pyrifenox_E_CONF64_water

Title:	pyrifenox_E_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212948
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_CONF64_water
Cl	-0.629065	-2.108837	-2.147689
Cl	-4.460158	-1.939099	1.592492
O	3.208297	-0.416700	0.026146
N	1.998826	-0.876673	0.443602
N	2.952251	3.741518	-0.416176
C	1.161102	0.567976	-1.379867
C	1.031280	-0.419134	-0.247485
C	-0.317086	-0.822085	0.207418
C	1.410363	1.948341	-0.829740
C	-1.175200	-1.563732	-0.600113
C	-0.775200	-0.446622	1.466880
C	0.394369	2.681765	-0.227258
C	2.669023	2.535128	-0.892504
C	-2.449330	-1.915496	-0.189449
C	-2.044990	-0.782923	1.905945
C	-2.870883	-1.512576	1.067536
C	0.677300	3.939379	0.279691
C	1.969681	4.423716	0.162104
C	4.242436	-0.935315	0.842935
H	1.967700	0.277985	-2.054594
H	0.242492	0.575373	-1.965733
H	-0.129172	0.131000	2.114013
H	-0.610661	2.282270	-0.161776
H	3.486745	2.002329	-1.363985
H	-3.093782	-2.498511	-0.832179
H	-2.381040	-0.474784	2.885754
H	-0.089474	4.537744	0.751573
H	2.220987	5.405411	0.545487
H	4.128720	-0.627453	1.884090
H	5.170567	-0.522866	0.452991
H	4.291260	-2.024938	0.793484

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	1.729276
Cl2	C16	1.727222
O3	C19	1.416174
O3	N4	1.359656
N4	C7	1.274005
N5	C18	1.328625
N5	C13	1.327586
C6	C7	1.507823
C6	C9	1.506711
C6	H20	1.090849
C6	H21	1.089559
C7	C8	1.478985
C8	C10	1.392302
C8	C11	1.391792
C9	C12	1.390374
C9	C13	1.390138
C10	C14	1.384121
C11	C15	1.385007
C11	H22	1.081564
C12	C17	1.385150
C12	H23	1.083499
C13	H24	1.083900
C14	C16	1.385663
C14	H25	1.080892
C15	C16	1.384710
C15	H26	1.080696
C17	C18	1.385156
C17	H27	1.081044
C18	H28	1.083449
C19	H31	1.091837
C19	H29	1.091657
C19	H30	1.087933

Solvation input


CPCM Dielectric	-0.02153959Eh
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	-1645.85680838	Eh
Nuclear Repulsion	1595.34371791	Eh
Electronic Energy	-3241.20052630	Eh
One Electron Energy	-5426.26710810	Eh
Two Electron Energy	2185.06658180	Eh
Potential Energy	-3287.30771790	Eh
Kinetic Energy	1641.45090952	Eh
Virial Ratio	2.00268415
Dispersion correction	-0.015327192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09136	-21.79801	-0.70665
y	14.19214	-14.05541	0.13674
z	3.51886	-3.15989	0.35896
μ [Debye]			2.04439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85680838	Eh
Final Single Point Energy	-1645.87213557
CPCM Dielectric	-0.02153959	Eh
Nuclear Repulsion	1595.34371791	Eh
Dispersion correction	-0.015327192	Eh

Report data

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