fluindapyr_CONF22_octanol

Title:	fluindapyr_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422609
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF22_octanol
F	4.738702	1.843363	-0.712183
F	-2.116505	-2.138882	-1.275406
F	-2.465088	-0.421092	-2.569547
O	-1.283108	2.146068	0.851762
N	-0.517272	0.252579	-0.124736
N	-4.973411	0.273858	0.874470
N	-4.798471	-0.552099	-0.145804
C	4.156730	-0.758697	0.664230
C	3.238059	-1.981444	0.833758
C	1.808001	-1.453354	0.999871
C	3.193904	0.230225	0.041234
C	1.863584	-0.158348	0.214345
C	4.623538	-0.234136	2.025900
C	5.364636	-1.100403	-0.203990
C	0.772807	-2.495797	0.597177
C	0.830544	0.645563	-0.259957
C	3.465164	1.433673	-0.573580
C	1.141121	1.840210	-0.907608
C	2.455844	2.244112	-1.058411
C	-1.495807	1.042965	0.374507
C	-2.865595	0.497104	0.336939
C	-3.531508	-0.439890	-0.486983
C	-3.855302	0.932319	1.194001
C	-3.067049	-1.226117	-1.654975
C	-6.265542	0.393714	1.512959
H	3.545998	-2.621216	1.663288
H	3.278838	-2.590903	-0.075687
H	1.634820	-1.192859	2.051334
H	5.183739	0.696807	1.923947
H	3.785575	-0.042297	2.699131
H	5.278479	-0.961170	2.511369
H	5.068712	-1.350249	-1.224404
H	6.088792	-0.287679	-0.251575
H	5.882050	-1.968736	0.209868
H	0.751678	-2.651403	-0.483193
H	-0.231612	-2.252691	0.942216
H	1.022939	-3.455137	1.053875
H	0.352766	2.460047	-1.311655
H	2.691860	3.175881	-1.555687
H	-0.742505	-0.695394	-0.375099
H	-3.822640	1.648751	1.999075
H	-3.884078	-1.766855	-2.132559
H	-6.967311	-0.248299	0.990446
H	-6.205079	0.084279	2.554203
H	-6.617055	1.421920	1.463405

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.344974
F2	C24	1.371403
F3	C24	1.358994
O4	C20	1.220594
N5	C16	1.410436
N5	C20	1.353323
N5	H40	1.006014
N6	C23	1.336353
N6	C25	1.446249
N6	N7	1.324299
N7	C22	1.316886
C8	C9	1.538768
C8	C14	1.526305
C8	C11	1.514307
C8	C13	1.532064
C9	C10	1.533473
C9	H26	1.091904
C9	H27	1.095533
C10	H28	1.097007
C10	C12	1.515645
C10	C15	1.523311
C11	C12	1.396677
C11	C17	1.378356
C12	C16	1.392267
C13	H29	1.091272
C13	H30	1.091890
C13	H31	1.092340
C14	H33	1.089581
C14	H32	1.091439
C14	H34	1.092244
C15	H35	1.091723
C15	H36	1.089500
C15	H37	1.091546
C16	C18	1.393948
C17	C19	1.382244
C18	C19	1.383609
C18	H38	1.081182
C19	H39	1.082211
C20	C21	1.475024
C21	C23	1.379669
C21	C22	1.414300
C22	C24	1.482592
C23	H41	1.078186
C24	H42	1.089964
C25	H44	1.087931
C25	H45	1.087761
C25	H43	1.085210

Solvation input


CPCM Dielectric	-0.02863888Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1237.14544579	Eh
Nuclear Repulsion	2281.03133753	Eh
Electronic Energy	-3518.17678333	Eh
One Electron Energy	-6226.52383622	Eh
Two Electron Energy	2708.34705289	Eh
Potential Energy	-2469.29120036	Eh
Kinetic Energy	1232.14575457	Eh
Virial Ratio	2.00405771
Dispersion correction	-0.023369336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.03059	-17.04814	-2.01756
y	-11.15006	9.76301	-1.38706
z	16.46857	-15.37242	1.09615
μ [Debye]			6.81847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14544579	Eh
Final Single Point Energy	-1237.16881513
CPCM Dielectric	-0.02863888	Eh
Nuclear Repulsion	2281.03133753	Eh
Dispersion correction	-0.023369336	Eh

Report data

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