cyflufenamid_CONF6_water

Title:	cyflufenamid_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402105
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_CONF6_water
F	2.768234	1.024559	2.122482
F	-0.066384	-0.418918	-1.738474
F	1.292498	-1.476149	-3.021070
F	0.510913	-2.437295	-1.269637
F	5.268887	0.781417	1.179353
O	-1.031567	-0.901454	2.157003
O	1.080047	2.410922	-0.512086
N	0.179419	-1.082537	1.540735
N	-0.182728	1.126581	0.878934
C	-2.193523	-2.799665	1.177200
C	-3.472551	-3.574187	1.261582
C	-3.440601	-2.257886	0.549038
C	-1.662417	-2.152351	2.418290
C	0.560314	-0.030323	0.927418
C	1.893623	-0.117328	0.280713
C	2.120734	-0.743508	-0.945762
C	2.973359	0.396499	0.966839
C	0.042538	2.221778	0.088107
C	-1.130920	3.175565	0.043643
C	3.412532	-0.865037	-1.435859
C	0.966944	-1.272054	-1.744088
C	-2.381504	2.465883	-0.409241
C	4.260069	0.275970	0.475199
C	4.488524	-0.360688	-0.722672
C	-2.482921	2.011902	-1.723325
C	-3.417495	2.195207	0.478949
C	-3.596482	1.296948	-2.137303
C	-4.534190	1.478554	0.065665
C	-4.624058	1.024069	-1.242019
H	-1.444011	-3.190811	0.498811
H	-3.974828	-3.621026	2.220211
H	-3.555157	-4.477982	0.672458
H	-3.922736	-1.411607	1.023942
H	-3.505205	-2.256299	-0.531455
H	-0.966909	-2.812047	2.945208
H	-2.477544	-1.908541	3.102063
H	-1.086048	1.070896	1.333160
H	-0.872686	3.991273	-0.630148
H	-1.275658	3.602294	1.039609
H	3.606950	-1.351322	-2.380661
H	5.497202	-0.456542	-1.100993
H	-1.683790	2.217256	-2.425899
H	-3.349150	2.543474	1.502881
H	-3.661273	0.948511	-3.159856
H	-5.331853	1.275017	0.768196
H	-5.490991	0.462446	-1.564545

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	1.331182
F2	C21	1.340015
F3	C21	1.333538
F4	C21	1.338228
F5	C23	1.330046
O6	N8	1.370790
O6	C13	1.425127
O7	C18	1.213438
N8	C14	1.276085
N9	H37	1.012625
N9	C14	1.375823
N9	C18	1.369529
C10	C13	1.497128
C10	C11	1.497637
C10	C12	1.497770
C10	H30	1.083963
C11	H31	1.083257
C11	C12	1.497127
C11	H32	1.082006
C12	H33	1.083594
C12	H34	1.082424
C13	H36	1.091522
C13	H35	1.093880
C14	C15	1.484422
C15	C17	1.378629
C15	C16	1.395680
C16	C20	1.386977
C16	C21	1.499305
C17	C23	1.382700
C18	C19	1.512842
C19	H39	1.093158
C19	C22	1.507552
C19	H38	1.089063
C20	C24	1.385916
C20	H40	1.080242
C22	C25	1.393987
C22	C26	1.391195
C23	C24	1.375653
C24	H41	1.081548
C25	H42	1.083693
C25	C27	1.386562
C26	H43	1.083696
C26	C28	1.389749
C27	H44	1.082230
C27	C29	1.389931
C28	H45	1.082240
C28	C29	1.387325
C29	H46	1.082135

Solvation input


CPCM Dielectric	-0.03546086Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65909936	Eh
Nuclear Repulsion	3000.44610581	Eh
Electronic Energy	-4532.10520516	Eh
One Electron Energy	-8071.38198523	Eh
Two Electron Energy	3539.27678007	Eh
Potential Energy	-3057.45758929	Eh
Kinetic Energy	1525.79848993	Eh
Virial Ratio	2.00384101
Dispersion correction	-0.026115353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.64103	39.28768	-1.35335
y	-2.67415	2.38521	-0.28894
z	5.88802	-5.75995	0.12807
μ [Debye]			3.53250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65909936	Eh
Final Single Point Energy	-1531.68521471
CPCM Dielectric	-0.03546086	Eh
Nuclear Repulsion	3000.44610581	Eh
Dispersion correction	-0.026115353	Eh

Report data

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