pyrifenox_E_CONF40_octanol

Title:	pyrifenox_E_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213038
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_CONF40_octanol
Cl	-0.415726	-2.315777	-2.040811
Cl	-4.439258	-1.394753	1.374395
O	3.437241	-0.791816	0.226927
N	2.158196	-1.115294	0.556946
N	2.276128	3.699360	0.281831
C	1.538475	0.378033	-1.329144
C	1.284776	-0.581581	-0.194567
C	-0.122876	-0.827598	0.197472
C	1.349706	1.786201	-0.829306
C	-0.997407	-1.564977	-0.594901
C	-0.620622	-0.281373	1.376539
C	0.122054	2.430577	-0.915611
C	2.391437	2.476219	-0.215872
C	-2.324920	-1.749369	-0.246642
C	-1.942544	-0.449454	1.752779
C	-2.783719	-1.179201	0.929703
C	-0.010001	3.709139	-0.398371
C	1.095078	4.299390	0.192762
C	4.343165	-1.492030	1.059073
H	2.537835	0.244371	-1.740782
H	0.831384	0.183760	-2.136006
H	0.039197	0.294756	2.011434
H	-0.721989	1.942406	-1.387952
H	3.367997	2.011188	-0.127168
H	-2.983092	-2.331931	-0.876036
H	-2.306620	-0.012287	2.671998
H	-0.950221	4.240507	-0.453313
H	1.025289	5.298565	0.607664
H	4.199226	-1.244846	2.113269
H	5.339753	-1.176575	0.755338
H	4.260043	-2.573613	0.929750

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	1.729945
Cl2	C16	1.727722
O3	C19	1.415438
O3	N4	1.359966
N4	C7	1.269836
N5	C18	1.327723
N5	C13	1.325548
C6	C7	1.507477
C6	C9	1.506124
C6	H21	1.090296
C6	H20	1.089051
C7	C8	1.481791
C8	C10	1.391541
C8	C11	1.391514
C9	C13	1.391988
C9	C12	1.389172
C10	C14	1.384766
C11	C15	1.384661
C11	H22	1.081840
C12	C17	1.385531
C12	H23	1.083432
C13	H24	1.085261
C14	C16	1.385415
C14	H25	1.081067
C15	C16	1.384760
C15	H26	1.081032
C17	C18	1.385292
C17	H27	1.081381
C18	H28	1.084142
C19	H31	1.092454
C19	H29	1.092313
C19	H30	1.088556

Solvation input


CPCM Dielectric	-0.01822520Eh
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	-1645.86328542	Eh
Nuclear Repulsion	1606.79834262	Eh
Electronic Energy	-3252.66162804	Eh
One Electron Energy	-5449.15147043	Eh
Two Electron Energy	2196.48984239	Eh
Potential Energy	-3287.31910679	Eh
Kinetic Energy	1641.45582137	Eh
Virial Ratio	2.00268509
Dispersion correction	-0.015609401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.33580	-20.78902	-0.45322
y	11.94581	-11.92214	0.02367
z	3.02064	-3.28637	-0.26573
μ [Debye]			1.33676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86328542	Eh
Final Single Point Energy	-1645.87889482
CPCM Dielectric	-0.0182252	Eh
Nuclear Repulsion	1606.79834262	Eh
Dispersion correction	-0.015609401	Eh

Report data

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