pyrifenox_Z_CONF37_octanol

Title:	pyrifenox_Z_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212868
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_CONF37_octanol
Cl	-0.843845	1.109984	-1.822466
Cl	-5.320964	-0.914359	0.322444
O	0.843453	-2.294379	-0.386831
N	1.449992	-1.163171	0.069468
N	4.113377	2.387562	-0.884518
C	1.164932	1.024307	0.993510
C	0.630893	-0.265177	0.429033
C	-0.841428	-0.435257	0.391733
C	2.588559	1.308879	0.622593
C	-1.614744	0.171952	-0.589581
C	-1.489065	-1.208332	1.349660
C	3.660101	0.781491	1.331525
C	2.882861	2.105795	-0.477879
C	-2.993170	0.037149	-0.624488
C	-2.864545	-1.361383	1.341490
C	-3.602978	-0.733785	0.350605
C	4.950719	1.069654	0.918951
C	5.125383	1.874041	-0.196600
C	1.817540	-3.264948	-0.716508
H	0.521463	1.844669	0.668502
H	1.052174	0.983288	2.082086
H	-0.908352	-1.695788	2.121808
H	3.488797	0.157696	2.200325
H	2.074466	2.541809	-1.057363
H	-3.574434	0.517133	-1.399397
H	-3.349807	-1.965623	2.095236
H	5.808728	0.678716	1.448766
H	6.122776	2.116398	-0.546301
H	2.420080	-3.548225	0.150038
H	2.479808	-2.925370	-1.516477
H	1.268071	-4.139143	-1.061913

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	1.730374
Cl2	C16	1.727679
O3	C19	1.414050
O3	N4	1.362252
N4	C7	1.267519
N5	C18	1.327061
N5	C13	1.326242
C6	C7	1.505523
C6	C9	1.498424
C6	H21	1.095169
C6	H20	1.092097
C7	C8	1.482581
C8	C11	1.390936
C8	C10	1.389136
C9	C13	1.390226
C9	C12	1.388857
C10	C14	1.385442
C11	C15	1.383993
C11	H22	1.082152
C12	C17	1.385262
C12	H23	1.083180
C13	H24	1.086008
C14	C16	1.384562
C14	H25	1.081081
C15	C16	1.386007
C15	H26	1.081073
C17	C18	1.386362
C17	H27	1.081534
C18	H28	1.084353
C19	H29	1.092796
C19	H30	1.092640
C19	H31	1.088778

Solvation input


CPCM Dielectric	-0.02105179Eh
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	-1645.86252602	Eh
Nuclear Repulsion	1588.25389537	Eh
Electronic Energy	-3234.11642139	Eh
One Electron Energy	-5412.51720016	Eh
Two Electron Energy	2178.40077876	Eh
Potential Energy	-3287.31914811	Eh
Kinetic Energy	1641.45662209	Eh
Virial Ratio	2.00268414
Dispersion correction	-0.014762397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.54379	-24.65249	-0.10870
y	-5.24735	4.16356	-1.08379
z	6.98481	-5.28028	1.70453
μ [Debye]			5.14163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86252602	Eh
Final Single Point Energy	-1645.87728842
CPCM Dielectric	-0.02105179	Eh
Nuclear Repulsion	1588.25389537	Eh
Dispersion correction	-0.014762397	Eh

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