pyrifenox_E_CONF37_water

Title:	pyrifenox_E_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212978
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF37_water
Cl	-0.224887	-1.182030	2.851738
Cl	-4.507766	-1.838968	-0.300409
O	3.394183	-0.700116	-0.194244
N	2.118773	-1.170355	-0.245832
N	-0.073072	3.437044	-1.350955
C	1.565173	0.941060	0.934120
C	1.272446	-0.398754	0.310512
C	-0.144311	-0.805699	0.176338
C	1.414198	2.004851	-0.121398
C	-0.934470	-1.131844	1.274581
C	-0.741741	-0.825084	-1.080472
C	2.487942	2.463790	-0.874742
C	0.159653	2.534186	-0.407147
C	-2.274900	-1.453449	1.144901
C	-2.079210	-1.144904	-1.243508
C	-2.833560	-1.449500	-0.123142
C	2.260231	3.412955	-1.858357
C	0.965473	3.861417	-2.062707
C	4.285097	-1.628664	-0.785424
H	0.859187	1.128990	1.743177
H	2.564373	0.965621	1.366583
H	-0.150653	-0.573273	-1.950315
H	3.487846	2.091678	-0.692995
H	-0.701653	2.215509	0.170977
H	-2.866987	-1.708278	2.012364
H	-2.520598	-1.148485	-2.229870
H	3.070508	3.801617	-2.459218
H	0.758999	4.598163	-2.829826
H	5.273119	-1.177828	-0.723759
H	4.043436	-1.810429	-1.834452
H	4.295648	-2.579702	-0.249101

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	1.730159
Cl2	C16	1.728026
O3	C19	1.416130
O3	N4	1.360315
N4	C7	1.273246
N5	C18	1.328631
N5	C13	1.326683
C6	C7	1.506545
C6	C9	1.506175
C6	H20	1.090095
C6	H21	1.089049
C7	C8	1.480138
C8	C11	1.391715
C8	C10	1.391711
C9	C13	1.391306
C9	C12	1.389632
C10	C14	1.384557
C11	C15	1.384806
C11	H22	1.081398
C12	C17	1.385736
C12	H23	1.082270
C13	H24	1.085187
C14	C16	1.385659
C14	H25	1.080739
C15	C16	1.384573
C15	H26	1.080623
C17	C18	1.385379
C17	H27	1.081037
C18	H28	1.083466
C19	H31	1.091891
C19	H30	1.091741
C19	H29	1.087770

Solvation input


CPCM Dielectric	-0.02074239Eh
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	-1645.85656664	Eh
Nuclear Repulsion	1606.37950350	Eh
Electronic Energy	-3252.23607014	Eh
One Electron Energy	-5448.60142010	Eh
Two Electron Energy	2196.36534997	Eh
Potential Energy	-3287.30939409	Eh
Kinetic Energy	1641.45282746	Eh
Virial Ratio	2.00268283
Dispersion correction	-0.015616341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.45622	-21.83125	1.62497
y	9.62031	-9.60865	0.01166
z	-10.65515	10.32778	-0.32737
μ [Debye]			4.21344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85656664	Eh
CPCM Dielectric	-0.02074239	Eh
Nuclear Repulsion	1606.3795035	Eh
Dispersion correction	-0.015616341	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License