pyrifenox_Z_CONF10_octanol

Title:	pyrifenox_Z_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212892
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_CONF10_octanol
Cl	-0.811153	-1.223648	2.577863
Cl	-4.128597	1.263392	-0.817941
O	0.562983	-3.144065	-0.774974
N	1.546718	-2.447180	-0.141332
N	3.144684	2.264305	-1.441794
C	2.179147	-0.446481	0.977946
C	1.172328	-1.303188	0.260094
C	-0.169548	-0.727027	0.000821
C	2.281051	0.912884	0.342465
C	-1.128994	-0.600299	0.995975
C	-0.471191	-0.232666	-1.264755
C	1.576054	2.005719	0.829477
C	3.047541	1.107140	-0.801748
C	-2.351784	0.009417	0.760734
C	-1.682407	0.379485	-1.530549
C	-2.611904	0.495927	-0.508574
C	1.668428	3.220578	0.170079
C	2.464255	3.298500	-0.961546
C	1.075179	-4.370525	-1.259577
H	1.887423	-0.339028	2.025805
H	3.143309	-0.957052	0.968574
H	0.262614	-0.314972	-2.056049
H	0.961632	1.910693	1.717120
H	3.612532	0.278566	-1.219174
H	-3.083792	0.099214	1.551469
H	-1.894646	0.761005	-2.519548
H	1.133585	4.091320	0.524264
H	2.558887	4.234090	-1.501278
H	0.243720	-4.872935	-1.751533
H	1.443433	-5.007288	-0.451438
H	1.875355	-4.218677	-1.988187

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	1.729727
Cl2	C16	1.727735
O3	C19	1.414705
O3	N4	1.361942
N4	C7	1.268869
N5	C18	1.327848
N5	C13	1.325944
C6	C7	1.504308
C6	C9	1.504026
C6	H20	1.093004
C6	H21	1.091045
C7	C8	1.483177
C8	C11	1.391784
C8	C10	1.388138
C9	C13	1.390851
C9	C12	1.388701
C10	C14	1.386473
C11	C15	1.382903
C11	H22	1.082308
C12	C17	1.385360
C12	H23	1.083722
C13	H24	1.086275
C14	C16	1.384015
C14	H25	1.081278
C15	C16	1.386346
C15	H26	1.081074
C17	C18	1.385636
C17	H27	1.081525
C18	H28	1.084248
C19	H31	1.092800
C19	H30	1.092779
C19	H29	1.088926

Solvation input


CPCM Dielectric	-0.01876588Eh
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	-1645.86280894	Eh
Nuclear Repulsion	1633.20702097	Eh
Electronic Energy	-3279.06982990	Eh
One Electron Energy	-5502.06164558	Eh
Two Electron Energy	2222.99181568	Eh
Potential Energy	-3287.32117523	Eh
Kinetic Energy	1641.45836629	Eh
Virial Ratio	2.00268325
Dispersion correction	-0.016315667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15993	-18.47461	-0.31468
y	-3.85357	3.86320	0.00964
z	-6.76821	7.11714	0.34893
μ [Debye]			1.19456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86280894	Eh
Final Single Point Energy	-1645.8791246
CPCM Dielectric	-0.01876588	Eh
Nuclear Repulsion	1633.20702097	Eh
Dispersion correction	-0.016315667	Eh

Report data

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