fenoxanil_CONF261_water

Title:	fenoxanil_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399961
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_CONF261_water
Cl	2.664132	-2.967495	-0.739110
Cl	5.136227	1.773445	-0.175666
O	0.512615	-1.725670	0.648409
O	-1.093097	-0.245491	-0.912993
N	-2.403645	0.372107	0.821722
N	-1.892286	2.987356	-1.272117
C	-3.307358	1.244208	0.087985
C	-4.220471	0.458471	-0.897856
C	-4.099700	2.053441	1.117516
C	-5.213585	1.372468	-1.606271
C	-4.944374	-0.686941	-0.204160
C	-1.412460	-0.335114	0.262318
C	-0.703876	-1.294350	1.220530
C	-2.493057	2.200997	-0.683820
C	-1.552894	-2.532772	1.446669
C	1.530135	-0.858723	0.498235
C	2.661039	-1.339344	-0.166849
C	1.546583	0.452017	0.961024
C	3.770321	-0.542166	-0.378135
C	2.653567	1.262219	0.756372
C	3.755263	0.763094	0.087597
H	-3.566653	0.027865	-1.659483
H	-2.620350	0.218800	1.797304
H	-4.729887	2.795147	0.634265
H	-4.735652	1.391683	1.704600
H	-3.425157	2.573418	1.796348
H	-5.719186	0.815470	-2.395144
H	-5.982105	1.745088	-0.927976
H	-4.733985	2.232048	-2.077854
H	-5.529614	-1.238791	-0.940352
H	-4.258773	-1.397207	0.258216
H	-5.637540	-0.334012	0.561045
H	-0.528508	-0.800600	2.183125
H	-2.489702	-2.263754	1.931555
H	-1.030605	-3.229733	2.100754
H	-1.783054	-3.035471	0.507525
H	0.703521	0.873550	1.490953
H	4.630885	-0.937065	-0.900475
H	2.641841	2.279128	1.122745

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	1.725795
Cl2	C21	1.731236
O3	C13	1.411811
O3	C16	1.345175
O4	C12	1.221221
N5	H23	1.011051
N5	C7	1.454520
N5	C12	1.339978
N6	C14	1.151251
C7	C9	1.530555
C7	C14	1.474522
C7	C8	1.556612
C8	H22	1.092234
C8	C11	1.522241
C8	C10	1.524309
C9	H26	1.089127
C9	H24	1.086644
C9	H25	1.089507
C10	H27	1.090046
C10	H29	1.091460
C10	H28	1.090666
C11	H31	1.090100
C11	H30	1.090423
C11	H32	1.091135
C12	C13	1.529835
C13	H33	1.095962
C13	C15	1.518440
C15	H36	1.089803
C15	H35	1.089205
C15	H34	1.088620
C16	C17	1.397239
C16	C18	1.390138
C17	C19	1.382259
C18	H37	1.081327
C18	C20	1.386984
C19	C21	1.385943
C19	H38	1.081367
C20	H39	1.080958
C20	C21	1.382071

Solvation input


CPCM Dielectric	-0.05810568Eh
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	-1762.90792719	Eh
Nuclear Repulsion	1952.00650437	Eh
Electronic Energy	-3714.91443156	Eh
One Electron Energy	-6296.92435285	Eh
Two Electron Energy	2582.00992129	Eh
Potential Energy	-3520.74892532	Eh
Kinetic Energy	1757.84099813	Eh
Virial Ratio	2.00288247
Dispersion correction	-0.021193844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.85946	53.19752	-3.66194
y	3.13443	-3.79638	-0.66194
z	8.21029	-4.49058	3.71971
μ [Debye]			13.37387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90792719	Eh
Final Single Point Energy	-1762.92912103
CPCM Dielectric	-0.05810568	Eh
Nuclear Repulsion	1952.00650437	Eh
Dispersion correction	-0.021193844	Eh

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