pyrifenox_E_CONF60_water

Title:	pyrifenox_E_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212952
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_CONF60_water
Cl	-0.150566	-2.206084	-2.125923
Cl	-4.567679	-2.136822	0.902918
O	3.160676	-0.199891	0.610724
N	1.923191	-0.713351	0.839950
N	0.381912	3.942821	0.165364
C	1.353536	0.571848	-1.192555
C	1.072298	-0.359591	-0.040376
C	-0.310795	-0.827780	0.193664
C	1.484460	1.988919	-0.695592
C	-0.979062	-1.643138	-0.716043
C	-0.996035	-0.442499	1.342553
C	2.709339	2.636938	-0.606550
C	0.356583	2.698769	-0.295859
C	-2.285757	-2.052470	-0.513339
C	-2.302498	-0.838562	1.575188
C	-2.935979	-1.636485	0.637359
C	2.750207	3.939342	-0.134644
C	1.563926	4.545546	0.243447
C	4.052412	-0.576576	1.644210
H	2.261565	0.271685	-1.717107
H	0.537710	0.517916	-1.912759
H	-0.500033	0.191027	2.065386
H	3.618499	2.135674	-0.911853
H	-0.623782	2.237281	-0.363510
H	-2.781027	-2.689413	-1.232536
H	-2.815566	-0.521975	2.472143
H	3.685034	4.477251	-0.059452
H	1.565637	5.562735	0.616734
H	5.012710	-0.132874	1.390053
H	4.168560	-1.660435	1.706593
H	3.731798	-0.192691	2.614563

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	1.729473
Cl2	C16	1.727224
O3	C19	1.416043
O3	N4	1.359248
N4	C7	1.274417
N5	C18	1.329109
N5	C13	1.327039
C6	C7	1.508042
C6	C9	1.507383
C6	H20	1.090765
C6	H21	1.089575
C7	C8	1.478825
C8	C10	1.392464
C8	C11	1.392100
C9	C13	1.391323
C9	C12	1.388591
C10	C14	1.384230
C11	C15	1.384858
C11	H22	1.081601
C12	C17	1.385865
C12	H23	1.082149
C13	H24	1.085663
C14	C16	1.385618
C14	H25	1.080848
C15	C16	1.384739
C15	H26	1.080738
C17	C18	1.384810
C17	H27	1.081157
C18	H28	1.083522
C19	H30	1.091848
C19	H31	1.091671
C19	H29	1.087952

Solvation input


CPCM Dielectric	-0.02103745Eh
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	-1645.85635893	Eh
Nuclear Repulsion	1595.13729040	Eh
Electronic Energy	-3240.99364934	Eh
One Electron Energy	-5426.09371046	Eh
Two Electron Energy	2185.10006112	Eh
Potential Energy	-3287.30502796	Eh
Kinetic Energy	1641.44866903	Eh
Virial Ratio	2.00268524
Dispersion correction	-0.015296388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.14813	-21.68130	1.46683
y	15.57040	-15.50922	0.06118
z	5.96255	-5.99675	-0.03420
μ [Debye]			3.73263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85635893	Eh
Final Single Point Energy	-1645.87165532
CPCM Dielectric	-0.02103745	Eh
Nuclear Repulsion	1595.1372904	Eh
Dispersion correction	-0.015296388	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License