cyflufenamid_CONF364_octanol

Title:	cyflufenamid_CONF364_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402283
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF364_octanol
F	2.498612	0.949876	2.070632
F	0.712845	-1.520738	-2.999856
F	0.547465	-2.739968	-1.239643
F	-0.611943	-0.939529	-1.415607
F	4.783591	1.342169	0.727533
O	-0.724450	-1.783205	2.507749
O	0.175108	2.089188	-0.119131
N	0.375540	-1.602104	1.718506
N	-0.635368	0.455102	1.235105
C	-1.067438	-4.133903	1.985362
C	-1.792106	-5.374906	2.406717
C	-2.496291	-4.338796	1.587104
C	-0.736808	-3.109514	3.027343
C	0.373655	-0.478328	1.122216
C	1.566398	-0.222659	0.272965
C	1.702718	-0.702217	-1.030102
C	2.619362	0.468474	0.834771
C	-0.717074	1.650249	0.573001
C	-2.019367	2.392512	0.780052
C	2.882095	-0.489749	-1.729391
C	0.588515	-1.473971	-1.672177
C	-2.499174	2.983890	-0.516313
C	3.793430	0.677845	0.136706
C	3.932849	0.200558	-1.146903
C	-2.940787	2.143676	-1.536638
C	-2.487967	4.356418	-0.732262
C	-3.359510	2.666726	-2.749913
C	-2.913591	4.884169	-1.945400
C	-3.346671	4.040787	-2.957713
H	-0.323368	-4.252999	1.204782
H	-2.068546	-5.473910	3.449952
H	-1.516157	-6.307887	1.932316
H	-3.251820	-3.733071	2.073851
H	-2.707775	-4.562927	0.549292
H	0.225425	-3.322581	3.502570
H	-1.499243	-3.094530	3.809031
H	-1.427484	0.177179	1.799152
H	-1.831563	3.181794	1.513405
H	-2.781086	1.739370	1.210477
H	3.004291	-0.858222	-2.737793
H	4.854322	0.365430	-1.689237
H	-2.954056	1.070498	-1.381628
H	-2.146185	5.020022	0.053205
H	-3.695369	2.001950	-3.535671
H	-2.902537	5.955849	-2.098631
H	-3.673655	4.450135	-3.904981

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	1.331796
F2	C21	1.334308
F3	C21	1.338476
F4	C21	1.338864
F5	C23	1.330722
O6	C13	1.424509
O6	N8	1.365899
O7	C18	1.211488
N8	C14	1.272178
N9	C14	1.379189
N9	C18	1.368734
N9	H37	1.011355
C10	C13	1.498137
C10	C11	1.497589
C10	C12	1.497402
C10	H30	1.084956
C11	H32	1.082431
C11	H31	1.083771
C11	C12	1.497052
C12	H34	1.082596
C12	H33	1.083812
C13	H35	1.094135
C13	H36	1.092048
C14	C15	1.486348
C15	C17	1.379139
C15	C16	1.395186
C16	C20	1.387472
C16	C21	1.499771
C17	C23	1.381871
C18	C19	1.513206
C19	H38	1.093638
C19	C22	1.503498
C19	H39	1.091822
C20	H40	1.080546
C20	C24	1.385605
C22	C25	1.393573
C22	C26	1.389458
C23	C24	1.376551
C24	H41	1.081860
C25	C27	1.385982
C25	H42	1.084396
C26	H43	1.083579
C26	C28	1.389741
C27	H44	1.082656
C27	C29	1.389744
C28	C29	1.386950
C28	H45	1.082636
C29	H46	1.082498

Solvation input


CPCM Dielectric	-0.03369131Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1531.67107235	Eh
Nuclear Repulsion	2902.59457687	Eh
Electronic Energy	-4434.26564921	Eh
One Electron Energy	-7875.69976423	Eh
Two Electron Energy	3441.43411502	Eh
Potential Energy	-3057.46356608	Eh
Kinetic Energy	1525.79249373	Eh
Virial Ratio	2.00385280
Dispersion correction	-0.022586440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.69725	29.65709	-1.04016
y	-4.46859	3.96845	-0.50014
z	8.32505	-7.85880	0.46624
μ [Debye]			3.16395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67107235	Eh
Final Single Point Energy	-1531.69365879
CPCM Dielectric	-0.03369131	Eh
Nuclear Repulsion	2902.59457687	Eh
Dispersion correction	-0.022586440	Eh

Report data

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