pyrifenox_E_CONF18_octanol

Title:	pyrifenox_E_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213057
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_CONF18_octanol
Cl	0.059511	0.126104	2.055657
Cl	-4.585169	-2.042081	0.553749
O	3.276104	-0.872724	-0.304948
N	2.012136	-1.249759	0.020331
N	2.527543	3.506227	-0.361049
C	1.362473	0.248290	-1.842059
C	1.122463	-0.730740	-0.721491
C	-0.279771	-1.053905	-0.372884
C	1.324167	1.641036	-1.269768
C	-0.848605	-0.721083	0.855868
C	-1.093421	-1.682685	-1.312949
C	0.122195	2.285203	-1.000771
C	2.496387	2.307731	-0.927552
C	-2.171405	-1.020646	1.147897
C	-2.413067	-1.998699	-1.045034
C	-2.938368	-1.663567	0.192373
C	0.143127	3.534521	-0.403765
C	1.370522	4.100894	-0.098528
C	4.199558	-1.430731	0.609966
H	2.317591	0.060597	-2.331776
H	0.584154	0.135389	-2.598091
H	-0.681524	-1.943461	-2.279633
H	-0.821816	1.819244	-1.257489
H	3.457413	1.845802	-1.128240
H	-2.594099	-0.750313	2.105495
H	-3.017403	-2.496876	-1.790126
H	-0.773462	4.062758	-0.179192
H	1.421174	5.076647	0.371654
H	5.183830	-1.092763	0.290975
H	4.178319	-2.522802	0.596176
H	4.019722	-1.082003	1.629516

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	1.726816
Cl2	C16	1.727952
O3	C19	1.414640
O3	N4	1.358520
N4	C7	1.269330
N5	C18	1.327119
N5	C13	1.326005
C6	C7	1.507242
C6	C9	1.506229
C6	H21	1.090922
C6	H20	1.089634
C7	C8	1.480616
C8	C10	1.394336
C8	C11	1.393238
C9	C13	1.391292
C9	C12	1.389981
C10	C14	1.387378
C11	C15	1.383152
C11	H22	1.082655
C12	C17	1.384792
C12	H23	1.083595
C13	H24	1.085000
C14	C16	1.383693
C14	H25	1.081085
C15	C16	1.385435
C15	H26	1.081002
C17	C18	1.385802
C17	H27	1.081482
C18	H28	1.084311
C19	H31	1.092444
C19	H30	1.092365
C19	H29	1.088471

Solvation input


CPCM Dielectric	-0.02022364Eh
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	-1645.86115209	Eh
Nuclear Repulsion	1628.67947379	Eh
Electronic Energy	-3274.54062587	Eh
One Electron Energy	-5493.27061935	Eh
Two Electron Energy	2218.72999348	Eh
Potential Energy	-3287.31622558	Eh
Kinetic Energy	1641.45507349	Eh
Virial Ratio	2.00268425
Dispersion correction	-0.016192931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.66765	-19.34824	-0.68059
y	5.52933	-6.10224	-0.57291
z	-9.72873	8.55489	-1.17384
μ [Debye]			3.74373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86115209	Eh
Final Single Point Energy	-1645.87734502
CPCM Dielectric	-0.02022364	Eh
Nuclear Repulsion	1628.67947379	Eh
Dispersion correction	-0.016192931	Eh

Report data

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