pyrifenox_Z_CONF19_octanol

Title:	pyrifenox_Z_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212883
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_Z_CONF19_octanol
Cl	-0.558555	-1.403683	-2.676840
Cl	-4.477803	0.988516	0.091513
O	0.585305	-2.874805	0.935405
N	1.563090	-2.145646	0.329425
N	3.609804	2.054826	1.804835
C	2.137885	-0.161756	-0.848443
C	1.136556	-1.070055	-0.190345
C	-0.269500	-0.607136	-0.113920
C	2.377078	1.055267	0.004748
C	-1.120108	-0.679293	-1.209976
C	-0.759636	-0.041003	1.058591
C	1.614325	2.210038	-0.116226
C	3.359441	1.039801	0.990151
C	-2.417162	-0.193964	-1.164082
C	-2.050264	0.452301	1.134956
C	-2.865772	0.372039	0.017253
C	1.863574	3.276919	0.732907
C	2.871036	3.150781	1.675679
C	1.147965	-4.009491	1.565369
H	3.069310	-0.708496	-0.999687
H	1.773976	0.139628	-1.833170
H	-0.117904	0.024308	1.927241
H	0.837525	2.281111	-0.868202
H	3.976751	0.155605	1.119022
H	-3.061726	-0.260461	-2.029606
H	-2.411176	0.892694	2.053831
H	1.290274	4.191451	0.665244
H	3.093992	3.968200	2.352222
H	0.319171	-4.536623	2.035153
H	1.869742	-3.730547	2.336873
H	1.630892	-4.678133	0.848713

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	1.729674
Cl2	C16	1.727484
O3	C19	1.414551
O3	N4	1.361965
N4	C7	1.268459
N5	C18	1.327997
N5	C13	1.325393
C6	C9	1.505421
C6	C7	1.503582
C6	H21	1.092222
C6	H20	1.090574
C7	C8	1.482271
C8	C11	1.391230
C8	C10	1.389273
C9	C13	1.391508
C9	C12	1.389217
C10	C14	1.385640
C11	C15	1.383800
C11	H22	1.081960
C12	C17	1.386141
C12	H23	1.083484
C13	H24	1.086040
C14	C16	1.384616
C14	H25	1.081211
C15	C16	1.385913
C15	H26	1.080988
C17	C18	1.385536
C17	H27	1.081490
C18	H28	1.084248
C19	H30	1.092699
C19	H31	1.092656
C19	H29	1.088790

Solvation input


CPCM Dielectric	-0.01901242Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86337623	Eh
Nuclear Repulsion	1617.06864190	Eh
Electronic Energy	-3262.93201813	Eh
One Electron Energy	-5469.69344761	Eh
Two Electron Energy	2206.76142948	Eh
Potential Energy	-3287.32090771	Eh
Kinetic Energy	1641.45753148	Eh
Virial Ratio	2.00268411
Dispersion correction	-0.015770120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.30865	-18.90040	-0.59176
y	-1.41267	1.69441	0.28174
z	10.53534	-10.71069	-0.17535
μ [Debye]			1.72450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86337623	Eh
Final Single Point Energy	-1645.87914635
CPCM Dielectric	-0.01901242	Eh
Nuclear Repulsion	1617.0686419	Eh
Dispersion correction	-0.015770120	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License