pyrifenox_E_CONF11_octanol

Title:	pyrifenox_E_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213064
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_CONF11_octanol
Cl	0.337221	-0.822412	-2.169051
Cl	-4.440592	-1.268533	0.189136
O	3.569978	-1.379462	0.476625
N	2.240293	-1.605416	0.299854
N	-0.459550	3.492218	0.641252
C	1.933962	0.658777	1.291470
C	1.499592	-0.651251	0.687412
C	0.038994	-0.852650	0.529048
C	1.247551	1.806824	0.605014
C	-0.585353	-0.927998	-0.712790
C	-0.766426	-0.903017	1.663566
C	1.606375	2.196559	-0.679918
C	0.203781	2.495687	1.211861
C	-1.961402	-1.057079	-0.828187
C	-2.140646	-1.037223	1.578608
C	-2.724844	-1.112038	0.324823
C	0.923319	3.237350	-1.285885
C	-0.103499	3.851276	-0.585512
C	4.318857	-2.447673	-0.071053
H	1.677049	0.655772	2.355339
H	3.015500	0.773830	1.234765
H	-0.308236	-0.840111	2.642541
H	2.413632	1.695466	-1.200366
H	-0.106608	2.225879	2.216988
H	-2.426756	-1.108188	-1.802593
H	-2.741219	-1.080221	2.476356
H	1.177131	3.567503	-2.283964
H	-0.660690	4.665924	-1.034503
H	5.365186	-2.209553	0.112643
H	4.162268	-2.544175	-1.147992
H	4.082812	-3.399245	0.411149

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	1.727133
Cl2	C16	1.728205
O3	C19	1.414866
O3	N4	1.360281
N4	C7	1.268570
N5	C18	1.326893
N5	C13	1.326151
C6	C7	1.506565
C6	C9	1.503461
C6	H20	1.094454
C6	H21	1.089118
C7	C8	1.482898
C8	C11	1.392253
C8	C10	1.391994
C9	C13	1.390054
C9	C12	1.389855
C10	C14	1.386899
C11	C15	1.383369
C11	H22	1.082722
C12	C17	1.384560
C12	H23	1.083339
C13	H24	1.086010
C14	C16	1.383942
C14	H25	1.081034
C15	C16	1.385230
C15	H26	1.080966
C17	C18	1.386284
C17	H27	1.081473
C18	H28	1.084300
C19	H31	1.092577
C19	H30	1.092534
C19	H29	1.088692

Solvation input


CPCM Dielectric	-0.02057699Eh
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	-1645.86172726	Eh
Nuclear Repulsion	1639.68501902	Eh
Electronic Energy	-3285.54674629	Eh
One Electron Energy	-5515.41195748	Eh
Two Electron Energy	2229.86521120	Eh
Potential Energy	-3287.31886318	Eh
Kinetic Energy	1641.45713591	Eh
Virial Ratio	2.00268334
Dispersion correction	-0.016405394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41938	-19.06618	1.35320
y	5.17320	-5.43168	-0.25848
z	6.42121	-6.16931	0.25189
μ [Debye]			3.55980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86172726	Eh
Final Single Point Energy	-1645.87813266
CPCM Dielectric	-0.02057699	Eh
Nuclear Repulsion	1639.68501902	Eh
Dispersion correction	-0.016405394	Eh

Report data

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