fenoxanil_CONF5_water

Title:	fenoxanil_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399945
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_CONF5_water
Cl	1.757653	-2.491656	-1.649547
Cl	3.879726	2.372115	-0.804752
O	0.352062	-2.026791	0.785022
O	-2.067224	-0.202088	2.580633
N	-1.919834	-0.551379	0.353594
N	-1.941080	2.771079	1.120766
C	-2.746330	0.570983	-0.064405
C	-2.529785	0.780976	-1.589285
C	-4.219847	0.335610	0.275266
C	-1.078880	1.096027	-1.941407
C	-3.449253	1.850842	-2.162858
C	-1.592236	-0.803817	1.627360
C	-0.572714	-1.919636	1.855896
C	-2.281709	1.785731	0.631832
C	-1.266917	-3.260852	1.983990
C	1.163333	-0.986279	0.505534
C	1.913419	-1.081283	-0.668989
C	1.288241	0.164049	1.276535
C	2.755533	-0.063080	-1.073546
C	2.122844	1.197175	0.876313
C	2.847490	1.080023	-0.294766
H	-2.800544	-0.179323	-2.041459
H	-1.492531	-1.099656	-0.379958
H	-4.601953	-0.479929	-0.338343
H	-4.343965	0.071031	1.322415
H	-4.817918	1.223757	0.082662
H	-0.970860	1.132337	-3.025336
H	-0.772040	2.068187	-1.551485
H	-0.370270	0.352295	-1.577065
H	-3.241586	1.970805	-3.226096
H	-4.503574	1.596934	-2.068170
H	-3.287512	2.821278	-1.689004
H	-0.053389	-1.689778	2.791608
H	-0.542458	-4.038554	2.222737
H	-1.786916	-3.533588	1.065807
H	-1.994746	-3.223321	2.793059
H	0.746421	0.284553	2.204458
H	3.321235	-0.160975	-1.989770
H	2.196801	2.085510	1.487820

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	1.724792
Cl2	C21	1.730635
O3	C16	1.348681
O3	C13	1.418966
O4	C12	1.223283
N5	H23	1.010591
N5	C12	1.339226
N5	C7	1.455168
N6	C14	1.151519
C7	C9	1.530369
C7	C8	1.554428
C7	C14	1.475206
C8	C11	1.522833
C8	H22	1.095420
C8	C10	1.525901
C9	H26	1.087929
C9	H24	1.089782
C9	H25	1.087165
C10	H28	1.091460
C10	H27	1.089903
C10	H29	1.089959
C11	H32	1.091991
C11	H31	1.088590
C11	H30	1.089950
C12	C13	1.528629
C13	C15	1.515647
C13	H33	1.094573
C15	H34	1.089340
C15	H35	1.089883
C15	H36	1.088915
C16	C18	1.390431
C16	C17	1.396839
C17	C19	1.381868
C18	C20	1.387115
C18	H37	1.081264
C19	H38	1.081235
C19	C21	1.386232
C20	H39	1.080995
C20	C21	1.382122

Solvation input


CPCM Dielectric	-0.04115762Eh
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	-1762.90845418	Eh
Nuclear Repulsion	2044.97743897	Eh
Electronic Energy	-3807.88589314	Eh
One Electron Energy	-6481.47513572	Eh
Two Electron Energy	2673.58924258	Eh
Potential Energy	-3520.74385834	Eh
Kinetic Energy	1757.83540416	Eh
Virial Ratio	2.00288596
Dispersion correction	-0.024398275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.98439	33.98141	-1.00298
y	-0.58144	-1.60036	-2.18180
z	-0.25280	-1.48468	-1.73748
μ [Debye]			7.53379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90845418	Eh
Final Single Point Energy	-1762.93285245
CPCM Dielectric	-0.04115762	Eh
Nuclear Repulsion	2044.97743897	Eh
Dispersion correction	-0.024398275	Eh

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