cyflufenamid_CONF44_octanol

Title:	cyflufenamid_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402258
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_CONF44_octanol
F	2.536253	1.060783	2.112872
F	1.469165	-1.616262	-3.034442
F	0.658415	-2.629215	-1.324068
F	-0.026262	-0.654872	-1.831028
F	5.104411	0.802757	1.372591
O	-1.295022	-0.745283	1.903121
O	1.197284	2.332495	-0.709014
N	-0.049999	-1.011190	1.401227
N	-0.265933	1.163445	0.580656
C	-2.616021	-2.640720	1.144608
C	-1.857726	-3.672034	0.368438
C	-2.948072	-4.093910	1.300893
C	-1.970384	-1.933639	2.296069
C	0.426405	-0.012114	0.770714
C	1.811716	-0.164204	0.256728
C	2.137053	-0.843818	-0.917105
C	2.833548	0.381667	1.006207
C	0.100971	2.222431	-0.205134
C	-0.976312	3.277189	-0.363250
C	3.465030	-0.980655	-1.296231
C	1.060138	-1.435443	-1.776607
C	-2.374675	2.727459	-0.429534
C	4.154501	0.252393	0.621268
C	4.478706	-0.434530	-0.526560
C	-3.294692	2.973677	0.584344
C	-2.754967	1.921751	-1.502942
C	-4.571646	2.427434	0.529310
C	-4.026686	1.374030	-1.558431
C	-4.939330	1.625109	-0.540173
H	-3.332620	-2.042479	0.590295
H	-0.837189	-3.878273	0.664314
H	-2.039671	-3.740647	-0.696343
H	-2.663503	-4.583230	2.225152
H	-3.880560	-4.448506	0.881000
H	-1.282543	-2.596894	2.830342
H	-2.725156	-1.593202	3.007763
H	-1.207446	1.168553	0.952177
H	-0.735272	3.844753	-1.263096
H	-0.878852	3.969214	0.478846
H	3.734707	-1.508547	-2.199681
H	5.514449	-0.535760	-0.822038
H	-3.011161	3.595720	1.425268
H	-2.047937	1.719043	-2.299629
H	-5.277429	2.629992	1.324755
H	-4.306663	0.747375	-2.395661
H	-5.932643	1.197092	-0.583367

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	1.332025
F2	C21	1.334971
F3	C21	1.338381
F4	C21	1.338849
F5	C23	1.330307
O6	C13	1.422221
O6	N8	1.368461
O7	C18	1.211574
N8	C14	1.273837
N9	C18	1.368772
N9	C14	1.377459
N9	H37	1.012176
C10	C12	1.498814
C10	C11	1.497017
C10	H30	1.085665
C10	C13	1.497556
C11	C12	1.495428
C11	H32	1.082391
C11	H31	1.082392
C12	H33	1.083821
C12	H34	1.082397
C13	H35	1.094751
C13	H36	1.091827
C14	C15	1.485395
C15	C17	1.379795
C15	C16	1.394849
C16	C20	1.387798
C16	C21	1.499503
C17	C23	1.381958
C18	C19	1.515933
C19	H39	1.094314
C19	H38	1.090849
C19	C22	1.504000
C20	C24	1.384986
C20	H40	1.080564
C22	C25	1.391044
C22	C26	1.394988
C23	C24	1.376402
C24	H41	1.081813
C25	H42	1.083735
C25	C27	1.389972
C26	C28	1.385766
C26	H43	1.084293
C27	H44	1.082540
C27	C29	1.386618
C28	H45	1.082607
C28	C29	1.390255
C29	H46	1.082467

Solvation input


CPCM Dielectric	-0.02863709Eh
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	-1531.67035137	Eh
Nuclear Repulsion	2974.74406675	Eh
Electronic Energy	-4506.41441812	Eh
One Electron Energy	-8019.75364542	Eh
Two Electron Energy	3513.33922730	Eh
Potential Energy	-3057.46500900	Eh
Kinetic Energy	1525.79465763	Eh
Virial Ratio	2.00385091
Dispersion correction	-0.024955611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.17819	36.84317	-1.33501
y	-2.82759	2.74170	-0.08590
z	6.48765	-6.40161	0.08604
μ [Debye]			3.40737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67035137	Eh
Final Single Point Energy	-1531.69530698
CPCM Dielectric	-0.02863709	Eh
Nuclear Repulsion	2974.74406675	Eh
Dispersion correction	-0.024955611	Eh

Report data

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