cyflufenamid_CONF274_octanol

Title:	cyflufenamid_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402304
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_CONF274_octanol
F	1.707064	1.358469	1.721457
F	1.022597	-1.380241	-2.446303
F	2.962914	-2.225191	-2.815580
F	1.713224	-3.054365	-1.284085
F	4.359849	1.721279	1.765971
O	-1.315763	-1.568261	0.825548
O	0.957946	1.867021	-1.491922
N	0.041077	-1.495894	0.714966
N	-0.455637	0.546083	-0.301763
C	-3.196443	-2.796908	1.611939
C	-3.979790	-1.574748	1.974063
C	-4.123109	-2.184545	0.608887
C	-1.702978	-2.781037	1.450513
C	0.416642	-0.428480	0.130739
C	1.884738	-0.240026	0.020893
C	2.701870	-0.950232	-0.860040
C	2.474390	0.656397	0.888889
C	-0.156927	1.630309	-1.078189
C	-1.341613	2.507957	-1.432286
C	4.075857	-0.757469	-0.839664
C	2.100337	-1.905483	-1.848683
C	-2.531049	2.411198	-0.519643
C	3.843061	0.847003	0.905928
C	4.651840	0.138507	0.046947
C	-3.639310	1.641295	-0.864398
C	-2.528156	3.072236	0.707972
C	-4.725670	1.538021	-0.004604
C	-3.611963	2.971675	1.566961
C	-4.714694	2.203764	1.212581
H	-3.531960	-3.725746	2.061473
H	-3.461031	-0.627394	2.055795
H	-4.799241	-1.687725	2.672824
H	-3.704160	-1.648139	-0.233493
H	-5.039344	-2.714129	0.379294
H	-1.380771	-3.632411	0.841093
H	-1.218713	-2.868196	2.428832
H	-1.422762	0.420093	-0.030837
H	-1.624588	2.240554	-2.455153
H	-0.968706	3.532575	-1.476220
H	4.723373	-1.296868	-1.515549
H	5.723172	0.288067	0.062426
H	-3.654733	1.120371	-1.814706
H	-1.670446	3.671234	0.992025
H	-5.580301	0.937193	-0.288353
H	-3.596708	3.493536	2.515319
H	-5.561186	2.126161	1.882830

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	1.332240
F2	C21	1.339609
F3	C21	1.334594
F4	C21	1.337370
F5	C23	1.330828
O6	N8	1.363261
O6	C13	1.418218
O7	C18	1.212497
N8	C14	1.273477
N9	C18	1.366606
N9	C14	1.377571
N9	H37	1.012228
C10	C13	1.502248
C10	H30	1.085077
C10	C11	1.496142
C10	C12	1.496600
C11	H32	1.082835
C11	H31	1.083176
C11	C12	1.502031
C12	H33	1.082984
C12	H34	1.082894
C13	H35	1.095467
C13	H36	1.095088
C14	C15	1.484213
C15	C17	1.380102
C15	C16	1.395758
C16	C20	1.387593
C16	C21	1.500587
C17	C23	1.381985
C18	C19	1.516289
C19	H39	1.091252
C19	C22	1.502344
C19	H38	1.094457
C20	H40	1.080300
C20	C24	1.385860
C22	C26	1.394281
C22	C25	1.392785
C23	C24	1.376204
C24	H41	1.081832
C25	C27	1.389277
C25	H42	1.083829
C26	C28	1.386583
C26	H43	1.084044
C27	H44	1.082544
C27	C29	1.387398
C28	H45	1.082568
C28	C29	1.389708
C29	H46	1.082499

Solvation input


CPCM Dielectric	-0.02822020Eh
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	-1531.66928484	Eh
Nuclear Repulsion	2946.73355100	Eh
Electronic Energy	-4478.40283584	Eh
One Electron Energy	-7963.45507537	Eh
Two Electron Energy	3485.05223953	Eh
Potential Energy	-3057.44668454	Eh
Kinetic Energy	1525.77739970	Eh
Virial Ratio	2.00386156
Dispersion correction	-0.025451051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.55637	44.26969	-1.28668
y	3.10197	-3.18779	-0.08582
z	10.69783	-10.24620	0.45163
μ [Debye]			3.47296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66928484	Eh
Final Single Point Energy	-1531.69473589
CPCM Dielectric	-0.0282202	Eh
Nuclear Repulsion	2946.733551	Eh
Dispersion correction	-0.025451051	Eh

Report data

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