pyrifenox_E_CONF7_octanol

Title:	pyrifenox_E_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213008
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_CONF7_octanol
Cl	0.139980	0.245309	1.979486
Cl	-4.559916	-1.817523	0.482441
O	3.368202	-1.045160	-0.269044
N	2.083031	-1.372473	0.030374
N	2.241687	3.445809	-0.054067
C	1.494679	0.201267	-1.799925
C	1.224424	-0.797965	-0.705689
C	-0.195345	-1.064558	-0.376331
C	1.296267	1.579015	-1.225926
C	-0.780589	-0.632845	0.812180
C	-1.006876	-1.718898	-1.299312
C	0.043572	2.177056	-1.172733
C	2.358609	2.266404	-0.647027
C	-2.121642	-0.860005	1.085100
C	-2.345273	-1.964647	-1.049994
C	-2.888638	-1.530289	0.148230
C	-0.091778	3.405723	-0.547528
C	1.035197	3.996886	0.000129
C	4.252470	-1.691217	0.626249
H	2.500356	0.089513	-2.202184
H	0.794405	0.035931	-2.620830
H	-0.579966	-2.053476	-2.236318
H	-0.817832	1.690019	-1.614200
H	3.354500	1.835212	-0.669999
H	-2.558066	-0.513333	2.011442
H	-2.949952	-2.484182	-1.780018
H	-1.052133	3.898970	-0.484628
H	0.961790	4.957416	0.497765
H	4.181528	-2.779096	0.556071
H	4.075344	-1.387336	1.660534
H	5.255432	-1.383776	0.335812

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	1.726617
Cl2	C16	1.728401
O3	C19	1.414521
O3	N4	1.359577
N4	C7	1.268485
N5	C18	1.327494
N5	C13	1.325243
C6	C7	1.506272
C6	C9	1.505667
C6	H21	1.091606
C6	H20	1.088893
C7	C8	1.481652
C8	C10	1.393357
C8	C11	1.392350
C9	C13	1.391473
C9	C12	1.389146
C10	C14	1.387267
C11	C15	1.383423
C11	H22	1.082670
C12	C17	1.385216
C12	H23	1.083566
C13	H24	1.085474
C14	C16	1.383940
C14	H25	1.081091
C15	C16	1.385515
C15	H26	1.080966
C17	C18	1.385451
C17	H27	1.081448
C18	H28	1.084273
C19	H30	1.092457
C19	H29	1.092446
C19	H31	1.088488

Solvation input


CPCM Dielectric	-0.02043661Eh
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	-1645.86122358	Eh
Nuclear Repulsion	1639.40106457	Eh
Electronic Energy	-3285.26228815	Eh
One Electron Energy	-5514.74624017	Eh
Two Electron Energy	2229.48395202	Eh
Potential Energy	-3287.32147619	Eh
Kinetic Energy	1641.46025261	Eh
Virial Ratio	2.00268113
Dispersion correction	-0.016595307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.40533	-18.99656	-0.59123
y	3.92543	-4.56149	-0.63606
z	-9.51295	8.15530	-1.35765
μ [Debye]			4.09643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86122358	Eh
Final Single Point Energy	-1645.87781889
CPCM Dielectric	-0.02043661	Eh
Nuclear Repulsion	1639.40106457	Eh
Dispersion correction	-0.016595307	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License