flupoxam_CONF209_octanol

Title:	flupoxam_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371858
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF209_octanol
Cl	2.144856	-3.341490	-1.828283
F	4.871093	-1.076585	1.945049
F	5.471938	0.915136	2.592070
F	2.872602	1.176167	3.717410
F	4.204173	-0.311603	4.524299
F	2.567184	-0.908966	3.261705
O	2.532824	0.286881	0.657131
O	-3.179847	2.417638	2.855996
N	-2.195569	0.433883	-0.567667
N	-2.261732	0.942116	0.661703
N	-3.970276	1.677297	-0.571381
N	-4.916469	3.150073	1.595038
C	-1.163038	-0.481941	-0.886105
C	1.156251	-1.099504	-0.682264
C	0.117285	-0.216198	-0.424142
C	2.542127	-0.868344	-0.146975
C	-3.227960	0.891208	-1.316172
C	-1.441171	-1.631513	-1.606387
C	0.871794	-2.229937	-1.445002
C	3.776392	0.818462	0.995786
C	-3.492438	0.587985	-2.723800
C	-0.406043	-2.501159	-1.902629
C	4.405675	0.167828	2.220231
C	-3.340204	1.679779	0.618458
C	-4.807547	0.336188	-3.110523
C	-2.479359	0.582221	-3.681140
C	3.490014	0.027620	3.452911
C	-5.102268	0.059338	-4.435908
C	-2.781371	0.308961	-5.005823
C	-4.089974	0.041170	-5.385172
C	-3.799191	2.450031	1.805104
H	0.298490	0.682590	0.147376
H	2.855628	-1.753167	0.418929
H	3.249842	-0.754191	-0.979652
H	-2.445071	-1.866892	-1.929720
H	4.502173	0.748243	0.174950
H	3.628086	1.878376	1.210727
H	-0.604556	-3.398338	-2.472579
H	-5.598486	0.345641	-2.371897
H	-1.457643	0.804884	-3.402443
H	-6.124752	-0.143924	-4.725881
H	-1.991199	0.309964	-5.744984
H	-4.321047	-0.176555	-6.419764
H	-5.384338	3.140058	0.703550
H	-5.313702	3.707009	2.335077

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	C19	1.732957
F2	C23	1.356799
F3	C23	1.354123
F4	C27	1.330533
F5	C27	1.331528
F6	C27	1.328672
O7	C20	1.394176
O7	C16	1.407557
O8	C31	1.220250
N9	C17	1.354709
N9	N10	1.331927
N9	C13	1.416424
N10	C24	1.307333
N11	C17	1.312891
N11	C24	1.346371
N12	H44	1.006853
N12	C31	1.335102
N12	H45	1.007784
C13	C18	1.384803
C13	C15	1.386815
C14	C16	1.503536
C14	C19	1.393041
C14	C15	1.387915
C15	H32	1.080411
C16	H33	1.096103
C16	H34	1.098746
C17	C21	1.464005
C18	C22	1.384028
C18	H35	1.080631
C19	C22	1.384143
C20	H37	1.091610
C20	H36	1.097935
C20	C23	1.522691
C21	C26	1.393866
C21	C25	1.393725
C22	H38	1.081287
C23	C27	1.541945
C24	C31	1.487308
C25	C28	1.385695
C25	H39	1.082239
C26	C29	1.385881
C26	H40	1.082199
C28	C30	1.387866
C28	H41	1.082069
C29	C30	1.388546
C29	H42	1.082004
C30	H43	1.082210

Solvation input


CPCM Dielectric	-0.04380074Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2061.57625927	Eh
Nuclear Repulsion	3234.76320552	Eh
Electronic Energy	-5296.33946479	Eh
One Electron Energy	-9267.91561094	Eh
Two Electron Energy	3971.57614615	Eh
Potential Energy	-4116.42938493	Eh
Kinetic Energy	2054.85312567	Eh
Virial Ratio	2.00327183
Dispersion correction	-0.022358157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.06449	38.17799	-0.88650
y	8.08091	-8.20481	-0.12390
z	-34.04927	30.10172	-3.94754
μ [Debye]			10.28858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57625927	Eh
Final Single Point Energy	-2061.59861742
CPCM Dielectric	-0.04380074	Eh
Nuclear Repulsion	3234.76320552	Eh
Dispersion correction	-0.022358157	Eh

Report data

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