pyrifenox_Z_CONF26_octanol

Title:	pyrifenox_Z_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212875
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_CONF26_octanol
Cl	-1.015018	-1.775308	-2.338766
Cl	-4.508084	0.741499	0.846513
O	0.833903	-2.677236	0.219399
N	1.672027	-1.788328	-0.374130
N	2.350491	3.651022	0.712098
C	2.015659	0.409406	-1.186330
C	1.149089	-0.646843	-0.560238
C	-0.249040	-0.308128	-0.200876
C	2.473492	1.426143	-0.174821
C	-1.317585	-0.781219	-0.958733
C	-0.535815	0.503511	0.891761
C	3.385844	1.080942	0.817197
C	1.991263	2.728851	-0.173630
C	-2.629835	-0.465343	-0.650413
C	-1.839720	0.835664	1.223797
C	-2.874482	0.344244	0.447101
C	3.770806	2.033968	1.742990
C	3.221667	3.305297	1.649784
C	1.442562	-3.953897	0.265049
H	2.883090	-0.078820	-1.633262
H	1.466832	0.901753	-1.992030
H	0.269866	0.875679	1.510055
H	3.788641	0.075610	0.861476
H	1.276945	3.040674	-0.929637
H	-3.443271	-0.845363	-1.253003
H	-2.038714	1.465377	2.079608
H	4.481628	1.801767	2.524408
H	3.501755	4.074276	2.361211
H	0.737593	-4.609019	0.773841
H	2.379484	-3.937252	0.826973
H	1.632216	-4.348946	-0.735755

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	1.727498
Cl2	C16	1.728004
O3	C19	1.415066
O3	N4	1.358266
N4	C7	1.269287
N5	C13	1.328141
N5	C18	1.325794
C6	C9	1.505495
C6	C7	1.502863
C6	H21	1.092140
C6	H20	1.091123
C7	C8	1.482779
C8	C10	1.392821
C8	C11	1.390990
C9	C12	1.391276
C9	C13	1.389098
C10	C14	1.384500
C11	C15	1.385908
C11	H22	1.081628
C12	C17	1.383310
C12	H23	1.083927
C13	H24	1.085832
C14	C16	1.385576
C14	H25	1.081299
C15	C16	1.384010
C15	H26	1.080995
C17	C18	1.387991
C17	H27	1.081573
C18	H28	1.084392
C19	H30	1.092638
C19	H31	1.092539
C19	H29	1.088593

Solvation input


CPCM Dielectric	-0.01847702Eh
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	-1645.86324395	Eh
Nuclear Repulsion	1610.67455378	Eh
Electronic Energy	-3256.53779773	Eh
One Electron Energy	-5457.11608216	Eh
Two Electron Energy	2200.57828443	Eh
Potential Energy	-3287.31786420	Eh
Kinetic Energy	1641.45462025	Eh
Virial Ratio	2.00268580
Dispersion correction	-0.015496198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.01317	-22.12733	0.88585
y	-0.80491	0.01754	-0.78738
z	6.20617	-5.77804	0.42813
μ [Debye]			3.20305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86324395	Eh
Final Single Point Energy	-1645.87874015
CPCM Dielectric	-0.01847702	Eh
Nuclear Repulsion	1610.67455378	Eh
Dispersion correction	-0.015496198	Eh

Report data

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