pyrifenox_E_CONF2_water

Title:	pyrifenox_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434361
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF2_water
Cl	0.056604	0.021019	-1.981393
Cl	-4.502761	-1.779370	0.156424
O	3.479960	-1.095651	0.267683
N	2.172699	-1.442586	0.094420
N	-0.356407	3.376013	0.219312
C	1.690053	0.515771	1.557818
C	1.360059	-0.683998	0.711755
C	-0.081470	-0.981419	0.533971
C	1.318605	1.754267	0.788721
C	-0.767171	-0.691123	-0.642023
C	-0.807729	-1.508073	1.597836
C	2.183307	2.311549	-0.145149
C	0.062979	2.332808	0.925183
C	-2.126361	-0.935053	-0.770158
C	-2.163688	-1.765173	1.497469
C	-2.808677	-1.475004	0.306154
C	1.762983	3.405127	-0.881790
C	0.483607	3.893632	-0.669403
C	4.319636	-1.982943	-0.447886
H	1.110430	0.463295	2.482283
H	2.741949	0.536590	1.835065
H	-0.299591	-1.727529	2.527922
H	3.170386	1.891864	-0.296100
H	-0.640509	1.927920	1.645633
H	-2.641015	-0.700913	-1.691258
H	-2.703972	-2.181995	2.335313
H	2.409124	3.869892	-1.613432
H	0.125591	4.745960	-1.234527
H	4.214703	-3.012745	-0.100339
H	5.338729	-1.650727	-0.260520
H	4.128005	-1.945646	-1.522150

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	1.726170
Cl2	C16	1.727709
O3	N4	1.363567
O3	C19	1.415762
N4	C7	1.271590
N5	C18	1.327918
N5	C13	1.327560
C6	H20	1.092407
C6	H21	1.088019
C6	C9	1.504445
C6	C7	1.504714
C7	C8	1.482590
C8	C11	1.391627
C8	C10	1.391912
C9	C12	1.389383
C9	C13	1.389219
C10	C14	1.386837
C11	C15	1.383763
C11	H22	1.082324
C12	C17	1.383917
C12	H23	1.083165
C13	H24	1.085301
C14	H25	1.080794
C14	C16	1.384034
C15	H26	1.080569
C15	C16	1.385439
C17	C18	1.385838
C17	H27	1.081113
C18	H28	1.083514
C19	H29	1.091921
C19	H30	1.088129
C19	H31	1.091859

Solvation input


CPCM Dielectric	-0.02342559Eh
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	-1645.85521825	Eh
Nuclear Repulsion	1644.64668892	Eh
Electronic Energy	-3290.50190717	Eh
One Electron Energy	-5525.55262077	Eh
Two Electron Energy	2235.05071360	Eh
Potential Energy	-3287.31585943	Eh
Kinetic Energy	1641.46064118	Eh
Virial Ratio	2.00267724
Dispersion correction	-0.016751553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.11723	-20.52776	1.58947
y	4.43996	-4.86752	-0.42756
z	6.29409	-5.55479	0.73930
μ [Debye]			4.58636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85521825	Eh
Final Single Point Energy	-1645.8719698
CPCM Dielectric	-0.02342559	Eh
Nuclear Repulsion	1644.64668892	Eh
Dispersion correction	-0.016751553	Eh

Report data

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