fluopyram_CONF125_octanol

Title:	fluopyram_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422526
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_CONF125_octanol
Cl	-0.803376	-0.283525	2.261983
F	5.854648	-0.126062	-1.032230
F	5.034012	-1.100843	0.689572
F	4.201079	-1.469966	-1.265416
F	-4.477906	2.505251	-0.735068
F	-5.938289	0.974518	-1.127663
F	-5.595055	1.650419	0.886970
O	2.177046	-1.748950	0.806338
N	0.781669	-1.208585	-0.883512
N	-2.909937	-1.716639	-0.762489
C	-0.929101	-2.654306	0.214888
C	0.087898	-2.477310	-0.914378
C	-1.977823	-1.587518	0.175201
C	2.378401	0.420428	-0.144804
C	1.782242	-0.952820	-0.029074
C	3.754298	0.628820	-0.289589
C	-1.993635	-0.480061	1.026518
C	-3.932054	0.319102	-0.092604
C	-2.974346	0.483468	0.895863
C	1.537530	1.520744	-0.028469
C	4.259464	1.922104	-0.296066
C	-3.856951	-0.804524	-0.900250
C	4.706145	-0.520072	-0.468403
C	2.047742	2.810545	-0.028525
C	3.410750	3.010419	-0.155875
C	-4.990984	1.358318	-0.270730
H	-1.414971	-3.621159	0.072204
H	-0.419480	-2.689207	1.175603
H	0.807851	-3.295980	-0.873339
H	-0.418153	-2.543006	-1.876255
H	0.558025	-0.528348	-1.591927
H	-2.984180	1.340018	1.557715
H	0.471028	1.375583	0.081583
H	5.318759	2.100922	-0.416119
H	-4.579391	-0.986417	-1.686174
H	1.377571	3.653422	0.074032
H	3.820589	4.011244	-0.156995

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	1.726765
F2	C23	1.338732
F3	C23	1.336300
F4	C23	1.338888
F5	C26	1.339520
F6	C26	1.333800
F7	C26	1.338093
O8	C15	1.219675
N9	H31	1.007269
N9	C15	1.340383
N9	C12	1.446352
N10	C13	1.328447
N10	C22	1.322032
C11	H28	1.088074
C11	C13	1.496472
C11	H27	1.091436
C11	C12	1.529986
C12	H30	1.088858
C12	H29	1.090980
C13	C17	1.396944
C14	C20	1.389710
C14	C16	1.399101
C14	C15	1.501536
C16	C21	1.388459
C16	C23	1.502644
C17	C19	1.381033
C18	C26	1.494333
C18	C19	1.386105
C18	C22	1.385809
C19	H32	1.082508
C20	H33	1.081947
C20	C24	1.387048
C21	C25	1.387227
C21	H34	1.080969
C22	H35	1.082904
C24	C25	1.383459
C24	H36	1.081706
C25	H37	1.081490

Solvation input


CPCM Dielectric	-0.03028261Eh
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	-1860.57252858	Eh
Nuclear Repulsion	2579.06908291	Eh
Electronic Energy	-4439.64161149	Eh
One Electron Energy	-7691.42392531	Eh
Two Electron Energy	3251.78231382	Eh
Potential Energy	-3715.38374322	Eh
Kinetic Energy	1854.81121464	Eh
Virial Ratio	2.00310615
Dispersion correction	-0.020022105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32171	-5.58528	-1.26357
y	-3.04340	4.74781	1.70442
z	-4.06766	2.93461	-1.13305
μ [Debye]			6.11378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57252858	Eh
Final Single Point Energy	-1860.59255069
CPCM Dielectric	-0.03028261	Eh
Nuclear Repulsion	2579.06908291	Eh
Dispersion correction	-0.020022105	Eh

Report data

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