cyflufenamid_CONF102_octanol

Title:	cyflufenamid_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402357
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_CONF102_octanol
F	2.708251	0.555923	2.292316
F	1.029011	-1.764933	-2.901074
F	-0.240096	-1.712549	-1.172504
F	0.098664	0.078783	-2.308459
F	5.159999	0.244283	1.282516
O	-1.166886	-0.726040	2.351584
O	1.205677	2.451523	-0.088776
N	0.053906	-0.954500	1.784240
N	-0.410576	1.020805	0.606028
C	-2.230329	-2.869337	1.909631
C	-1.329988	-3.842009	1.212212
C	-2.292611	-4.327874	2.248630
C	-1.676367	-1.922176	2.930835
C	0.390330	-0.047557	0.960238
C	1.716560	-0.224172	0.316799
C	1.884654	-0.698941	-0.987498
C	2.840801	0.078844	1.056736
C	0.032458	2.214130	0.103561
C	-1.054894	3.241073	-0.139257
C	3.159534	-0.838107	-1.516385
C	0.694779	-1.027754	-1.840737
C	-2.327285	2.682824	-0.712311
C	4.109854	-0.070224	0.527682
C	4.278153	-0.524301	-0.759865
C	-3.430506	2.423618	0.096189
C	-2.406054	2.389731	-2.072417
C	-4.587209	1.871923	-0.440301
C	-3.561811	1.845475	-2.610663
C	-4.655004	1.580487	-1.794676
H	-3.059462	-2.475115	1.330279
H	-0.276529	-3.829846	1.462026
H	-1.539277	-4.069761	0.174796
H	-1.892687	-4.643117	3.205401
H	-3.161540	-4.887024	1.926212
H	-0.899155	-2.404195	3.533100
H	-2.462135	-1.583564	3.608863
H	-1.392554	0.934299	0.838014
H	-0.633270	4.001870	-0.796537
H	-1.250793	3.727370	0.821888
H	3.306367	-1.197875	-2.524609
H	5.272840	-0.635091	-1.170904
H	-3.386885	2.656986	1.154094
H	-1.559333	2.598222	-2.715790
H	-5.436184	1.675171	0.201906
H	-3.610169	1.626838	-3.669829
H	-5.556336	1.153052	-2.214830

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	1.331102
F2	C21	1.333963
F3	C21	1.337711
F4	C21	1.341097
F5	C23	1.330975
O6	C13	1.423321
O6	N8	1.365433
O7	C18	1.212350
N8	C14	1.270711
N9	C14	1.381417
N9	C18	1.368494
N9	H37	1.012710
C10	H30	1.085597
C10	C11	1.497698
C10	C12	1.498709
C10	C13	1.498948
C11	H32	1.082546
C11	C12	1.495617
C11	H31	1.082742
C12	H34	1.082423
C12	H33	1.083849
C13	H36	1.091701
C13	H35	1.095045
C14	C15	1.484619
C15	C17	1.379581
C15	C16	1.398160
C16	C20	1.387230
C16	C21	1.500646
C17	C23	1.382973
C18	C19	1.515225
C19	H38	1.090227
C19	C22	1.503001
C19	H39	1.094834
C20	H40	1.080513
C20	C24	1.386400
C22	C25	1.392105
C22	C26	1.393555
C23	C24	1.375605
C24	H41	1.081956
C25	H42	1.084217
C25	C27	1.389299
C26	C28	1.386253
C26	H43	1.083667
C27	H44	1.082543
C27	C29	1.387034
C28	H45	1.082577
C28	C29	1.389649
C29	H46	1.082418

Solvation input


CPCM Dielectric	-0.02959443Eh
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	-1531.66940298	Eh
Nuclear Repulsion	2972.33616831	Eh
Electronic Energy	-4504.00557129	Eh
One Electron Energy	-8014.93176080	Eh
Two Electron Energy	3510.92618951	Eh
Potential Energy	-3057.45602457	Eh
Kinetic Energy	1525.78662159	Eh
Virial Ratio	2.00385557
Dispersion correction	-0.024559662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.18979	32.68495	-1.50484
y	-4.32628	3.95859	-0.36768
z	7.39874	-7.78010	-0.38136
μ [Debye]			4.05508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66940298	Eh
Final Single Point Energy	-1531.69396265
CPCM Dielectric	-0.02959443	Eh
Nuclear Repulsion	2972.33616831	Eh
Dispersion correction	-0.024559662	Eh

Report data

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