cyflufenamid_CONF397_octanol

Title:	cyflufenamid_CONF397_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402271
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_CONF397_octanol
F	1.091593	-0.820933	-2.286256
F	2.280046	0.635902	3.315090
F	0.296441	0.392166	2.532074
F	1.472935	-1.335105	3.045855
F	3.641407	-0.102002	-2.681647
O	-1.573568	-2.514084	0.704954
O	-0.124736	1.807812	-0.422665
N	-0.261200	-2.145051	0.645586
N	-1.146829	-0.215850	-0.339864
C	-1.320045	-4.811314	-0.071199
C	0.099484	-5.262941	-0.222869
C	-0.937598	-6.218701	0.275004
C	-1.701558	-3.889676	1.046428
C	-0.109907	-0.982502	0.150670
C	1.291496	-0.510507	0.026876
C	2.094131	-0.142877	1.107960
C	1.843085	-0.483650	-1.238631
C	-1.101656	1.121781	-0.624974
C	-2.375883	1.645589	-1.253743
C	3.418196	0.216271	0.901056
C	1.534667	-0.115601	2.499755
C	-2.549382	3.122672	-1.062212
C	3.159375	-0.113832	-1.441941
C	3.956782	0.230834	-0.375195
C	-3.371983	3.607982	-0.050348
C	-1.879646	4.031475	-1.876965
C	-3.524282	4.974132	0.145228
C	-2.029012	5.397209	-1.683670
C	-2.851298	5.872788	-0.670494
H	-1.890461	-4.680727	-0.985490
H	0.827808	-4.888654	0.485470
H	0.483138	-5.399973	-1.225987
H	-0.914506	-6.495240	1.322655
H	-1.270728	-7.010471	-0.383559
H	-1.120460	-4.106865	1.949069
H	-2.758136	-4.003288	1.296353
H	-2.033852	-0.688208	-0.453337
H	-3.239344	1.102248	-0.863680
H	-2.319015	1.399069	-2.319598
H	4.053203	0.499022	1.727916
H	4.987804	0.514705	-0.538458
H	-3.901173	2.911931	0.590214
H	-1.243863	3.670045	-2.676500
H	-4.169073	5.335600	0.936236
H	-1.503425	6.091945	-2.326582
H	-2.969177	6.938344	-0.520060

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	1.332673
F2	C21	1.336083
F3	C21	1.338684
F4	C21	1.337620
F5	C23	1.330175
O6	C13	1.423109
O6	N8	1.364558
O7	C18	1.210760
N8	C14	1.272537
N9	C18	1.368424
N9	H37	1.011340
N9	C14	1.379705
C10	C13	1.498018
C10	H30	1.085521
C10	C11	1.497342
C10	C12	1.498953
C11	H32	1.082688
C11	H31	1.082724
C11	C12	1.495625
C12	H33	1.083780
C12	H34	1.082396
C13	H36	1.091663
C13	H35	1.095266
C14	C15	1.483925
C15	C16	1.395750
C15	C17	1.380753
C16	C20	1.387424
C16	C21	1.500279
C17	C23	1.382288
C18	C19	1.514391
C19	C22	1.499520
C19	H39	1.095469
C19	H38	1.092215
C20	H40	1.080222
C20	C24	1.385317
C22	C26	1.392225
C22	C25	1.391426
C23	C24	1.375718
C24	H41	1.081778
C25	C27	1.388456
C25	H42	1.083904
C26	H43	1.083563
C26	C28	1.387409
C27	C29	1.387765
C27	H44	1.082639
C28	C29	1.388832
C28	H45	1.082698
C29	H46	1.082560

Solvation input


CPCM Dielectric	-0.03421403Eh
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	-1531.67196625	Eh
Nuclear Repulsion	2870.78589839	Eh
Electronic Energy	-4402.45786464	Eh
One Electron Energy	-7812.27657998	Eh
Two Electron Energy	3409.81871534	Eh
Potential Energy	-3057.46620241	Eh
Kinetic Energy	1525.79423616	Eh
Virial Ratio	2.00385224
Dispersion correction	-0.021864392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.65239	25.68701	-0.96537
y	-7.58308	6.70647	-0.87662
z	-8.09338	7.48178	-0.61160
μ [Debye]			3.66094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67196625	Eh
Final Single Point Energy	-1531.69383064
CPCM Dielectric	-0.03421403	Eh
Nuclear Repulsion	2870.78589839	Eh
Dispersion correction	-0.021864392	Eh

Report data

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