fluopyram_CONF5_octanol

Title:	fluopyram_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422512
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF5_octanol
Cl	-1.697164	-3.000121	-1.599725
F	0.472400	1.190639	-0.351490
F	1.533108	1.382412	-2.206620
F	1.417300	-0.528479	-1.239141
F	-3.403701	2.323816	-1.202974
F	-5.070035	1.020803	-0.830921
F	-4.255420	2.209860	0.768545
O	3.271744	-2.131280	0.801983
N	1.562460	-1.008005	1.768130
N	-1.359074	-0.564120	1.481420
C	-0.160483	-2.622992	1.042938
C	0.786082	-2.169238	2.144597
C	-1.169624	-1.582683	0.655425
C	3.326339	0.236101	0.718976
C	2.706506	-1.085747	1.080446
C	2.823606	1.096343	-0.259333
C	-1.906677	-1.663381	-0.529852
C	-2.986613	0.375247	0.030901
C	-2.818350	-0.681043	-0.853192
C	4.506896	0.569688	1.373187
C	3.487230	2.285622	-0.542838
C	-2.232434	0.386746	1.191181
C	1.565169	0.782189	-1.013821
C	5.161641	1.757387	1.091532
C	4.648549	2.618157	0.134180
C	-3.931180	1.483254	-0.303143
H	0.415998	-2.932561	0.169340
H	-0.686824	-3.522191	1.378690
H	0.238036	-1.925809	3.051929
H	1.461554	-2.987786	2.388770
H	1.173388	-0.103488	1.978539
H	-3.382133	-0.745632	-1.774901
H	4.912524	-0.102673	2.118272
H	3.110358	2.961435	-1.298279
H	-2.325269	1.183137	1.919331
H	6.073971	2.006457	1.616807
H	5.153894	3.546411	-0.095367

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	1.724934
F2	C23	1.341513
F3	C23	1.335689
F4	C23	1.338090
F5	C26	1.339580
F6	C26	1.337685
F7	C26	1.334767
O8	C15	1.220727
N9	C12	1.446704
N9	H31	1.006876
N9	C15	1.337084
N10	C22	1.323307
N10	C13	1.325002
C11	C12	1.521687
C11	H27	1.091484
C11	C13	1.500258
C11	H28	1.094679
C12	H30	1.088992
C12	H29	1.087595
C13	C17	1.398085
C14	C20	1.390319
C14	C15	1.504040
C14	C16	1.396369
C16	C23	1.500536
C16	C21	1.391099
C17	C19	1.378653
C18	C22	1.383896
C18	C26	1.493811
C18	C19	1.387689
C19	H32	1.082391
C20	H33	1.082476
C20	C24	1.385153
C21	H34	1.081410
C21	C25	1.384772
C22	H35	1.083079
C24	H36	1.081802
C24	C25	1.385897
C25	H37	1.081536

Solvation input


CPCM Dielectric	-0.02581385Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.57340449	Eh
Nuclear Repulsion	2680.23444467	Eh
Electronic Energy	-4540.80784916	Eh
One Electron Energy	-7894.08738258	Eh
Two Electron Energy	3353.27953342	Eh
Potential Energy	-3715.39465177	Eh
Kinetic Energy	1854.82124728	Eh
Virial Ratio	2.00310119
Dispersion correction	-0.020882676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.09457	-26.07356	0.02102
y	-5.52070	6.69095	1.17025
z	17.71164	-16.48489	1.22675
μ [Debye]			4.30970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57340449	Eh
Final Single Point Energy	-1860.59428716
CPCM Dielectric	-0.02581385	Eh
Nuclear Repulsion	2680.23444467	Eh
Dispersion correction	-0.020882676	Eh

Report data

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