fenoxanil_CONF14_water

Title:	fenoxanil_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399972
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_CONF14_water
Cl	1.655500	-2.394090	-1.660580
Cl	3.833502	2.442050	-0.806408
O	0.317114	-1.954076	0.814397
O	-2.103663	-0.121042	2.602961
N	-1.917550	-0.441550	0.374222
N	-1.789419	2.869241	1.173918
C	-2.688199	0.719020	-0.039555
C	-2.468999	0.971724	-1.558516
C	-4.175227	0.587758	0.303181
C	-3.091965	-0.118437	-2.423737
C	-0.998401	1.164159	-1.921158
C	-1.615337	-0.713445	1.651071
C	-0.611106	-1.841701	1.881909
C	-2.166819	1.906730	0.666894
C	-1.322531	-3.174771	2.000940
C	1.129004	-0.914871	0.529479
C	1.849965	-1.000180	-0.663437
C	1.276861	0.226278	1.309559
C	2.688162	0.017488	-1.076419
C	2.107804	1.259513	0.901269
C	2.805015	1.150884	-0.287052
H	-2.996094	1.906594	-1.767347
H	-1.468601	-0.979153	-0.353856
H	-4.337224	0.576967	1.378412
H	-4.731955	1.424453	-0.117952
H	-4.573555	-0.336774	-0.109205
H	-2.643244	-1.098140	-2.249406
H	-4.167240	-0.207111	-2.277555
H	-2.928352	0.123848	-3.473777
H	-0.428142	0.236214	-1.854329
H	-0.925388	1.504401	-2.954123
H	-0.502220	1.911407	-1.299902
H	-0.094094	-1.621431	2.820976
H	-1.848521	-3.431650	1.081891
H	-2.047929	-3.133836	2.812037
H	-0.609405	-3.965054	2.231162
H	0.755015	0.338572	2.250023
H	3.230599	-0.072905	-2.007463
H	2.201165	2.141038	1.519909

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	1.724847
Cl2	C21	1.730499
O3	C16	1.349181
O3	C13	1.419085
O4	C12	1.222906
N5	C12	1.340001
N5	H23	1.010282
N5	C7	1.453284
N6	C14	1.151491
C7	C14	1.477011
C7	C9	1.531649
C7	C8	1.555362
C8	C10	1.524843
C8	H22	1.093353
C8	C11	1.526826
C9	H24	1.087420
C9	H25	1.089659
C9	H26	1.087882
C10	H29	1.089979
C10	H27	1.091586
C10	H28	1.088783
C11	H32	1.091116
C11	H31	1.090006
C11	H30	1.091212
C12	C13	1.527982
C13	C15	1.515708
C13	H33	1.094380
C15	H36	1.089081
C15	H34	1.089635
C15	H35	1.088924
C16	C18	1.390183
C16	C17	1.396464
C17	C19	1.381585
C18	C20	1.387351
C18	H37	1.081391
C19	H38	1.081319
C19	C21	1.386125
C20	H39	1.080980
C20	C21	1.382031

Solvation input


CPCM Dielectric	-0.04066369Eh
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	-1762.90759470	Eh
Nuclear Repulsion	2060.32369138	Eh
Electronic Energy	-3823.23128607	Eh
One Electron Energy	-6512.08252414	Eh
Two Electron Energy	2688.85123806	Eh
Potential Energy	-3520.74197042	Eh
Kinetic Energy	1757.83437572	Eh
Virial Ratio	2.00288606
Dispersion correction	-0.025130131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.71740	32.71074	-1.00666
y	-4.50373	2.42491	-2.07881
z	-0.72132	-1.02906	-1.75038
μ [Debye]			7.36625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.9075947	Eh
Final Single Point Energy	-1762.93272483
CPCM Dielectric	-0.04066369	Eh
Nuclear Repulsion	2060.32369138	Eh
Dispersion correction	-0.025130131	Eh

Report data

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