pyrifenox_E_CONF56_octanol

Title:	pyrifenox_E_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213021
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_CONF56_octanol
Cl	-0.646371	-2.116789	-2.159924
Cl	-4.454343	-1.724203	1.585273
O	3.272410	-0.491319	0.092375
N	2.041209	-0.918699	0.471730
N	2.802653	3.746233	-0.268091
C	1.280131	0.492534	-1.410290
C	1.104750	-0.470722	-0.262108
C	-0.261433	-0.822354	0.184978
C	1.402797	1.893501	-0.869439
C	-1.157394	-1.524832	-0.616882
C	-0.697312	-0.426354	1.447039
C	0.285957	2.598071	-0.433251
C	2.637095	2.526522	-0.762307
C	-2.446868	-1.809988	-0.200468
C	-1.979743	-0.698411	1.891822
C	-2.845425	-1.384012	1.056247
C	0.448184	3.869999	0.090107
C	1.727557	4.399071	0.154975
C	4.261263	-1.029623	0.950022
H	2.157458	0.233005	-2.003732
H	0.418895	0.437497	-2.075300
H	-0.019822	0.117946	2.091403
H	-0.703829	2.163718	-0.509910
H	3.533762	2.021407	-1.104746
H	-3.121616	-2.362108	-0.839760
H	-2.294964	-0.374496	2.873821
H	-0.400101	4.444505	0.436425
H	1.889323	5.392058	0.559194
H	5.215659	-0.652886	0.586692
H	4.275735	-2.121407	0.917761
H	4.121917	-0.702867	1.983029

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	1.729895
Cl2	C16	1.727488
O3	C19	1.415330
O3	N4	1.357358
N4	C7	1.271282
N5	C18	1.327032
N5	C13	1.326406
C6	C7	1.508954
C6	C9	1.506743
C6	H20	1.090519
C6	H21	1.089493
C7	C8	1.479860
C8	C11	1.392697
C8	C10	1.392552
C9	C13	1.391289
C9	C12	1.390687
C10	C14	1.384723
C11	C15	1.384369
C11	H22	1.081878
C12	C17	1.384927
C12	H23	1.083612
C13	H24	1.084628
C14	C16	1.385509
C14	H25	1.081118
C15	C16	1.384789
C15	H26	1.081021
C17	C18	1.385973
C17	H27	1.081472
C18	H28	1.084244
C19	H31	1.092378
C19	H30	1.092356
C19	H29	1.088490

Solvation input


CPCM Dielectric	-0.01831025Eh
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	-1645.86340144	Eh
Nuclear Repulsion	1598.85086446	Eh
Electronic Energy	-3244.71426590	Eh
One Electron Energy	-5433.23809797	Eh
Two Electron Energy	2188.52383207	Eh
Potential Energy	-3287.31371178	Eh
Kinetic Energy	1641.45031034	Eh
Virial Ratio	2.00268853
Dispersion correction	-0.015390471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07013	-21.65675	-0.58663
y	13.35449	-13.29977	0.05473
z	3.46318	-3.24862	0.21456
μ [Debye]			1.59378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86340144	Eh
Final Single Point Energy	-1645.87879191
CPCM Dielectric	-0.01831025	Eh
Nuclear Repulsion	1598.85086446	Eh
Dispersion correction	-0.015390471	Eh

Report data

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