TSCD15

Title:	TSCD15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374769
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F3AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
TSCD15
Au	0.276357	-2.234810	0.201184
C	1.104710	-0.334096	-0.077429
C	0.798694	0.211248	-1.194982
C	0.668868	2.482581	-1.670571
C	1.931781	1.968323	-1.670752
H	2.694008	2.316241	-0.969609
C	0.026085	0.304988	-2.462931
H	-0.844618	-0.365444	-2.415137
H	0.656341	-0.018917	-3.304602
C	-0.352631	1.790364	-2.552097
P	-0.624313	-4.344093	0.574563
C	-2.389541	-4.303460	1.008247
C	-0.511427	-5.441264	-0.870850
H	1.755519	0.090514	0.692762
C	0.183518	-5.248097	1.928815
H	0.096742	-4.672744	2.861820
H	-0.288739	-6.232969	2.062861
H	1.249767	-5.384776	1.697352
H	-2.528361	-3.725856	1.933510
H	-2.769655	-5.325549	1.155847
H	-2.955953	-3.817602	0.200668
H	-1.036049	-4.985111	-1.722772
H	-0.964782	-6.418031	-0.644048
H	0.544323	-5.584948	-1.142860
H	2.298161	1.354472	-2.497437
H	-0.337939	2.174423	-3.582958
H	-1.361647	1.946384	-2.150398
C	0.246389	3.564827	-0.754009
C	-0.892094	4.322575	-1.062569
C	0.973724	3.857597	0.410025
C	-1.274275	5.360929	-0.229023
H	-1.488507	4.139118	-1.957599
C	0.558823	4.886314	1.236030
H	1.855701	3.288364	0.707569
C	-0.563371	5.653393	0.930063
F	-2.340683	6.099866	-0.518782
F	-0.945100	6.639053	1.727913
F	1.226910	5.168561	2.350260

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C2	2.092010
Au1	P11	2.323724
C2	C3	1.280613
C2	H14	1.094093
C3	C7	1.487752
C4	C5	1.363602
C4	C28	1.479808
C4	C10	1.516480
C5	H25	1.092911
C5	H6	1.092538
C7	H9	1.100249
C7	H8	1.099949
C7	C10	1.535486
C10	H26	1.100178
C10	H27	1.097186
P11	C12	1.818176
P11	C13	1.818171
P11	C15	1.817639
C12	H19	1.099549
C12	H20	1.100426
C12	H21	1.099575
C13	H23	1.100474
C13	H22	1.099579
C13	H24	1.099656
C15	H18	1.099610
C15	H16	1.099572
C15	H17	1.100440
C28	C30	1.403462
C28	C29	1.401975
C29	C31	1.385294
C29	H32	1.091075
C30	C33	1.382999
C30	H34	1.091074
C31	F36	1.329366
C31	C35	1.390827
C33	F38	1.329478
C33	C35	1.393322
C35	F37	1.324314

Solvation input


CPCM Dielectric	-0.07713404906595Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1357.89699023658591	Eh
Nuclear Repulsion	1749.03321831323046	Eh
Electronic Energy	-3106.84962410096841	Eh
One Electron Energy	-5370.93914271700942	Eh
Two Electron Energy	2264.08951861604100	Eh
Potential Energy	-2615.93631232308098	Eh
Kinetic Energy	1258.03932208649508	Eh
Virial Ratio	2.07937563349329
Dispersion correction	-0.016863983	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.89699024	Eh
Final Single Point Energy	-1357.91610783
CPCM Dielectric	-0.07713405	Eh
Nuclear Repulsion	1749.03321831	Eh
Zero point vibrational energy	0.29394924	Eh
Dispersion correction	-0.016863983	Eh


Total enthalpy	-1357.59826797	Eh
Final Gibbs free energy	-1357.67237056	Eh

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