pyrifenox_E_CONF39_water

Title:	pyrifenox_E_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212976
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_CONF39_water
Cl	0.107346	-1.151968	2.840814
Cl	-4.522725	-1.356335	0.154705
O	3.443162	-1.115877	-0.495792
N	2.122271	-1.438148	-0.416349
N	1.722495	3.116290	-2.301682
C	1.868293	0.796425	0.655552
C	1.409992	-0.544738	0.144938
C	-0.047673	-0.809901	0.163858
C	1.376798	1.866707	-0.281466
C	-0.749586	-1.038601	1.342813
C	-0.770574	-0.772839	-1.024546
C	0.157428	2.504472	-0.091634
C	2.111771	2.214200	-1.409154
C	-2.123886	-1.211079	1.356696
C	-2.143925	-0.945525	-1.044513
C	-2.807161	-1.155324	0.152988
C	-0.262099	3.448010	-1.014783
C	0.553515	3.716858	-2.101300
C	4.166987	-2.173935	-1.099219
H	1.456242	0.966028	1.651407
H	2.951530	0.836186	0.750433
H	-0.248463	-0.593334	-1.954692
H	-0.456635	2.272550	0.770386
H	3.067485	1.734984	-1.595812
H	-2.647203	-1.389181	2.285554
H	-2.683956	-0.908144	-1.979927
H	-1.203469	3.966351	-0.896611
H	0.252671	4.450530	-2.839645
H	4.111244	-3.091748	-0.510192
H	5.203652	-1.845818	-1.141968
H	3.818387	-2.376437	-2.113786

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	1.729506
Cl2	C16	1.727301
O3	C19	1.416875
O3	N4	1.361956
N4	C7	1.273014
N5	C18	1.329417
N5	C13	1.327369
C6	C7	1.506481
C6	C9	1.505016
C6	H20	1.090999
C6	H21	1.088111
C7	C8	1.481707
C8	C11	1.391497
C8	C10	1.391014
C9	C13	1.390186
C9	C12	1.389116
C10	C14	1.385150
C11	C15	1.384309
C11	H22	1.081662
C12	C17	1.385089
C12	H23	1.083485
C13	H24	1.085301
C14	C16	1.385239
C14	H25	1.080906
C15	C16	1.384885
C15	H26	1.080754
C17	C18	1.384928
C17	H27	1.081120
C18	H28	1.083483
C19	H29	1.091989
C19	H31	1.091730
C19	H30	1.088192

Solvation input


CPCM Dielectric	-0.02089764Eh
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	-1645.85587876	Eh
Nuclear Repulsion	1614.50852626	Eh
Electronic Energy	-3260.36440502	Eh
One Electron Energy	-5464.59305049	Eh
Two Electron Energy	2204.22864547	Eh
Potential Energy	-3287.30751842	Eh
Kinetic Energy	1641.45163966	Eh
Virial Ratio	2.00268314
Dispersion correction	-0.015875748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80573	-19.13525	-0.32952
y	7.37797	-7.22664	0.15133
z	-11.19366	11.58415	0.39049
μ [Debye]			1.35450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85587876	Eh
Final Single Point Energy	-1645.87175451
CPCM Dielectric	-0.02089764	Eh
Nuclear Repulsion	1614.50852626	Eh
Dispersion correction	-0.015875748	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License