cyflufenamid_CONF291_octanol

Title:	cyflufenamid_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402300
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_CONF291_octanol
F	1.476678	1.298982	1.852332
F	3.144777	-1.949403	-2.794513
F	2.060477	-3.010288	-1.277914
F	1.112860	-1.411050	-2.362893
F	4.096759	1.863502	2.015184
O	-1.331434	-1.761084	0.464582
O	0.935068	1.826502	-1.552772
N	0.017648	-1.582814	0.550425
N	-0.496006	0.489933	-0.400974
C	-3.119929	-3.273970	0.676143
C	-4.071208	-3.914187	1.639366
C	-4.276094	-2.492372	1.222840
C	-1.733491	-2.953742	1.132732
C	0.383418	-0.461312	0.072472
C	1.842278	-0.191632	0.086073
C	2.748040	-0.814436	-0.774150
C	2.327186	0.702011	1.019099
C	-0.191353	1.566575	-1.188754
C	-1.392121	2.385015	-1.618553
C	4.103125	-0.533624	-0.678450
C	2.265445	-1.796020	-1.801468
C	-2.457899	2.541803	-0.569476
C	3.677256	0.988196	1.104745
C	4.572032	0.372379	0.259752
C	-2.241699	3.382196	0.521550
C	-3.659673	1.844694	-0.652848
C	-3.207179	3.522874	1.506165
C	-4.628196	1.982920	0.334197
C	-4.403789	2.821672	1.415560
H	-3.196498	-3.593356	-0.358137
H	-3.723751	-4.104863	2.647613
H	-4.746126	-4.666854	1.252976
H	-4.066147	-1.713868	1.946687
H	-5.095067	-2.266811	0.551836
H	-1.042212	-3.763911	0.883504
H	-1.701399	-2.802953	2.217710
H	-1.473099	0.322760	-0.196160
H	-1.805562	1.896440	-2.506601
H	-1.017288	3.356805	-1.941119
H	4.817991	-1.007255	-1.335843
H	5.627505	0.598560	0.331434
H	-1.310662	3.932241	0.598868
H	-3.842452	1.190414	-1.497496
H	-3.026840	4.182341	2.345557
H	-5.559223	1.436347	0.253490
H	-5.158038	2.932886	2.184006

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	1.331922
F2	C21	1.335249
F3	C21	1.338121
F4	C21	1.338601
F5	C23	1.330805
O6	N8	1.363514
O6	C13	1.424959
O7	C18	1.211980
N8	C14	1.272790
N9	C18	1.368418
N9	C14	1.379277
N9	H37	1.012228
C10	C12	1.498830
C10	C13	1.494399
C10	H30	1.085175
C10	C11	1.497534
C11	C12	1.495670
C11	H32	1.082275
C11	H31	1.083349
C12	H33	1.083559
C12	H34	1.082516
C13	H36	1.095876
C13	H35	1.093780
C14	C15	1.483639
C15	C16	1.395806
C15	C17	1.379953
C16	C20	1.387180
C16	C21	1.500596
C17	C23	1.382724
C18	C19	1.515393
C19	C22	1.503671
C19	H38	1.094654
C19	H39	1.090378
C20	C24	1.385979
C20	H40	1.080521
C22	C26	1.391823
C22	C25	1.394038
C23	C24	1.376179
C24	H41	1.081813
C25	C27	1.386149
C25	H42	1.084139
C26	H43	1.083938
C26	C28	1.389749
C27	H44	1.082588
C27	C29	1.389881
C28	C29	1.386798
C28	H45	1.082620
C29	H46	1.082483

Solvation input


CPCM Dielectric	-0.02954354Eh
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	-1531.67191857	Eh
Nuclear Repulsion	2908.02865269	Eh
Electronic Energy	-4439.70057126	Eh
One Electron Energy	-7886.21546858	Eh
Two Electron Energy	3446.51489732	Eh
Potential Energy	-3057.45923159	Eh
Kinetic Energy	1525.78731302	Eh
Virial Ratio	2.00385677
Dispersion correction	-0.023049684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.50066	44.14364	-1.35701
y	-0.54605	0.47646	-0.06958
z	9.62035	-9.22429	0.39606
μ [Debye]			3.59751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67191857	Eh
Final Single Point Energy	-1531.69496825
CPCM Dielectric	-0.02954354	Eh
Nuclear Repulsion	2908.02865269	Eh
Dispersion correction	-0.023049684	Eh

Report data

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