003
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_CONF83_octanol
Cl	-1.557625	1.233569	0.007463
Cl	-4.318121	-3.270292	0.789507
O	2.988140	-0.615441	-0.833781
N	1.744786	-1.153267	-0.779984
N	2.565148	4.127072	0.440736
C	1.415604	0.592685	0.912721
C	0.981752	-0.560171	0.051005
C	-0.345780	-1.190596	0.220096
C	1.741472	1.881155	0.198174
C	-1.544559	-0.479117	0.249732
C	-0.426335	-2.577327	0.356141
C	1.536293	2.106729	-1.155805
C	2.263843	2.937392	0.940251
C	-2.768026	-1.105395	0.424833
C	-1.633419	-3.229970	0.526581
C	-2.798269	-2.481823	0.565384
C	1.848709	3.346746	-1.691861
C	2.357778	4.325536	-0.855786
C	3.781333	-1.308187	-1.778808
H	0.657637	0.786729	1.672390
H	2.303325	0.269510	1.466849
H	0.486126	-3.157640	0.343548
H	1.131089	1.335448	-1.798239
H	2.444498	2.806112	2.003495
H	-3.681077	-0.526655	0.438324
H	-1.659965	-4.305129	0.635437
H	1.698447	3.550754	-2.743424
H	2.608444	5.306191	-1.244481
H	3.360035	-1.247277	-2.784523
H	3.910610	-2.358187	-1.506357
H	4.753996	-0.819812	-1.773587

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	1.729786
Cl2	C16	1.726808
O3	C19	1.414966
O3	N4	1.355758
N4	C7	1.274569
N5	C18	1.327915
N5	C13	1.325005
C6	C9	1.508947
C6	C7	1.503283
C6	H21	1.095239
C6	H20	1.090534
C7	C8	1.479314
C8	C11	1.395715
C8	C10	1.394328
C9	C13	1.392547
C9	C12	1.387891
C10	C14	1.385553
C11	C15	1.382767
C11	H22	1.081437
C12	C17	1.386579
C12	H23	1.082491
C13	H24	1.086443
C14	C16	1.383916
C14	H25	1.081103
C15	C16	1.384957
C15	H26	1.080982
C17	C18	1.384270
C17	H27	1.081657
C18	H28	1.084252
C19	H30	1.092448
C19	H29	1.092092
C19	H31	1.088398

Solvation input


CPCM Dielectric	-0.01862587Eh
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	-1645.86198497	Eh
Nuclear Repulsion	1601.07437809	Eh
Electronic Energy	-3246.93636306	Eh
One Electron Energy	-5437.81801784	Eh
Two Electron Energy	2190.88165478	Eh
Potential Energy	-3287.30730691	Eh
Kinetic Energy	1641.44532194	Eh
Virial Ratio	2.00269072
Dispersion correction	-0.015194742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.99912	-24.67417	0.32495
y	4.61847	-5.93611	-1.31764
z	-5.82512	5.40800	-0.41712
μ [Debye]			3.60877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86198497	Eh
Final Single Point Energy	-1645.87717971
CPCM Dielectric	-0.01862587	Eh
Nuclear Repulsion	1601.07437809	Eh
Dispersion correction	-0.015194742	Eh

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