pyrifenox_E_CONF7_water

Title:	pyrifenox_E_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434336
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF7_water
Cl	0.141963	0.417525	1.916262
Cl	-4.524412	-1.793058	0.519958
O	3.402053	-1.111428	-0.312979
N	2.113378	-1.414066	0.007375
N	2.099348	3.428902	0.141483
C	1.520126	0.239429	-1.757197
C	1.255133	-0.780338	-0.684894
C	-0.165984	-1.037536	-0.351009
C	1.269270	1.608277	-1.183738
C	-0.766307	-0.536031	0.800216
C	-0.958240	-1.762367	-1.236042
C	0.037788	2.237798	-1.289321
C	2.258985	2.253501	-0.450857
C	-2.106322	-0.762456	1.078265
C	-2.295742	-2.009177	-0.981818
C	-2.854868	-1.503423	0.180473
C	-0.145984	3.463337	-0.668720
C	0.910785	4.014062	0.034757
C	4.293553	-1.834257	0.516311
H	2.535311	0.162323	-2.142160
H	0.840096	0.058201	-2.592091
H	-0.516494	-2.151035	-2.144428
H	-0.767997	1.779983	-1.849384
H	3.233247	1.789454	-0.342945
H	-2.555210	-0.363810	1.977021
H	-2.886588	-2.584471	-1.680105
H	-1.090269	3.985363	-0.728741
H	0.796547	4.972485	0.527225
H	4.175756	-2.913397	0.397388
H	4.168963	-1.573841	1.569390
H	5.295780	-1.552111	0.200317

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	1.726205
Cl2	C16	1.728154
O3	N4	1.361947
O3	C19	1.415972
N4	C7	1.271783
N5	C13	1.325865
N5	C18	1.329092
C6	H21	1.091940
C6	H20	1.088459
C6	C9	1.505167
C6	C7	1.503323
C7	C8	1.482297
C8	C11	1.391522
C8	C10	1.391838
C9	C13	1.390311
C9	C12	1.387081
C10	C14	1.387162
C11	C15	1.383639
C11	H22	1.082297
C12	C17	1.385952
C12	H23	1.082846
C13	H24	1.084514
C14	H25	1.080824
C14	C16	1.383974
C15	C16	1.385399
C15	H26	1.080586
C17	H27	1.080642
C17	C18	1.383813
C18	H28	1.083582
C19	H31	1.088080
C19	H29	1.092045
C19	H30	1.091932

Solvation input


CPCM Dielectric	-0.02388406Eh
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	-1645.85521425	Eh
Nuclear Repulsion	1641.36259286	Eh
Electronic Energy	-3287.21780712	Eh
One Electron Energy	-5518.77814244	Eh
Two Electron Energy	2231.56033533	Eh
Potential Energy	-3287.32491693	Eh
Kinetic Energy	1641.46970267	Eh
Virial Ratio	2.00267170
Dispersion correction	-0.016668216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41203	-19.00366	-0.59162
y	3.16340	-3.82196	-0.65856
z	-9.79525	8.21607	-1.57918
μ [Debye]			4.60166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85521425	Eh
Final Single Point Energy	-1645.87188247
CPCM Dielectric	-0.02388406	Eh
Nuclear Repulsion	1641.36259286	Eh
Dispersion correction	-0.016668216	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License