fenoxanil_CONF16_water

Title:	fenoxanil_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399970
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF16_water
Cl	2.172618	-1.749369	-1.896521
Cl	3.922270	2.662548	0.624896
O	0.464771	-2.059413	0.365831
O	-2.471858	-0.739348	1.792114
N	-1.800384	-0.695448	-0.364455
N	-5.128158	-0.043786	-0.046662
C	-2.656332	0.392299	-0.810998
C	-2.158179	1.761209	-0.264283
C	-2.705467	0.345969	-2.340625
C	-3.135319	2.897453	-0.539392
C	-0.777379	2.104091	-0.811899
C	-1.726892	-1.125762	0.901958
C	-0.685784	-2.210063	1.181706
C	-4.029194	0.138173	-0.338232
C	-1.265529	-3.581897	0.897838
C	1.227479	-0.954522	0.500803
C	2.122082	-0.686306	-0.538010
C	1.181993	-0.077158	1.578257
C	2.955643	0.415875	-0.506558
C	2.009710	1.035560	1.618822
C	2.888852	1.275068	0.579193
H	-2.077860	1.650851	0.819622
H	-1.160142	-1.069262	-1.050960
H	-3.109705	-0.604962	-2.685170
H	-3.330667	1.143857	-2.734537
H	-1.703091	0.460135	-2.751926
H	-2.750948	3.817788	-0.099171
H	-3.265311	3.078569	-1.607254
H	-4.119100	2.721523	-0.102427
H	-0.818406	2.391891	-1.863367
H	-0.370103	2.951233	-0.259503
H	-0.066773	1.283293	-0.714571
H	-0.424767	-2.145935	2.241688
H	-2.159673	-3.734206	1.500505
H	-0.548368	-4.356885	1.164921
H	-1.533737	-3.696838	-0.151894
H	0.509919	-0.238312	2.410115
H	3.638937	0.601624	-1.323937
H	1.956983	1.705348	2.465858

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	C17	1.725749
Cl2	C21	1.730648
O3	C16	1.349342
O3	C13	1.418494
O4	C12	1.223384
N5	H23	1.010414
N5	C12	1.339542
N5	C7	1.454387
N6	C14	1.151453
C7	C9	1.531117
C7	C8	1.555946
C7	C14	1.474055
C8	C10	1.523659
C8	H22	1.092465
C8	C11	1.524487
C9	H25	1.087505
C9	H26	1.089477
C9	H24	1.089215
C10	H27	1.090207
C10	H29	1.090740
C10	H28	1.090885
C11	H31	1.090259
C11	H32	1.090020
C11	H30	1.090916
C12	C13	1.529011
C13	H33	1.093528
C13	C15	1.516118
C15	H34	1.088990
C15	H36	1.089534
C15	H35	1.089155
C16	C17	1.396920
C16	C18	1.390232
C17	C19	1.382250
C18	H37	1.081500
C18	C20	1.387408
C19	H38	1.081435
C19	C21	1.386192
C20	C21	1.382419
C20	H39	1.081141

Solvation input


CPCM Dielectric	-0.04233111Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1762.90841217	Eh
Nuclear Repulsion	2035.63159398	Eh
Electronic Energy	-3798.54000616	Eh
One Electron Energy	-6462.12704240	Eh
Two Electron Energy	2663.58703624	Eh
Potential Energy	-3520.73890977	Eh
Kinetic Energy	1757.83049760	Eh
Virial Ratio	2.00288874
Dispersion correction	-0.024425058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.58285	29.50668	1.92383
y	4.14580	-4.14020	0.00560
z	-2.37576	1.06185	-1.31391
μ [Debye]			5.92162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90841217	Eh
Final Single Point Energy	-1762.93283723
CPCM Dielectric	-0.04233111	Eh
Nuclear Repulsion	2035.63159398	Eh
Dispersion correction	-0.024425058	Eh

Report data

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