pyrifenox_E_CONF50_water

Title:	pyrifenox_E_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212963
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_E_CONF50_water
Cl	-0.281439	-1.118628	2.870189
Cl	-4.525074	-2.101844	-0.248045
O	3.298837	-0.549572	-0.216692
N	2.045941	-1.076304	-0.268623
N	0.153909	3.456573	-1.602424
C	1.433455	0.997119	0.937209
C	1.172955	-0.346005	0.303237
C	-0.223971	-0.817492	0.184192
C	1.442353	2.056124	-0.134713
C	-0.994239	-1.152565	1.294425
C	-0.821610	-0.906783	-1.069848
C	2.617564	2.559534	-0.678340
C	0.242408	2.549792	-0.638231
C	-2.315260	-1.549949	1.177967
C	-2.140601	-1.301412	-1.218831
C	-2.875569	-1.613998	-0.087756
C	2.539399	3.514746	-1.679493
C	1.288848	3.924534	-2.111353
C	4.220956	-1.408518	-0.862440
H	0.648288	1.220878	1.658474
H	2.378186	0.995149	1.480767
H	-0.245525	-0.649182	-1.948186
H	3.580060	2.220825	-0.318328
H	-0.698623	2.196510	-0.228655
H	-2.890962	-1.812436	2.054271
H	-2.583668	-1.357290	-2.202986
H	3.431666	3.936703	-2.120695
H	1.198527	4.666156	-2.895984
H	4.277677	-2.384107	-0.375622
H	5.190204	-0.920420	-0.787854
H	3.975089	-1.547119	-1.917090

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	1.729817
Cl2	C16	1.727586
O3	C19	1.416009
O3	N4	1.360107
N4	C7	1.273760
N5	C18	1.328940
N5	C13	1.326556
C6	C7	1.507900
C6	C9	1.506847
C6	H21	1.089943
C6	H20	1.089394
C7	C8	1.479146
C8	C10	1.392194
C8	C11	1.392035
C9	C13	1.391800
C9	C12	1.389271
C10	C14	1.384403
C11	C15	1.384798
C11	H22	1.081531
C12	C17	1.385946
C12	H23	1.082003
C13	H24	1.085403
C14	C16	1.385678
C14	H25	1.080852
C15	C16	1.384637
C15	H26	1.080737
C17	C18	1.385030
C17	H27	1.081132
C18	H28	1.083424
C19	H29	1.091780
C19	H31	1.091763
C19	H30	1.087770

Solvation input


CPCM Dielectric	-0.02077156Eh
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	-1645.85669580	Eh
Nuclear Repulsion	1600.57564384	Eh
Electronic Energy	-3246.43233965	Eh
One Electron Energy	-5436.97876493	Eh
Two Electron Energy	2190.54642529	Eh
Potential Energy	-3287.30570758	Eh
Kinetic Energy	1641.44901178	Eh
Virial Ratio	2.00268524
Dispersion correction	-0.015451279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.68223	-22.10836	1.57387
y	10.62934	-10.58545	0.04389
z	-10.68141	10.55728	-0.12414
μ [Debye]			4.01443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8566958	Eh
Final Single Point Energy	-1645.87214708
CPCM Dielectric	-0.02077156	Eh
Nuclear Repulsion	1600.57564384	Eh
Dispersion correction	-0.015451279	Eh

Report data

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