pyrifenox_Z_CONF32_octanol

Title:	pyrifenox_Z_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212871
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_CONF32_octanol
Cl	-0.934162	1.007745	1.966875
Cl	-5.323789	-0.962580	-0.395426
O	0.879482	-2.243056	0.257896
N	1.451718	-1.059132	-0.092806
N	4.292680	2.036268	1.008835
C	1.121857	1.193137	-0.810143
C	0.610560	-0.152506	-0.372205
C	-0.857401	-0.359986	-0.362047
C	2.583407	1.390519	-0.546316
C	-1.660021	0.149886	0.651072
C	-1.472753	-1.074523	-1.384987
C	3.554866	1.067522	-1.483175
C	3.018277	1.872142	0.683476
C	-3.035107	-0.022119	0.653815
C	-2.843170	-1.265065	-1.408593
C	-3.611246	-0.733441	-0.384816
C	4.891260	1.236817	-1.157698
C	5.209190	1.719487	0.101766
C	1.887377	-3.197109	0.533076
H	0.905063	1.303938	-1.877609
H	0.538154	1.972921	-0.314648
H	-0.870119	-1.486697	-2.183715
H	3.271169	0.688600	-2.457683
H	2.290076	2.137899	1.444428
H	-3.639513	0.383801	1.453077
H	-3.301543	-1.822143	-2.213638
H	5.674420	0.996939	-1.864003
H	6.245443	1.858869	0.388988
H	2.511321	-2.898270	1.378928
H	2.526031	-3.376714	-0.335213
H	1.370268	-4.121277	0.785970

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	1.730356
Cl2	C16	1.727837
O3	C19	1.414848
O3	N4	1.360927
N4	C7	1.267904
N5	C18	1.327823
N5	C13	1.325481
C6	C7	1.504649
C6	C9	1.498230
C6	H20	1.094879
C6	H21	1.092835
C7	C8	1.482586
C8	C11	1.391268
C8	C10	1.389453
C9	C13	1.390489
C9	C12	1.387719
C10	C14	1.385805
C11	C15	1.383801
C11	H22	1.082137
C12	C17	1.385837
C12	H23	1.083389
C13	H24	1.086256
C14	C16	1.384438
C14	H25	1.081156
C15	C16	1.385888
C15	H26	1.080990
C17	C18	1.385749
C17	H27	1.081549
C18	H28	1.084317
C19	H29	1.092738
C19	H30	1.092732
C19	H31	1.088781

Solvation input


CPCM Dielectric	-0.02094520Eh
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	-1645.86269995	Eh
Nuclear Repulsion	1586.60127285	Eh
Electronic Energy	-3232.46397280	Eh
One Electron Energy	-5409.19589158	Eh
Two Electron Energy	2176.73191878	Eh
Potential Energy	-3287.31946009	Eh
Kinetic Energy	1641.45676014	Eh
Virial Ratio	2.00268416
Dispersion correction	-0.014716165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.78848	-25.01626	-0.22778
y	-4.09117	3.35036	-0.74082
z	-7.63417	5.82582	-1.80835
μ [Debye]			5.00084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86269995	Eh
Final Single Point Energy	-1645.87741611
CPCM Dielectric	-0.0209452	Eh
Nuclear Repulsion	1586.60127285	Eh
Dispersion correction	-0.014716165	Eh

Report data

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