pyrifenox_E_CONF56_water

Title:	pyrifenox_E_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212957
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_CONF56_water
Cl	-0.633956	-2.122784	-2.151931
Cl	-4.458053	-1.723518	1.575760
O	3.273490	-0.494335	0.089867
N	2.042763	-0.923951	0.474771
N	2.805106	3.744318	-0.269578
C	1.278569	0.489891	-1.405956
C	1.103585	-0.470733	-0.257258
C	-0.262960	-0.819180	0.188335
C	1.401332	1.890428	-0.865160
C	-1.154052	-1.527400	-0.613731
C	-0.705224	-0.414883	1.445356
C	0.285096	2.592797	-0.424448
C	2.634935	2.523428	-0.763227
C	-2.445143	-1.811898	-0.202663
C	-1.988761	-0.688418	1.886462
C	-2.848852	-1.380443	1.050584
C	0.449227	3.864880	0.097648
C	1.727924	4.394261	0.157204
C	4.270034	-1.028295	0.942963
H	2.155078	0.230490	-2.000112
H	0.415651	0.434860	-2.068623
H	-0.033937	0.138260	2.088055
H	-0.704041	2.156908	-0.496951
H	3.528990	2.018488	-1.110392
H	-3.115992	-2.368487	-0.841818
H	-2.309668	-0.358201	2.864175
H	-0.397112	4.439595	0.446989
H	1.888467	5.387081	0.560089
H	5.219888	-0.648195	0.572947
H	4.289060	-2.119418	0.911619
H	4.136084	-0.700538	1.975704

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	1.729463
Cl2	C16	1.727147
O3	C19	1.416328
O3	N4	1.359195
N4	C7	1.274099
N5	C18	1.328492
N5	C13	1.327863
C6	C7	1.507622
C6	C9	1.506332
C6	H20	1.090219
C6	H21	1.089396
C7	C8	1.478991
C8	C11	1.392536
C8	C10	1.392455
C9	C12	1.390515
C9	C13	1.390272
C10	C14	1.384497
C11	C15	1.384508
C11	H22	1.081506
C12	C17	1.384817
C12	H23	1.083350
C13	H24	1.083892
C14	C16	1.385555
C14	H25	1.080902
C15	C16	1.384683
C15	H26	1.080716
C17	C18	1.385228
C17	H27	1.081030
C18	H28	1.083412
C19	H31	1.091751
C19	H30	1.091739
C19	H29	1.087939

Solvation input


CPCM Dielectric	-0.02113449Eh
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	-1645.85659751	Eh
Nuclear Repulsion	1599.25851892	Eh
Electronic Energy	-3245.11511644	Eh
One Electron Energy	-5434.08887940	Eh
Two Electron Energy	2188.97376296	Eh
Potential Energy	-3287.30867586	Eh
Kinetic Energy	1641.45207834	Eh
Virial Ratio	2.00268331
Dispersion correction	-0.015407992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05224	-21.71350	-0.66126
y	13.38414	-13.30622	0.07792
z	3.44982	-3.23443	0.21540
μ [Debye]			1.77878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85659751	Eh
Final Single Point Energy	-1645.87200551
CPCM Dielectric	-0.02113449	Eh
Nuclear Repulsion	1599.25851892	Eh
Dispersion correction	-0.015407992	Eh

Report data

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