pyrifenox_Z_CONF22_octanol

Title:	pyrifenox_Z_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212879
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_CONF22_octanol
Cl	-0.840542	-1.191475	-2.716147
Cl	-4.523587	0.831088	0.613881
O	0.720044	-2.863751	0.633808
N	1.603737	-2.061968	-0.023930
N	2.032405	3.237554	0.864297
C	1.991386	0.022218	-1.101332
C	1.093474	-0.967144	-0.410664
C	-0.307256	-0.560621	-0.147490
C	2.423674	1.091812	-0.134021
C	-1.268351	-0.594577	-1.150364
C	-0.686546	-0.095366	1.107381
C	3.530774	0.911424	0.687267
C	1.712924	2.278847	0.004116
C	-2.569280	-0.170858	-0.933654
C	-1.978621	0.335920	1.353871
C	-2.907421	0.294308	0.326076
C	3.879591	1.908661	1.581891
C	3.096406	3.052194	1.634688
C	1.380174	-4.017088	1.117472
H	2.863221	-0.497790	-1.499406
H	1.466419	0.472192	-1.946472
H	0.041787	-0.063267	1.906794
H	4.115786	0.001647	0.621698
H	0.843428	2.465161	-0.619231
H	-3.300911	-0.207319	-1.728936
H	-2.254031	0.697713	2.334627
H	4.742271	1.805807	2.226170
H	3.341113	3.851739	2.325009
H	2.174372	-3.764946	1.824389
H	1.799709	-4.619047	0.307805
H	0.623377	-4.603711	1.635835

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	1.729446
Cl2	C16	1.727124
O3	C19	1.414174
O3	N4	1.362494
N4	C7	1.268295
N5	C13	1.327064
N5	C18	1.326634
C6	C9	1.505521
C6	C7	1.504030
C6	H21	1.091938
C6	H20	1.090398
C7	C8	1.482082
C8	C11	1.391052
C8	C10	1.389465
C9	C13	1.390431
C9	C12	1.390225
C10	C14	1.385250
C11	C15	1.384277
C11	H22	1.081924
C12	C17	1.384380
C12	H23	1.083620
C13	H24	1.085955
C14	C16	1.384788
C14	H25	1.081243
C15	C16	1.385916
C15	H26	1.081031
C17	C18	1.387023
C17	H27	1.081615
C18	H28	1.084296
C19	H29	1.092729
C19	H30	1.092669
C19	H31	1.088838

Solvation input


CPCM Dielectric	-0.01884214Eh
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	-1645.86327790	Eh
Nuclear Repulsion	1612.40270296	Eh
Electronic Energy	-3258.26598086	Eh
One Electron Energy	-5460.65109964	Eh
Two Electron Energy	2202.38511878	Eh
Potential Energy	-3287.31864789	Eh
Kinetic Energy	1641.45536999	Eh
Virial Ratio	2.00268537
Dispersion correction	-0.015554359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.62123	-21.59761	1.02363
y	-3.60092	2.76685	-0.83407
z	9.70621	-9.13427	0.57193
μ [Debye]			3.65754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8632779	Eh
Final Single Point Energy	-1645.87883226
CPCM Dielectric	-0.01884214	Eh
Nuclear Repulsion	1612.40270296	Eh
Dispersion correction	-0.015554359	Eh

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