cyflufenamid_CONF118_octanol

Title:	cyflufenamid_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402352
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_CONF118_octanol
F	1.269800	0.831627	1.925512
F	1.717016	-2.839999	-1.882109
F	1.176585	-0.966938	-2.788173
F	3.154759	-1.764659	-3.055359
F	3.885283	1.138313	2.396398
O	-1.614680	-1.676476	0.051663
O	1.055122	1.955966	-1.399714
N	-0.256886	-1.623028	0.202543
N	-0.547844	0.537822	-0.635147
C	-2.239930	-2.494239	2.257238
C	-3.330821	-1.611277	2.781354
C	-3.379394	-3.086378	3.029061
C	-2.160029	-2.767571	0.785708
C	0.225055	-0.511107	-0.187783
C	1.694728	-0.357340	-0.046358
C	2.631144	-0.879517	-0.940160
C	2.149920	0.318338	1.066437
C	-0.113048	1.709325	-1.191007
C	-1.223309	2.669741	-1.571911
C	3.986769	-0.714319	-0.698425
C	2.171483	-1.613813	-2.165777
C	-2.432887	2.611912	-0.681676
C	3.501988	0.480819	1.304985
C	4.427471	-0.032017	0.425587
C	-3.584395	1.936229	-1.075728
C	-2.394742	3.194604	0.584132
C	-4.674972	1.837159	-0.220401
C	-3.483016	3.100367	1.437365
C	-4.626027	2.417337	1.038557
H	-1.284951	-2.443191	2.770347
H	-4.031222	-1.187963	2.070764
H	-3.100010	-0.960674	3.615378
H	-4.111390	-3.670799	2.484063
H	-3.181386	-3.448760	4.029626
H	-3.158759	-2.910948	0.368196
H	-1.577706	-3.670850	0.581828
H	-1.546240	0.414975	-0.521159
H	-1.498809	2.438783	-2.605781
H	-0.789537	3.670239	-1.580233
H	4.725691	-1.108870	-1.380674
H	5.484857	0.099533	0.612814
H	-3.628790	1.480625	-2.058290
H	-1.504273	3.723847	0.903667
H	-5.562431	1.306604	-0.541105
H	-3.439547	3.559005	2.416991
H	-5.474740	2.341745	1.706124

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	1.332699
F2	C21	1.338111
F3	C21	1.340017
F4	C21	1.334520
F5	C23	1.330562
O6	C13	1.423628
O6	N8	1.367196
O7	C18	1.212028
N8	C14	1.273181
N9	C18	1.367643
N9	C14	1.377592
N9	H37	1.012363
C10	C11	1.498120
C10	C12	1.498238
C10	C13	1.498831
C10	H30	1.085298
C11	H32	1.082661
C11	C12	1.496543
C11	H31	1.083833
C12	H33	1.083692
C12	H34	1.082432
C13	H36	1.093883
C13	H35	1.091941
C14	C15	1.484447
C15	C16	1.395860
C15	C17	1.379149
C16	C20	1.386883
C16	C21	1.500872
C17	C23	1.382531
C18	C19	1.516630
C19	H38	1.094591
C19	H39	1.090515
C19	C22	1.502978
C20	C24	1.386779
C20	H40	1.080342
C22	C26	1.394007
C22	C25	1.392047
C23	C24	1.375813
C24	H41	1.081862
C25	H42	1.083962
C25	C27	1.389517
C26	C28	1.386083
C26	H43	1.084037
C27	H44	1.082554
C27	C29	1.387075
C28	H45	1.082546
C28	C29	1.389983
C29	H46	1.082439

Solvation input


CPCM Dielectric	-0.02954285Eh
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	-1531.67187691	Eh
Nuclear Repulsion	2934.10910801	Eh
Electronic Energy	-4465.78098492	Eh
One Electron Energy	-7938.45947160	Eh
Two Electron Energy	3472.67848668	Eh
Potential Energy	-3057.44814911	Eh
Kinetic Energy	1525.77627220	Eh
Virial Ratio	2.00386400
Dispersion correction	-0.023762249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.10804	40.82329	-1.28475
y	3.12767	-3.07135	0.05632
z	15.43050	-14.91463	0.51588
μ [Debye]			3.52191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67187691	Eh
Final Single Point Energy	-1531.69563916
CPCM Dielectric	-0.02954285	Eh
Nuclear Repulsion	2934.10910801	Eh
Dispersion correction	-0.023762249	Eh

Report data

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