fenoxanil_CONF40_water

Title:	fenoxanil_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399952
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_CONF40_water
Cl	1.471960	-2.340728	-1.787308
Cl	4.022702	2.289768	-0.820119
O	0.382390	-1.995444	0.826443
O	-1.788975	0.028920	2.673460
N	-1.860305	-0.453564	0.463096
N	-1.180849	2.818114	0.829994
C	-2.573229	0.739023	0.023840
C	-2.557497	0.747464	-1.533140
C	-3.987695	0.821500	0.599035
C	-3.029748	2.070408	-2.122100
C	-3.374032	-0.402586	-2.114802
C	-1.447497	-0.659852	1.723219
C	-0.508690	-1.850507	1.923449
C	-1.796483	1.906847	0.487996
C	-1.287689	-3.144459	2.044279
C	1.220116	-0.980797	0.526516
C	1.828637	-1.025369	-0.729818
C	1.503709	0.094945	1.360322
C	2.697198	-0.034188	-1.146678
C	2.363763	1.102583	0.948367
C	2.953529	1.032777	-0.299483
H	-1.510219	0.607411	-1.822559
H	-1.477033	-1.039411	-0.266197
H	-4.517398	1.682357	0.193830
H	-4.543062	-0.078417	0.341545
H	-3.976747	0.915968	1.681515
H	-4.077495	2.269839	-1.894324
H	-2.439010	2.920511	-1.780000
H	-2.936147	2.032119	-3.207453
H	-4.441558	-0.269629	-1.936644
H	-3.226452	-0.433313	-3.194248
H	-3.087891	-1.380400	-1.726474
H	0.044162	-1.672366	2.850282
H	-2.000561	-3.070103	2.864393
H	-0.614053	-3.972323	2.262474
H	-1.837506	-3.370574	1.130913
H	1.072034	0.171150	2.348840
H	3.155143	-0.091577	-2.124666
H	2.566606	1.931264	1.612298

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	1.725014
Cl2	C21	1.730381
O3	C13	1.420723
O3	C16	1.349537
O4	C12	1.222281
N5	C7	1.457213
N5	C12	1.341967
N5	H23	1.010931
N6	C14	1.151684
C7	C8	1.557082
C7	C14	1.477358
C7	C9	1.529172
C8	H22	1.095522
C8	C10	1.523179
C8	C11	1.525672
C9	H26	1.086649
C9	H24	1.088968
C9	H25	1.088386
C10	H29	1.090054
C10	H27	1.090609
C10	H28	1.090266
C11	H31	1.089921
C11	H30	1.090426
C11	H32	1.090319
C12	C13	1.529415
C13	H33	1.093800
C13	C15	1.515174
C15	H35	1.089382
C15	H36	1.089800
C15	H34	1.089175
C16	C17	1.396660
C16	C18	1.390280
C17	C19	1.382248
C18	C20	1.387348
C18	H37	1.081350
C19	H38	1.081419
C19	C21	1.386311
C20	H39	1.081047
C20	C21	1.381965

Solvation input


CPCM Dielectric	-0.04038282Eh
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	-1762.90632825	Eh
Nuclear Repulsion	2034.63057733	Eh
Electronic Energy	-3797.53690558	Eh
One Electron Energy	-6461.04484236	Eh
Two Electron Energy	2663.50793678	Eh
Potential Energy	-3520.73508268	Eh
Kinetic Energy	1757.82875443	Eh
Virial Ratio	2.00288855
Dispersion correction	-0.023271595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.14759	37.60501	-1.54257
y	-2.70559	0.51330	-2.19230
z	1.08773	-2.46857	-1.38084
μ [Debye]			7.66444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90632825	Eh
Final Single Point Energy	-1762.92959984
CPCM Dielectric	-0.04038282	Eh
Nuclear Repulsion	2034.63057733	Eh
Dispersion correction	-0.023271595	Eh

Report data

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