cyflufenamid_CONF312_octanol

Title:	cyflufenamid_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402293
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_CONF312_octanol
F	1.346480	1.703615	1.339061
F	0.989457	-1.827250	-2.221714
F	2.988592	-2.591123	-2.386781
F	1.744369	-3.214074	-0.757060
F	3.966757	2.199577	1.445169
O	-1.481521	-1.621746	0.750969
O	0.714523	1.522262	-1.951370
N	-0.129269	-1.457103	0.730815
N	-0.661709	0.465101	-0.490543
C	-3.295781	-2.966506	1.421041
C	-3.737107	-3.736303	0.213888
C	-3.788211	-4.374192	1.565866
C	-1.837911	-2.700446	1.612213
C	0.224666	-0.432626	0.063433
C	1.684282	-0.184326	-0.007152
C	2.580418	-1.006555	-0.693677
C	2.185434	0.892331	0.696101
C	-0.372186	1.421827	-1.424274
C	-1.539980	2.322975	-1.770291
C	3.942497	-0.748489	-0.634553
C	2.075381	-2.160828	-1.511629
C	-2.340936	2.771432	-0.577425
C	3.541840	1.149995	0.746673
C	4.429281	0.328187	0.090393
C	-3.583073	2.211088	-0.294082
C	-1.830244	3.743636	0.281532
C	-4.301249	2.608801	0.826784
C	-2.549182	4.147456	1.396125
C	-3.786794	3.579169	1.673448
H	-3.961459	-2.185410	1.773450
H	-2.973385	-4.070162	-0.478432
H	-4.670402	-3.453784	-0.256105
H	-3.063996	-5.146556	1.795146
H	-4.755967	-4.524070	2.026639
H	-1.247181	-3.585879	1.356072
H	-1.615124	-2.434875	2.650823
H	-1.616120	0.403086	-0.159413
H	-2.178236	1.775728	-2.470850
H	-1.135754	3.177813	-2.312615
H	4.650753	-1.375530	-1.156501
H	5.491007	0.530438	0.136047
H	-3.992979	1.455272	-0.954297
H	-0.865309	4.191419	0.072767
H	-5.264722	2.160856	1.034124
H	-2.144058	4.909224	2.050073
H	-4.347665	3.896098	2.543378

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	1.332450
F2	C21	1.339674
F3	C21	1.336039
F4	C21	1.337262
F5	C23	1.330441
O6	N8	1.362387
O6	C13	1.425605
O7	C18	1.211963
N8	C14	1.272879
N9	C18	1.367846
N9	C14	1.377848
N9	H37	1.012123
C10	C12	1.498346
C10	C11	1.498190
C10	H30	1.085095
C10	C13	1.494229
C11	C12	1.495780
C11	H32	1.082474
C11	H31	1.083531
C12	H33	1.083330
C12	H34	1.082279
C13	H36	1.094930
C13	H35	1.094788
C14	C15	1.482267
C15	C16	1.396580
C15	C17	1.380184
C16	C20	1.387571
C16	C21	1.502150
C17	C23	1.381588
C18	C19	1.515103
C19	H38	1.094364
C19	C22	1.505182
C19	H39	1.090074
C20	C24	1.386267
C20	H40	1.080387
C22	C25	1.391824
C22	C26	1.394200
C23	C24	1.376090
C24	H41	1.081782
C25	H42	1.084050
C25	C27	1.389350
C26	C28	1.386456
C26	H43	1.084063
C27	C29	1.386765
C27	H44	1.082555
C28	C29	1.389799
C28	H45	1.082619
C29	H46	1.082496

Solvation input


CPCM Dielectric	-0.03014456Eh
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	-1531.67150499	Eh
Nuclear Repulsion	2907.76154367	Eh
Electronic Energy	-4439.43304866	Eh
One Electron Energy	-7885.75618284	Eh
Two Electron Energy	3446.32313418	Eh
Potential Energy	-3057.46064942	Eh
Kinetic Energy	1525.78914443	Eh
Virial Ratio	2.00385529
Dispersion correction	-0.022723631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.97566	40.70624	-1.26942
y	-0.33858	0.45222	0.11364
z	9.91159	-9.18169	0.72990
μ [Debye]			3.73315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67150499	Eh
Final Single Point Energy	-1531.69422862
CPCM Dielectric	-0.03014456	Eh
Nuclear Repulsion	2907.76154367	Eh
Dispersion correction	-0.022723631	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License