cyflufenamid_CONF401_octanol

Title:	cyflufenamid_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402269
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_CONF401_octanol
F	1.509862	0.461039	2.256933
F	-0.265501	-0.941981	-2.281319
F	1.524370	-1.397334	-3.377393
F	0.816781	-2.753299	-1.872756
F	3.982891	1.296919	1.656538
O	-1.401477	-2.503340	1.386620
O	-0.233084	1.770453	-0.362034
N	-0.144493	-2.124713	1.014648
N	-1.208646	-0.117800	0.443386
C	-0.858450	-3.794320	3.380434
C	-0.295800	-5.069422	3.932111
C	0.611480	-3.918268	3.637578
C	-1.385303	-3.797586	1.979594
C	-0.107637	-0.939510	0.553965
C	1.238703	-0.475116	0.127413
C	1.778376	-0.728536	-1.135855
C	2.008648	0.201407	1.049565
C	-1.231382	1.156898	-0.058832
C	-2.631113	1.719429	-0.190068
C	3.062550	-0.303023	-1.440406
C	0.966806	-1.457054	-2.166767
C	-2.647538	3.062538	-0.854017
C	3.285263	0.633576	0.738284
C	3.820294	0.382538	-0.503623
C	-2.439358	3.168675	-2.227467
C	-2.850453	4.222571	-0.115843
C	-2.433309	4.408431	-2.847668
C	-2.847594	5.466761	-0.734184
C	-2.636259	5.562975	-2.101461
H	-1.422043	-3.182252	4.077245
H	-0.252248	-5.931387	3.276716
H	-0.508462	-5.309433	4.965750
H	1.270416	-3.997806	2.782186
H	1.027485	-3.365358	4.470339
H	-2.430136	-4.113135	1.961774
H	-0.818188	-4.489421	1.347867
H	-2.098347	-0.526381	0.697895
H	-3.072938	1.774155	0.809535
H	-3.241760	1.002797	-0.748446
H	3.498259	-0.491266	-2.410695
H	4.819487	0.721884	-0.741308
H	-2.281938	2.273588	-2.818499
H	-3.013370	4.155366	0.953403
H	-2.269237	4.474710	-3.915675
H	-3.009126	6.360526	-0.145113
H	-2.631147	6.531157	-2.585504

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	1.331891
F2	C21	1.340523
F3	C21	1.334189
F4	C21	1.337610
F5	C23	1.330376
O6	C13	1.423711
O6	N8	1.364452
O7	C18	1.210364
N8	C14	1.272122
N9	H37	1.011574
N9	C18	1.370254
N9	C14	1.378280
C10	C13	1.496642
C10	H30	1.085269
C10	C12	1.497391
C10	C11	1.498936
C11	H32	1.082238
C11	C12	1.495012
C11	H31	1.083708
C12	H34	1.082710
C12	H33	1.082690
C13	H36	1.095141
C13	H35	1.091588
C14	C15	1.486688
C15	C16	1.396895
C15	C17	1.378718
C16	C20	1.386692
C16	C21	1.500721
C17	C23	1.383261
C18	C19	1.514236
C19	H38	1.094263
C19	H39	1.094640
C19	C22	1.498346
C20	H40	1.080157
C20	C24	1.386266
C22	C26	1.389875
C22	C25	1.393187
C23	C24	1.375359
C24	H41	1.081682
C25	C27	1.386247
C25	H42	1.084104
C26	C28	1.389375
C26	H43	1.083672
C27	C29	1.389599
C27	H44	1.082567
C28	C29	1.386855
C28	H45	1.082549
C29	H46	1.082451

Solvation input


CPCM Dielectric	-0.03376833Eh
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	-1531.67111952	Eh
Nuclear Repulsion	2876.15706155	Eh
Electronic Energy	-4407.82818107	Eh
One Electron Energy	-7822.98303970	Eh
Two Electron Energy	3415.15485863	Eh
Potential Energy	-3057.46776620	Eh
Kinetic Energy	1525.79664668	Eh
Virial Ratio	2.00385010
Dispersion correction	-0.022032059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.87304	21.82605	-1.04699
y	-0.88812	0.29873	-0.58939
z	14.82063	-14.53757	0.28306
μ [Debye]			3.13754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67111952	Eh
Final Single Point Energy	-1531.69315158
CPCM Dielectric	-0.03376833	Eh
Nuclear Repulsion	2876.15706155	Eh
Dispersion correction	-0.022032059	Eh

Report data

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