pyrifenox_E_CONF52_water

Title:	pyrifenox_E_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212961
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_CONF52_water
Cl	-0.022494	-2.266562	-2.049062
Cl	-4.460808	-1.259556	0.775850
O	3.527464	-0.876311	0.662615
N	2.208854	-1.175184	0.830615
N	-0.327421	3.499623	-0.690763
C	1.829792	0.436106	-1.032172
C	1.439189	-0.568638	0.018644
C	-0.011736	-0.796017	0.218718
C	1.367710	1.801673	-0.601387
C	-0.782538	-1.511719	-0.691176
C	-0.657066	-0.232608	1.314922
C	2.095114	2.567136	0.301468
C	0.161097	2.320705	-1.055247
C	-2.150104	-1.664061	-0.533932
C	-2.022155	-0.368951	1.501666
C	-2.755172	-1.082010	0.567794
C	1.600394	3.802171	0.686697
C	0.387605	4.222511	0.164115
C	4.314643	-1.612459	1.581811
H	2.903489	0.432430	-1.208494
H	1.350648	0.171482	-1.976774
H	-0.080729	0.334925	2.033113
H	3.037653	2.204672	0.693973
H	-0.435910	1.752689	-1.761650
H	-2.727409	-2.228993	-1.252002
H	-2.502333	0.080958	2.358903
H	2.140815	4.429861	1.381184
H	-0.024912	5.182779	0.449853
H	4.056871	-1.377842	2.616476
H	5.346035	-1.317192	1.399893
H	4.222514	-2.689115	1.423984

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	1.729540
Cl2	C16	1.727427
O3	C19	1.416505
O3	N4	1.362454
N4	C7	1.272627
N5	C18	1.328400
N5	C13	1.327157
C6	C7	1.505422
C6	C9	1.504616
C6	H21	1.091732
C6	H20	1.088085
C7	C8	1.482199
C8	C11	1.391238
C8	C10	1.390781
C9	C13	1.389711
C9	C12	1.389315
C10	C14	1.384980
C11	C15	1.384533
C11	H22	1.081691
C12	C17	1.385085
C12	H23	1.083430
C13	H24	1.085387
C14	C16	1.385168
C14	H25	1.080765
C15	C16	1.384877
C15	H26	1.080668
C17	C18	1.385870
C17	H27	1.080908
C18	H28	1.083481
C19	H31	1.092056
C19	H29	1.091798
C19	H30	1.088139

Solvation input


CPCM Dielectric	-0.02125560Eh
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	-1645.85633337	Eh
Nuclear Repulsion	1615.16059693	Eh
Electronic Energy	-3261.01693030	Eh
One Electron Energy	-5466.17669215	Eh
Two Electron Energy	2205.15976184	Eh
Potential Energy	-3287.31040102	Eh
Kinetic Energy	1641.45406765	Eh
Virial Ratio	2.00268193
Dispersion correction	-0.015851926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.32364	-20.77996	1.54368
y	11.61574	-11.36646	0.24928
z	7.41101	-6.61227	0.79875
μ [Debye]			4.46307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85633337	Eh
Final Single Point Energy	-1645.8721853
CPCM Dielectric	-0.0212556	Eh
Nuclear Repulsion	1615.16059693	Eh
Dispersion correction	-0.015851926	Eh

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