pyrifenox_Z_CONF22_water

Title:	pyrifenox_Z_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212835
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_water
Cl	-0.835638	-1.212372	-2.683643
Cl	-4.462142	0.895929	0.655841
O	0.706909	-2.890141	0.620314
N	1.608371	-2.099495	-0.028759
N	1.941478	3.222203	0.834066
C	2.032115	-0.013246	-1.093969
C	1.119229	-0.986685	-0.403219
C	-0.271316	-0.555547	-0.130406
C	2.426711	1.083522	-0.142208
C	-1.242762	-0.589355	-1.123016
C	-0.631206	-0.068840	1.121958
C	3.529912	0.949554	0.691841
C	1.673811	2.245717	-0.025027
C	-2.536331	-0.147476	-0.899358
C	-1.915791	0.380789	1.376165
C	-2.855072	0.336892	0.358275
C	3.827647	1.964509	1.585137
C	3.000189	3.075498	1.622575
C	1.336009	-4.076536	1.070071
H	2.917775	-0.538985	-1.450089
H	1.529319	0.409560	-1.966217
H	0.105901	-0.033377	1.912874
H	4.149910	0.063007	0.639767
H	0.811216	2.396051	-0.665829
H	-3.276527	-0.185753	-1.686412
H	-2.176327	0.758967	2.354423
H	4.683212	1.898516	2.242589
H	3.205463	3.884091	2.313870
H	2.130096	-3.867591	1.789820
H	1.746210	-4.658651	0.242567
H	0.561349	-4.661364	1.561745

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	1.729005
Cl2	C16	1.727351
O3	C19	1.416185
O3	N4	1.363470
N4	C7	1.271938
N5	C18	1.328208
N5	C13	1.327860
C6	C9	1.504811
C6	C7	1.502691
C6	H21	1.091964
C6	H20	1.089778
C7	C8	1.481189
C8	C11	1.390978
C8	C10	1.389289
C9	C13	1.389708
C9	C12	1.389474
C10	C14	1.385136
C11	C15	1.384538
C11	H22	1.081727
C12	C17	1.384470
C12	H23	1.083086
C13	H24	1.085033
C14	C16	1.384864
C14	H25	1.081115
C15	C16	1.385740
C15	H26	1.080688
C17	C18	1.385780
C17	H27	1.081013
C18	H28	1.083443
C19	H29	1.091912
C19	H30	1.091735
C19	H31	1.088056

Solvation input


CPCM Dielectric	-0.02196907Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85687295	Eh
Nuclear Repulsion	1616.05543449	Eh
Electronic Energy	-3261.91230744	Eh
One Electron Energy	-5468.06390826	Eh
Two Electron Energy	2206.15160082	Eh
Potential Energy	-3287.31620761	Eh
Kinetic Energy	1641.45933466	Eh
Virial Ratio	2.00267904
Dispersion correction	-0.015695470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.40589	-21.29614	1.10976
y	-3.77725	2.95178	-0.82546
z	9.43367	-8.85102	0.58265
μ [Debye]			3.81476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85687295	Eh
Final Single Point Energy	-1645.87256842
CPCM Dielectric	-0.02196907	Eh
Nuclear Repulsion	1616.05543449	Eh
Dispersion correction	-0.015695470	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License