cyflufenamid_CONF417_octanol

Title:	cyflufenamid_CONF417_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402264
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_CONF417_octanol
F	1.433262	0.612081	2.154011
F	0.064946	-1.379055	-2.259486
F	1.909212	-1.478559	-3.352049
F	1.473257	-2.956569	-1.858922
F	3.928709	1.477936	1.723101
O	-1.266312	-2.613269	1.144491
O	-0.206078	1.615918	-0.721970
N	-0.001110	-2.204609	0.829221
N	-1.068811	-0.170589	0.387316
C	-0.615485	-3.986365	3.048772
C	-1.406796	-3.543515	4.240026
C	-1.129411	-4.998568	4.025382
C	-1.237954	-3.928946	1.687390
C	0.035128	-0.993022	0.441892
C	1.383532	-0.483763	0.084384
C	2.039171	-0.798529	-1.106509
C	2.044549	0.293141	1.014167
C	-1.150060	1.063495	-0.204804
C	-2.546640	1.646220	-0.147616
C	3.328640	-0.338153	-1.333241
C	1.369852	-1.652729	-2.143129
C	-2.658859	2.990117	-0.801353
C	3.330260	0.746020	0.787226
C	3.978999	0.436589	-0.386574
C	-2.583527	3.110043	-2.187536
C	-2.847227	4.138294	-0.039877
C	-2.692688	4.350580	-2.797110
C	-2.961569	5.382579	-0.647665
C	-2.881890	5.492320	-2.027898
H	0.451254	-3.791670	3.076140
H	-2.417540	-3.188133	4.077721
H	-0.880236	-3.034957	5.037497
H	-1.951269	-5.633291	3.715313
H	-0.412474	-5.487774	4.672029
H	-2.286752	-4.229446	1.730142
H	-0.726097	-4.600573	0.991229
H	-1.922005	-0.558158	0.769283
H	-2.850654	1.702854	0.901486
H	-3.229646	0.931277	-0.617838
H	3.849209	-0.572271	-2.250813
H	4.983994	0.797150	-0.560800
H	-2.445708	2.224697	-2.797434
H	-2.910722	4.061552	1.039357
H	-2.632254	4.427492	-3.875339
H	-3.114013	6.265915	-0.040546
H	-2.970401	6.460728	-2.503663

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	1.332156
F2	C21	1.338363
F3	C21	1.335190
F4	C21	1.338456
F5	C23	1.330302
O6	C13	1.423569
O6	N8	1.366431
O7	C18	1.209849
N8	C14	1.272509
N9	C14	1.377699
N9	H37	1.011953
N9	C18	1.371193
C10	H30	1.084706
C10	C13	1.498041
C10	C11	1.497122
C10	C12	1.497479
C11	C12	1.496728
C11	H31	1.083625
C11	H32	1.082523
C12	H33	1.083728
C12	H34	1.082346
C13	H35	1.091836
C13	H36	1.094404
C14	C15	1.485042
C15	C16	1.395409
C15	C17	1.380225
C16	C20	1.387834
C16	C21	1.500742
C17	C23	1.381902
C18	C19	1.514356
C19	H38	1.093731
C19	H39	1.094874
C19	C22	1.498674
C20	H40	1.080621
C20	C24	1.385413
C22	C26	1.390553
C22	C25	1.393399
C23	C24	1.376378
C24	H41	1.081838
C25	H42	1.083885
C25	C27	1.386517
C26	H43	1.083821
C26	C28	1.389505
C27	C29	1.389624
C27	H44	1.082657
C28	C29	1.386880
C28	H45	1.082643
C29	H46	1.082590

Solvation input


CPCM Dielectric	-0.03410895Eh
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	-1531.67257908	Eh
Nuclear Repulsion	2855.22143985	Eh
Electronic Energy	-4386.89401893	Eh
One Electron Energy	-7781.00217195	Eh
Two Electron Energy	3394.10815302	Eh
Potential Energy	-3057.45621978	Eh
Kinetic Energy	1525.78364070	Eh
Virial Ratio	2.00385962
Dispersion correction	-0.021456259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.89760	27.90963	-0.98797
y	-0.07171	-0.40956	-0.48127
z	16.23538	-15.57693	0.65844
μ [Debye]			3.25633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67257908	Eh
Final Single Point Energy	-1531.69403534
CPCM Dielectric	-0.03410895	Eh
Nuclear Repulsion	2855.22143985	Eh
Dispersion correction	-0.021456259	Eh

Report data

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