pyrifenox_E_CONF26_water

Title:	pyrifenox_E_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212987
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_CONF26_water
Cl	0.230323	0.068197	2.330650
Cl	-4.351535	-1.119314	-0.181454
O	3.627999	-1.745377	-0.036733
N	2.277356	-1.911441	0.088011
N	-0.495337	2.795771	-1.700137
C	2.249185	0.447466	-0.647309
C	1.627521	-0.854781	-0.196692
C	0.150684	-0.974281	-0.154483
C	1.304901	1.613143	-0.637578
C	-0.589561	-0.530707	0.935250
C	-0.538504	-1.481404	-1.250099
C	1.310360	2.545921	0.390430
C	0.379487	1.800167	-1.659137
C	-1.973931	-0.569169	0.942344
C	-1.921887	-1.535435	-1.271439
C	-2.625166	-1.070575	-0.172493
C	0.404949	3.594053	0.361441
C	-0.480197	3.671077	-0.699387
C	4.306316	-2.915531	0.382102
H	3.120994	0.668729	-0.028622
H	2.634298	0.291848	-1.660888
H	0.018248	-1.830046	-2.109811
H	2.017902	2.456321	1.204580
H	0.351915	1.108470	-2.495148
H	-2.530547	-0.219039	1.800142
H	-2.439435	-1.929056	-2.134690
H	0.384301	4.336749	1.146896
H	-1.204829	4.474437	-0.749500
H	5.366205	-2.721600	0.231192
H	4.019419	-3.785955	-0.211025
H	4.134702	-3.128816	1.439045

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	1.725699
Cl2	C16	1.727080
O3	C19	1.415909
O3	N4	1.366519
N4	C7	1.272742
N5	C18	1.329620
N5	C13	1.325981
C6	C7	1.511744
C6	C9	1.500190
C6	H21	1.095386
C6	H20	1.091688
C7	C8	1.482265
C8	C11	1.390154
C8	C10	1.390050
C9	C13	1.391025
C9	C12	1.388130
C10	C14	1.384922
C11	C15	1.384602
C11	H22	1.081956
C12	C17	1.385348
C12	H23	1.082351
C13	H24	1.085412
C14	C16	1.385055
C14	H25	1.080847
C15	C16	1.385055
C15	H26	1.080739
C17	C18	1.383753
C17	H27	1.081186
C18	H28	1.083047
C19	H31	1.091820
C19	H30	1.091672
C19	H29	1.088002

Solvation input


CPCM Dielectric	-0.02359998Eh
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	-1645.85522588	Eh
Nuclear Repulsion	1648.26075392	Eh
Electronic Energy	-3294.11597979	Eh
One Electron Energy	-5532.64728910	Eh
Two Electron Energy	2238.53130931	Eh
Potential Energy	-3287.31346277	Eh
Kinetic Energy	1641.45823690	Eh
Virial Ratio	2.00267871
Dispersion correction	-0.016810673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.59796	-19.26890	1.32906
y	1.36691	-1.44713	-0.08022
z	-6.39474	6.59287	0.19813
μ [Debye]			3.42162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85522588	Eh
Final Single Point Energy	-1645.87203655
CPCM Dielectric	-0.02359998	Eh
Nuclear Repulsion	1648.26075392	Eh
Dispersion correction	-0.016810673	Eh

Report data

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