cyflufenamid_CONF233_octanol

Title:	cyflufenamid_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402315
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_CONF233_octanol
F	1.908792	1.235437	2.005085
F	1.553400	-2.825636	-1.405817
F	0.890739	-1.020014	-2.369896
F	2.758719	-1.919509	-2.931578
F	4.588199	1.382058	2.014645
O	-1.343928	-1.387197	0.808692
O	1.119213	2.116991	-1.204246
N	0.020056	-1.348774	0.769825
N	-0.374887	0.737299	-0.193968
C	-3.274593	-2.669347	1.218543
C	-4.124384	-3.271815	2.294442
C	-4.184622	-1.800582	2.032579
C	-1.797315	-2.586555	1.431389
C	0.453052	-0.274040	0.242351
C	1.929898	-0.166142	0.131966
C	2.672001	-0.829106	-0.846796
C	2.602729	0.580462	1.076310
C	-0.026606	1.839079	-0.921507
C	-1.189611	2.688709	-1.401660
C	4.056088	-0.736012	-0.853591
C	1.970742	-1.649674	-1.888315
C	-2.507573	2.444850	-0.724202
C	3.982667	0.663404	1.073209
C	4.716489	0.008740	0.110144
C	-2.807035	3.079324	0.479779
C	-3.427742	1.542922	-1.254310
C	-3.997434	2.816427	1.140687
C	-4.617848	1.274063	-0.591347
C	-4.904869	1.909345	0.608404
H	-3.578285	-2.867954	0.195933
H	-3.634536	-3.609312	3.199956
H	-4.963609	-3.884151	1.990830
H	-3.735999	-1.133083	2.758467
H	-5.067447	-1.403024	1.548316
H	-1.289056	-3.446014	0.984692
H	-1.554537	-2.567051	2.499408
H	-1.358387	0.591440	-0.005165
H	-1.273719	2.499575	-2.476324
H	-0.882793	3.730995	-1.298088
H	4.643207	-1.240596	-1.607184
H	5.795861	0.082119	0.111858
H	-2.100357	3.783200	0.903942
H	-3.209080	1.042358	-2.190558
H	-4.216917	3.319079	2.073939
H	-5.321413	0.568593	-1.014609
H	-5.833129	1.701448	1.124813

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	1.331602
F2	C21	1.337858
F3	C21	1.339701
F4	C21	1.334959
F5	C23	1.330201
O6	C13	1.425402
O6	N8	1.365079
O7	C18	1.212468
N8	C14	1.273094
N9	C18	1.365479
N9	C14	1.377920
N9	H37	1.012025
C10	C13	1.494827
C10	H30	1.085083
C10	C12	1.498519
C10	C11	1.497555
C11	H32	1.082328
C11	C12	1.495569
C11	H31	1.083426
C12	H33	1.083389
C12	H34	1.082563
C13	H35	1.093863
C13	H36	1.095439
C14	C15	1.484891
C15	C16	1.395784
C15	C17	1.379096
C16	C20	1.387231
C16	C21	1.499953
C17	C23	1.382432
C18	C19	1.518222
C19	H39	1.091432
C19	H38	1.094417
C19	C22	1.501812
C20	C24	1.385486
C20	H40	1.080378
C22	C25	1.393487
C22	C26	1.393269
C23	C24	1.376435
C24	H41	1.081865
C25	H42	1.083859
C25	C27	1.386710
C26	H43	1.083945
C26	C28	1.388581
C27	H44	1.082493
C27	C29	1.389086
C28	H45	1.082517
C28	C29	1.387576
C29	H46	1.082389

Solvation input


CPCM Dielectric	-0.02907993Eh
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	-1531.67205412	Eh
Nuclear Repulsion	2926.02058791	Eh
Electronic Energy	-4457.69264202	Eh
One Electron Energy	-7922.20600182	Eh
Two Electron Energy	3464.51335979	Eh
Potential Energy	-3057.46470220	Eh
Kinetic Energy	1525.79264808	Eh
Virial Ratio	2.00385335
Dispersion correction	-0.024108051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.15633	44.77376	-1.38257
y	0.29745	-0.51970	-0.22225
z	10.74680	-10.54953	0.19728
μ [Debye]			3.59448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67205412	Eh
Final Single Point Energy	-1531.69616217
CPCM Dielectric	-0.02907993	Eh
Nuclear Repulsion	2926.02058791	Eh
Dispersion correction	-0.024108051	Eh

Report data

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