pyrifenox_E_CONF6_water

Title:	pyrifenox_E_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212953
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_CONF6_water
Cl	-0.226540	0.001428	-1.969817
Cl	-4.492327	-1.658690	0.798090
O	3.451552	-1.217410	-0.144503
N	2.121497	-1.519426	-0.148439
N	1.762449	3.273180	-1.243716
C	1.883792	0.503273	1.288697
C	1.414968	-0.709815	0.531579
C	-0.044593	-0.969898	0.553541
C	1.411149	1.734421	0.564763
C	-0.878282	-0.668864	-0.519352
C	-0.628261	-1.476416	1.710861
C	0.216849	2.366694	0.879513
C	2.135760	2.232349	-0.512941
C	-2.248168	-0.876082	-0.455242
C	-1.990641	-1.700969	1.800419
C	-2.787483	-1.395305	0.708983
C	-0.191703	3.450398	0.118027
C	0.612221	3.862492	-0.930533
C	4.167497	-2.158594	-0.923035
H	1.456224	0.475482	2.293351
H	2.966415	0.513429	1.397777
H	-0.000444	-1.707307	2.561733
H	-0.386367	2.020708	1.709994
H	3.071999	1.759675	-0.792217
H	-2.880406	-0.632767	-1.297577
H	-2.419482	-2.105347	2.706213
H	-1.116026	3.968021	0.333275
H	0.319352	4.707338	-1.542365
H	5.213088	-1.862332	-0.867911
H	3.851597	-2.145603	-1.968064
H	4.067118	-3.172481	-0.530402

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	1.725662
Cl2	C16	1.727369
O3	C19	1.415810
O3	N4	1.363919
N4	C7	1.271644
N5	C18	1.329811
N5	C13	1.325414
C6	C7	1.504861
C6	C9	1.504393
C6	H20	1.092207
C6	H21	1.088152
C7	C8	1.482715
C8	C10	1.391675
C8	C11	1.391624
C9	C13	1.390841
C9	C12	1.387512
C10	C14	1.386952
C11	C15	1.383663
C11	H22	1.082335
C12	C17	1.386070
C12	H23	1.083178
C13	H24	1.085338
C14	C16	1.384151
C14	H25	1.080951
C15	C16	1.385504
C15	H26	1.080689
C17	C18	1.384050
C17	H27	1.081036
C18	H28	1.083455
C19	H31	1.091881
C19	H30	1.091809
C19	H29	1.088150

Solvation input


CPCM Dielectric	-0.02403747Eh
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	-1645.85518635	Eh
Nuclear Repulsion	1643.77950345	Eh
Electronic Energy	-3289.63468980	Eh
One Electron Energy	-5523.60727818	Eh
Two Electron Energy	2233.97258838	Eh
Potential Energy	-3287.31513639	Eh
Kinetic Energy	1641.45995004	Eh
Virial Ratio	2.00267764
Dispersion correction	-0.016730348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86440	-20.04209	-0.17769
y	3.96506	-4.32846	-0.36340
z	5.36232	-3.54381	1.81851
μ [Debye]			4.73527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85518635	Eh
Final Single Point Energy	-1645.8719167
CPCM Dielectric	-0.02403747	Eh
Nuclear Repulsion	1643.77950345	Eh
Dispersion correction	-0.016730348	Eh

Report data

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