A20

Title:	A20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484515
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H10F6NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
A20
C	-0.238899	-1.856810	0.058598
C	1.125765	-1.848631	0.322544
C	1.713810	-0.679742	0.784981
C	0.947721	0.457357	0.999532
C	-0.413074	0.430797	0.726435
C	-1.019439	-0.723901	0.255955
H	2.777857	-0.673119	0.987428
H	-1.024510	1.310325	0.888672
C	1.587856	1.752449	1.499644
H	1.003407	2.193570	2.303950
H	2.594916	1.540770	1.867371
H	2.388384	2.264400	-0.455024
C	0.932437	3.725230	-0.017192
C	1.139620	4.329874	-1.293715
C	-0.029373	4.289174	0.874348
C	0.418534	5.438942	-1.660797
H	1.871682	3.897410	-1.967405
C	-0.743138	5.395020	0.495499
H	-0.192880	3.847846	1.849220
C	-0.518289	5.964177	-0.767068
H	0.568592	5.902355	-2.627725
H	-1.475615	5.833525	1.161605
H	-1.089585	6.840311	-1.056668
C	1.679868	2.606789	0.298179
C	2.007005	-3.078950	0.135911
F	3.293391	-2.708443	0.003471
F	1.669551	-3.763674	-0.960909
F	1.926914	-3.891674	1.191340
C	-2.511900	-0.685283	-0.046723
F	-3.097088	0.315710	0.639294
F	-3.121080	-1.820706	0.297197
F	-2.730500	-0.456579	-1.346570
N	-0.876033	-3.096412	-0.449222
O	-1.252410	-3.064546	-1.597004
O	-0.956624	-4.012124	0.332820

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.389847
C1	N33	1.483386
C1	C2	1.389979
C2	C3	1.387785
C2	C25	1.524828
C3	C4	1.387775
C3	H7	1.083155
C4	C9	1.528773
C4	C5	1.388182
C5	H8	1.083395
C5	C6	1.386491
C6	C29	1.523334
C9	H11	1.092795
C9	C24	1.477119
C9	H10	1.087693
H12	C24	1.089284
C13	C24	1.381674
C13	C14	1.427596
C13	C15	1.427570
C14	C16	1.372861
C14	H17	1.084803
C15	H19	1.082534
C15	C18	1.369629
C16	H21	1.082691
C16	C20	1.397233
C18	C20	1.403058
C18	H22	1.082823
C20	H23	1.085292
C25	F26	1.345215
C25	F27	1.336314
C25	F28	1.334491
C29	F30	1.347238
C29	F32	1.337794
C29	F31	1.333629
N33	O34	1.208337
N33	O35	1.206902

Total SCF energy

	Value	Units
Total Energy	-1420.40848922301348	Eh
Nuclear Repulsion	2281.78218047755036	Eh
Electronic Energy	-3702.19072048795215	Eh
One Electron Energy	-6464.59261381245051	Eh
Two Electron Energy	2762.40189332449836	Eh
Potential Energy	-2835.65273884975022	Eh
Kinetic Energy	1415.24424962673675	Eh
Virial Ratio	2.00364900941844

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.899846625	-6.825865210	2.073981415
y	42.761632986	-34.417515872	8.344117114
z	2.856359046	-2.305340819	0.551018227
μ [Debye]			21.899225046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1420.40848922	Eh
Dispersion correction	-0.08439534	Eh
Final Single Point Energy	-1420.49323414	Eh
Nuclear Repulsion	2281.78218048	Eh
Zero point vibrational energy	0.24127985	Eh


Total enthalpy	-1420.22987536	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0332926	Eh
Rotational entropy	0.01685826	Eh
Translational entropy	0.02069421	Eh
Final entropy	0.07084508	Eh
Final Gibbs free energy	-1420.30072044	Eh

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