fenoxanil_CONF6_water

Title:	fenoxanil_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399944
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_CONF6_water
Cl	1.702453	-2.490256	-1.669478
Cl	3.839332	2.372192	-0.858409
O	0.349220	-2.033344	0.797297
O	-1.994260	-0.154816	2.618165
N	-1.932778	-0.558922	0.394970
N	-1.741865	2.763686	1.071988
C	-2.723247	0.588524	-0.024624
C	-2.565766	0.743598	-1.563060
C	-4.189567	0.437638	0.385497
C	-1.118337	0.967034	-1.991955
C	-3.450657	1.848877	-2.124526
C	-1.567994	-0.789667	1.663462
C	-0.564732	-1.922722	1.878185
C	-2.166966	1.795733	0.615303
C	-1.277812	-3.254305	2.000386
C	1.152563	-0.990881	0.501659
C	1.878403	-1.082847	-0.688457
C	1.291569	0.159148	1.270839
C	2.711786	-0.063591	-1.108071
C	2.116493	1.194000	0.855191
C	2.819324	1.078096	-0.329158
H	-2.908846	-0.211626	-1.974989
H	-1.539522	-1.133993	-0.337088
H	-4.635719	-0.376770	-0.184814
H	-4.280305	0.211512	1.444773
H	-4.752786	1.347529	0.189365
H	-0.730373	1.919511	-1.626150
H	-0.439220	0.181554	-1.661286
H	-1.064785	0.991385	-3.080327
H	-3.214439	2.820218	-1.684984
H	-3.286028	1.930303	-3.198835
H	-4.511867	1.657167	-1.976076
H	-0.033807	-1.706736	2.810631
H	-0.564426	-4.045499	2.228229
H	-1.808430	-3.511385	1.083504
H	-1.999922	-3.210911	2.814474
H	0.770411	0.277619	2.210629
H	3.258586	-0.159610	-2.035921
H	2.201502	2.081636	1.466433

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	1.724576
Cl2	C21	1.730667
O3	C16	1.348885
O3	C13	1.419811
O4	C12	1.223191
N5	H23	1.010577
N5	C12	1.339919
N5	C7	1.455174
N6	C14	1.151610
C7	C9	1.530052
C7	C8	1.554231
C7	C14	1.475232
C8	C11	1.523128
C8	H22	1.095373
C8	C10	1.526082
C9	H26	1.087927
C9	H24	1.089755
C9	H25	1.086937
C10	H27	1.091578
C10	H29	1.089961
C10	H28	1.089734
C11	H31	1.089896
C11	H32	1.088557
C11	H30	1.092016
C12	C13	1.528546
C13	C15	1.515430
C13	H33	1.094526
C15	H34	1.089413
C15	H35	1.090100
C15	H36	1.089066
C16	C18	1.390513
C16	C17	1.397025
C17	C19	1.381841
C18	C20	1.387149
C18	H37	1.081132
C19	H38	1.081256
C19	C21	1.386261
C20	H39	1.081083
C20	C21	1.382059

Solvation input


CPCM Dielectric	-0.04086293Eh
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	-1762.90803086	Eh
Nuclear Repulsion	2050.00675486	Eh
Electronic Energy	-3812.91478573	Eh
One Electron Energy	-6491.64557103	Eh
Two Electron Energy	2678.73078530	Eh
Potential Energy	-3520.74379906	Eh
Kinetic Energy	1757.83576820	Eh
Virial Ratio	2.00288552
Dispersion correction	-0.024614124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.06513	33.86235	-1.20278
y	-0.70957	-1.49679	-2.20637
z	0.23704	-1.89375	-1.65671
μ [Debye]			7.65052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90803086	Eh
Final Single Point Energy	-1762.93264498
CPCM Dielectric	-0.04086293	Eh
Nuclear Repulsion	2050.00675486	Eh
Dispersion correction	-0.024614124	Eh

Report data

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