cyflufenamid_CONF227_octanol

Title:	cyflufenamid_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402319
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_CONF227_octanol
F	2.675231	0.814671	2.231893
F	0.070652	-0.379456	-1.926773
F	1.557428	-1.250775	-3.208660
F	0.782668	-2.372294	-1.553581
F	5.185867	0.983793	1.317816
O	-1.023565	-1.430601	1.736060
O	1.028873	2.424917	-0.136698
N	0.241840	-1.414304	1.223113
N	-0.246203	0.843404	0.886542
C	-2.802420	-2.703972	2.598555
C	-4.016582	-2.387303	1.779441
C	-3.808543	-3.772964	2.302184
C	-1.466759	-2.770254	1.933296
C	0.578936	-0.256541	0.814940
C	1.939759	-0.151314	0.230482
C	2.247081	-0.590392	-1.058667
C	2.951301	0.374384	1.006486
C	-0.027151	2.084613	0.349068
C	-1.242256	2.985891	0.419589
C	3.547860	-0.498633	-1.532103
C	1.166425	-1.150914	-1.937190
C	-2.386831	2.417521	-0.380439
C	4.246052	0.466161	0.530924
C	4.552722	0.030033	-0.737287
C	-2.351766	2.460116	-1.772955
C	-3.469966	1.809424	0.246846
C	-3.381905	1.909879	-2.520701
C	-4.500781	1.254337	-0.500742
C	-4.458992	1.303344	-1.886596
H	-2.790635	-2.325959	3.615579
H	-3.882946	-2.218553	0.717428
H	-4.787502	-1.777768	2.232918
H	-3.535646	-4.548748	1.597088
H	-4.432158	-4.114708	3.117873
H	-1.538936	-3.284576	0.968584
H	-0.743470	-3.311433	2.551242
H	-1.164361	0.666706	1.273395
H	-0.951412	3.965735	0.042594
H	-1.536056	3.107732	1.465397
H	3.803866	-0.832922	-2.526758
H	5.567411	0.105501	-1.104320
H	-1.514419	2.930414	-2.275372
H	-3.513105	1.773754	1.329709
H	-3.344166	1.954644	-3.601795
H	-5.337963	0.787151	0.002381
H	-5.262892	0.874735	-2.471197

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	1.331048
F2	C21	1.340140
F3	C21	1.333976
F4	C21	1.336486
F5	C23	1.330562
O6	N8	1.365515
O6	C13	1.424778
O7	C18	1.211182
N8	C14	1.273049
N9	H37	1.011875
N9	C18	1.370205
N9	C14	1.376902
C10	C13	1.493638
C10	C12	1.497619
C10	H30	1.085067
C10	C11	1.498471
C11	H31	1.083608
C11	C12	1.495526
C11	H32	1.082355
C12	H34	1.082143
C12	H33	1.083270
C13	H35	1.095630
C13	H36	1.094477
C14	C15	1.484757
C15	C17	1.379042
C15	C16	1.396117
C16	C20	1.387295
C16	C21	1.501268
C17	C23	1.382376
C18	C19	1.514515
C19	C22	1.507694
C19	H39	1.093105
C19	H38	1.089408
C20	H40	1.080105
C20	C24	1.385990
C22	C26	1.391564
C22	C25	1.393609
C23	C24	1.375723
C24	H41	1.081666
C25	H42	1.083860
C25	C27	1.386748
C26	C28	1.389096
C26	H43	1.084309
C27	H44	1.082678
C27	C29	1.389277
C28	C29	1.387350
C28	H45	1.082714
C29	H46	1.082460

Solvation input


CPCM Dielectric	-0.03032614Eh
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	-1531.67132303	Eh
Nuclear Repulsion	2943.94123131	Eh
Electronic Energy	-4475.61255434	Eh
One Electron Energy	-7958.11294207	Eh
Two Electron Energy	3482.50038773	Eh
Potential Energy	-3057.46894947	Eh
Kinetic Energy	1525.79762644	Eh
Virial Ratio	2.00384959
Dispersion correction	-0.023873664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.52866	41.19235	-1.33631
y	-3.63018	3.35732	-0.27286
z	9.41944	-9.25456	0.16488
μ [Debye]			3.49197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67132303	Eh
Final Single Point Energy	-1531.69519669
CPCM Dielectric	-0.03032614	Eh
Nuclear Repulsion	2943.94123131	Eh
Dispersion correction	-0.023873664	Eh

Report data

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