pyrifenox_E_CONF5_water

Title:	pyrifenox_E_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212964
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_CONF5_water
Cl	0.069609	0.218872	2.419169
Cl	-4.348641	-1.321375	-0.176806
O	3.608757	-1.756954	-0.148238
N	2.257991	-1.923917	-0.105323
N	0.368058	3.783849	0.177478
C	2.264774	0.539284	0.019279
C	1.619723	-0.824265	-0.010310
C	0.145919	-0.969148	-0.010557
C	1.348504	1.660751	-0.372915
C	-0.656607	-0.485072	1.018317
C	-0.486201	-1.594775	-1.081766
C	0.693949	1.676954	-1.599609
C	1.144629	2.746798	0.468728
C	-2.037360	-0.584556	0.980798
C	-1.863374	-1.715177	-1.145299
C	-2.626737	-1.197436	-0.112382
C	-0.126327	2.746350	-1.914840
C	-0.259020	3.772392	-0.993059
C	4.247679	-2.996753	-0.397292
H	2.684280	0.724474	1.011617
H	3.119994	0.524086	-0.661594
H	0.113211	-1.980653	-1.895094
H	0.826853	0.867162	-2.306944
H	1.646882	2.780612	1.429571
H	-2.638128	-0.201507	1.793664
H	-2.328946	-2.197687	-1.992920
H	-0.651618	2.789227	-2.858713
H	-0.893494	4.623008	-1.212246
H	3.949778	-3.419024	-1.358891
H	4.045566	-3.722899	0.392435
H	5.315084	-2.787533	-0.419777

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	1.727806
Cl2	C16	1.727560
O3	C19	1.416810
O3	N4	1.361722
N4	C7	1.275009
N5	C18	1.327974
N5	C13	1.327917
C6	C7	1.508719
C6	C9	1.500352
C6	H21	1.093261
C6	H20	1.093168
C7	C8	1.480908
C8	C11	1.392291
C8	C10	1.391747
C9	C12	1.390497
C9	C13	1.389038
C10	C14	1.384841
C11	C15	1.383885
C11	H22	1.081526
C12	C17	1.384136
C12	H23	1.083397
C13	H24	1.084722
C14	C16	1.384929
C14	H25	1.080925
C15	C16	1.384809
C15	H26	1.080756
C17	C18	1.385659
C17	H27	1.081048
C18	H28	1.083581
C19	H30	1.091699
C19	H29	1.091664
C19	H31	1.087949

Solvation input


CPCM Dielectric	-0.02306793Eh
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	-1645.85633608	Eh
Nuclear Repulsion	1639.00792404	Eh
Electronic Energy	-3284.86426011	Eh
One Electron Energy	-5513.84986329	Eh
Two Electron Energy	2228.98560318	Eh
Potential Energy	-3287.30956559	Eh
Kinetic Energy	1641.45322951	Eh
Virial Ratio	2.00268244
Dispersion correction	-0.016259544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.08843	-19.33936	0.74908
y	-0.12671	-0.86466	-0.99136
z	-10.82769	9.28229	-1.54540
μ [Debye]			5.04032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85633608	Eh
Final Single Point Energy	-1645.87259562
CPCM Dielectric	-0.02306793	Eh
Nuclear Repulsion	1639.00792404	Eh
Dispersion correction	-0.016259544	Eh

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