cyflufenamid_CONF41_octanol

Title:	cyflufenamid_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402267
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_CONF41_octanol
F	2.415999	1.012468	2.174559
F	0.640808	-2.638927	-1.333560
F	0.025800	-0.663784	-1.916163
F	1.565183	-1.674520	-3.016648
F	5.009939	0.650125	1.604305
O	-1.452939	-0.712504	1.700452
O	1.250137	2.277137	-0.811400
N	-0.165352	-0.967850	1.323764
N	-0.318697	1.179519	0.412797
C	-2.410559	-2.919404	1.294583
C	-1.426830	-3.991878	0.942405
C	-2.607494	-4.316738	1.801223
C	-2.054148	-1.858617	2.290005
C	0.351920	0.008251	0.692057
C	1.763200	-0.181469	0.269840
C	2.135663	-0.880468	-0.878716
C	2.753964	0.325411	1.084602
C	0.123969	2.212328	-0.367517
C	-0.896088	3.306811	-0.608085
C	3.478736	-1.062494	-1.175921
C	1.092472	-1.462550	-1.786492
C	-2.331825	2.862644	-0.630244
C	4.091322	0.143216	0.785705
C	4.461527	-0.551944	-0.343110
C	-3.235522	3.307179	0.329045
C	-2.777796	1.983810	-1.617559
C	-4.561001	2.891229	0.300793
C	-4.098141	1.564236	-1.644925
C	-4.995007	2.018218	-0.685043
H	-3.082225	-2.595195	0.505937
H	-0.450798	-3.959375	1.409691
H	-1.422202	-4.359269	-0.075654
H	-2.435658	-4.501573	2.855209
H	-3.411931	-4.902188	1.375234
H	-1.404833	-2.260243	3.075053
H	-2.952744	-1.467380	2.770664
H	-1.277789	1.217245	0.733907
H	-0.624390	3.783960	-1.551179
H	-0.744074	4.058904	0.172271
H	3.785324	-1.604065	-2.059219
H	5.509243	-0.692372	-0.572924
H	-2.901704	3.987132	1.104032
H	-2.086211	1.627379	-2.372706
H	-5.252803	3.250227	1.052096
H	-4.429756	0.882776	-2.417938
H	-6.026678	1.691290	-0.707582

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	1.332019
F2	C21	1.339033
F3	C21	1.338892
F4	C21	1.334792
F5	C23	1.330759
O6	C13	1.422181
O6	N8	1.365641
O7	C18	1.212224
N8	C14	1.272555
N9	C14	1.378253
N9	C18	1.368042
N9	H37	1.012123
C10	C11	1.497315
C10	H30	1.085453
C10	C13	1.497719
C10	C12	1.499336
C11	H32	1.082332
C11	C12	1.495684
C11	H31	1.082613
C12	H33	1.083780
C12	H34	1.082283
C13	H35	1.095086
C13	H36	1.091593
C14	C15	1.485252
C15	C17	1.379267
C15	C16	1.395174
C16	C20	1.387555
C16	C21	1.500375
C17	C23	1.382411
C18	C19	1.515349
C19	H39	1.094398
C19	H38	1.091292
C19	C22	1.503036
C20	C24	1.385682
C20	H40	1.080514
C22	C25	1.390868
C22	C26	1.395002
C23	C24	1.376417
C24	H41	1.081778
C25	H42	1.083686
C25	C27	1.389499
C26	C28	1.385678
C26	H43	1.084242
C27	H44	1.082555
C27	C29	1.386500
C28	H45	1.082546
C28	C29	1.389907
C29	H46	1.082467

Solvation input


CPCM Dielectric	-0.02872290Eh
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	-1531.67091366	Eh
Nuclear Repulsion	2954.80176393	Eh
Electronic Energy	-4486.47267758	Eh
One Electron Energy	-7979.93230873	Eh
Two Electron Energy	3493.45963115	Eh
Potential Energy	-3057.46421872	Eh
Kinetic Energy	1525.79330507	Eh
Virial Ratio	2.00385217
Dispersion correction	-0.024205508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.63787	35.33782	-1.30005
y	-2.38464	2.35985	-0.02479
z	7.37230	-7.22793	0.14437
μ [Debye]			3.32538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67091366	Eh
Final Single Point Energy	-1531.69511917
CPCM Dielectric	-0.0287229	Eh
Nuclear Repulsion	2954.80176393	Eh
Dispersion correction	-0.024205508	Eh

Report data

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