TSAB20

Title:	TSAB20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484687
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H10F6NO2
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
TSAB20
C	-0.058398	-2.153532	0.001930
C	1.242732	-1.670928	-0.093008
C	1.440122	-0.301334	-0.113236
C	0.354885	0.574708	-0.041149
C	-0.941923	0.065424	0.071284
C	-1.157379	-1.298852	0.085537
H	2.450060	0.083243	-0.193012
H	-1.795251	0.722607	0.175230
C	0.627506	2.002761	-0.052699
H	1.658113	2.306784	0.120471
H	0.342029	2.618231	-1.299440
H	-1.318404	2.734455	-0.531793
C	-0.054069	4.467292	-0.106409
C	-0.951868	5.364003	-0.691894
C	1.024072	4.944204	0.645306
C	-0.761359	6.727964	-0.544847
H	-1.796026	4.992602	-1.264063
C	1.206571	6.307657	0.791801
H	1.703623	4.262691	1.145168
C	0.318687	7.197706	0.192935
H	-1.455636	7.423604	-1.000157
H	2.033549	6.680824	1.383674
H	0.464909	8.264817	0.314139
C	-0.296700	3.031038	-0.303134
N	-0.284602	-3.620008	0.025269
O	-0.796333	-4.085139	-0.963154
O	0.066629	-4.189098	1.028726
C	-2.592506	-1.811096	0.187825
F	-3.386250	-0.849558	0.689576
F	-2.676180	-2.872314	0.990962
F	-3.063854	-2.140170	-1.016154
C	2.462811	-2.587093	-0.158485
F	3.500554	-1.924071	-0.695281
F	2.225729	-3.659842	-0.915443
F	2.821176	-2.987929	1.061850

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	1.394714
C1	N25	1.484003
C1	C2	1.390992
C2	C3	1.383893
C2	C32	1.527167
C3	C4	1.396562
C3	H7	1.083623
C4	C9	1.453888
C4	C5	1.397756
C5	H8	1.082064
C5	C6	1.381258
C6	C28	1.527235
C9	H10	1.088379
C9	H11	1.419388
C9	C24	1.405072
H11	C24	1.253399
H12	C24	1.088175
C13	C24	1.469829
C13	C14	1.397471
C13	C15	1.398180
C14	C16	1.385029
C14	H17	1.085320
C15	H19	1.084487
C15	C18	1.383391
C16	H21	1.083163
C16	C20	1.389777
C18	H22	1.083264
C18	C20	1.392539
C20	H23	1.083881
N25	O27	1.205882
N25	O26	1.206315
C28	F30	1.333497
C28	F29	1.344001
C28	F31	1.334175
C32	F33	1.343376
C32	F34	1.334160
C32	F35	1.333534

Total SCF energy

	Value	Units
Total Energy	-1420.37658670538030	Eh
Nuclear Repulsion	2220.57836548925525	Eh
Electronic Energy	-3640.95494413385586	Eh
One Electron Energy	-6340.93830281688861	Eh
Two Electron Energy	2699.98335868303275	Eh
Potential Energy	-2835.48361012709756	Eh
Kinetic Energy	1415.10702342171703	Eh
Virial Ratio	2.00372379134330

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.690536161	-2.034524093	0.656012068
y	51.334854932	-44.586573584	6.748281348
z	-1.194180506	0.764077134	-0.430103373
μ [Debye]			17.268265865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1420.37658671	Eh
Dispersion correction	-0.08234734	Eh
Final Single Point Energy	-1420.46036813	Eh
Nuclear Repulsion	2220.57836549	Eh
Zero point vibrational energy	0.23682735	Eh


Total enthalpy	-1420.20162369	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03257491	Eh
Rotational entropy	0.01706195	Eh
Translational entropy	0.02069421	Eh
Final entropy	0.07033107	Eh
Final Gibbs free energy	-1420.27195476	Eh

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