LLT_TSEF15

Title:	LLT_TSEF15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484925
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F3AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
LLT_TSEF15
Au	-0.054168	-2.025231	0.222004
C	1.285773	0.195841	1.071620
C	0.078795	-0.164302	1.196036
C	0.581184	2.389824	1.942893
C	1.843279	1.978194	2.220579
H	2.039464	1.390054	3.110565
C	-1.074036	0.549906	1.800855
H	-1.694784	-0.117464	2.414658
H	-1.708547	0.921254	0.980422
C	-0.547798	1.738549	2.663464
P	-0.317992	-4.053998	-0.824153
C	0.639356	-4.201800	-2.360440
C	0.189049	-5.465882	0.199423
H	2.275886	0.088695	0.664833
C	-2.039283	-4.393016	-1.293765
H	-2.395379	-3.607649	-1.977110
H	-2.108016	-5.372026	-1.793025
H	-2.672180	-4.395417	-0.393727
H	0.326721	-3.416380	-3.064758
H	0.472010	-5.190454	-2.815664
H	1.709951	-4.076447	-2.139749
H	1.253093	-5.366756	0.461407
H	0.033165	-6.406584	-0.351348
H	-0.405290	-5.480354	1.125236
H	2.701865	2.381136	1.693918
H	-1.383976	2.425457	2.846848
H	-0.194885	1.349255	3.627241
C	0.287500	3.311838	0.814515
C	-0.833317	4.152419	0.866117
C	1.124823	3.344617	-0.311993
C	-1.090289	5.019410	-0.187163
H	-1.509267	4.171048	1.722092
C	0.839323	4.211717	-1.354209
H	1.992327	2.689678	-0.408791
C	-0.265175	5.061568	-1.307561
F	-2.146041	5.835645	-0.148165
F	-0.527341	5.889736	-2.315414
F	1.616083	4.245834	-2.439564

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	P11	2.297813
Au1	C3	2.104632
C2	H14	1.075769
C2	C3	1.265693
C3	C7	1.484897
C4	C28	1.486471
C4	C5	1.356257
C4	C10	1.489289
C5	H6	1.084653
C5	H25	1.084852
C7	H9	1.101641
C7	H8	1.098847
C7	C10	1.560094
C10	H27	1.097708
C10	H26	1.097573
P11	C15	1.816125
P11	C13	1.816099
P11	C12	1.816188
C12	H21	1.100269
C12	H19	1.100313
C12	H20	1.101213
C13	H23	1.101167
C13	H22	1.100296
C13	H24	1.100263
C15	H18	1.100288
C15	H16	1.100257
C15	H17	1.101111
C28	C30	1.403996
C28	C29	1.401952
C29	H32	1.090848
C29	C31	1.388203
C30	C33	1.385492
C30	H34	1.091274
C31	F36	1.335055
C31	C35	1.392078
C33	F38	1.335109
C33	C35	1.394395
C35	F37	1.330549

Solvation input


CPCM Dielectric	-0.07799432573799Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1358.56700686824206	Eh
Nuclear Repulsion	1800.83309741013659	Eh
Electronic Energy	-3159.31875293100529	Eh
One Electron Energy	-5474.12507134558928	Eh
Two Electron Energy	2314.80631841458398	Eh
Potential Energy	-2618.22938444833835	Eh
Kinetic Energy	1259.66237758009629	Eh
Virial Ratio	2.07851677643826

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.191083064	0.770418453	0.579335389
y	256.100716739	-259.605646324	-3.504929585
z	-22.001433625	23.416215865	1.414782240
μ [Debye]			9.719434624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1358.56700687	Eh
Dispersion correction	-0.10545919	Eh
Final Single Point Energy	-1358.67406633	Eh
CPCM Dielectric	-0.07799433	Eh
Nuclear Repulsion	1800.83309741	Eh
Zero point vibrational energy	0.29414674	Eh


Total enthalpy	-1358.3586888	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03568695	Eh
Rotational entropy	0.01703952	Eh
Translational entropy	0.02110237	Eh
Final entropy	0.07382884	Eh
Final Gibbs free energy	-1358.42701093	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License