TSCD1

Title:	TSCD1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396110
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
TSCD1
Au	0.313737	-1.874334	0.036900
C	1.043299	0.036015	-0.413145
C	0.383570	0.639865	-1.325951
C	0.121162	2.980481	-1.604120
C	1.308198	2.479001	-2.049796
H	2.264406	2.815466	-1.641997
C	-0.756965	0.823824	-2.258790
H	-1.569390	0.136621	-1.978994
H	-0.440460	0.569125	-3.281273
C	-1.137562	2.303772	-2.114831
P	-0.422673	-4.000710	0.611476
C	-2.181527	-4.059625	1.068020
C	-0.233598	-5.220294	-0.723499
H	1.927310	0.408661	0.112274
C	0.464955	-4.705958	2.032443
H	0.328900	-4.059318	2.911332
H	0.081776	-5.712542	2.258006
H	1.538619	-4.768532	1.803483
H	-2.366009	-3.386089	1.917306
H	-2.467237	-5.085082	1.347086
H	-2.795315	-3.730616	0.216982
H	-0.815617	-4.901818	-1.600462
H	-0.589514	-6.206579	-0.389324
H	0.825419	-5.293291	-1.010218
H	1.371165	1.889453	-2.967755
H	-1.491399	2.742149	-3.060152
H	-1.942402	2.413354	-1.376987
C	0.026414	4.026040	-0.564252
C	-1.151102	4.779971	-0.426087
C	1.096141	4.309971	0.299669
C	-1.244733	5.789476	0.525331
H	-2.003589	4.592996	-1.083365
C	0.987949	5.306743	1.263415
H	2.022206	3.733748	0.238891
C	-0.180543	6.068792	1.393513
H	-2.168366	6.370900	0.599172
H	1.831716	5.498148	1.932345
C	-0.304712	7.139453	2.442452
H	-0.673818	8.081392	2.009143
H	-1.023298	6.839929	3.222241
H	0.659256	7.337434	2.931362

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	2.093856
Au1	P11	2.322480
C2	H14	1.093803
C2	C3	1.277925
C3	C7	1.484874
C4	C5	1.363512
C4	C28	1.477666
C4	C10	1.517612
C5	H6	1.092631
C5	H25	1.092786
C7	C10	1.534869
C7	H9	1.100236
C7	H8	1.100258
C10	H26	1.100458
C10	H27	1.097356
P11	C13	1.818046
P11	C12	1.818095
P11	C15	1.817802
C12	H21	1.099658
C12	H19	1.099532
C12	H20	1.100486
C13	H24	1.099570
C13	H23	1.100503
C13	H22	1.099653
C15	H18	1.099587
C15	H16	1.099591
C15	H17	1.100416
C28	C30	1.404027
C28	C29	1.405007
C29	C31	1.390346
C29	H32	1.092569
C30	C33	1.390707
C30	H34	1.092393
C31	H36	1.093894
C31	C35	1.401520
C33	H37	1.093639
C33	C35	1.401077
C35	C38	1.503997
C38	H39	1.100566
C38	H40	1.101885
C38	H41	1.098847

Solvation input


CPCM Dielectric	-0.06788049186322Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1099.79059334712201	Eh
Nuclear Repulsion	1474.63779183930728	Eh
Electronic Energy	-2574.35358074840406	Eh
One Electron Energy	-4462.50851020553364	Eh
Two Electron Energy	1888.15492945712958	Eh
Potential Energy	-2100.87441129154195	Eh
Kinetic Energy	1001.08381794442016	Eh
Virial Ratio	2.09859991104979
Dispersion correction	-0.017338899	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1099.79059335	Eh
Final Single Point Energy	-1099.8109032
CPCM Dielectric	-0.06788049	Eh
Nuclear Repulsion	1474.63779184	Eh
Zero point vibrational energy	0.34446365	Eh
Dispersion correction	-0.017338899	Eh


Total enthalpy	-1099.44270341	Eh
Final Gibbs free energy	-1099.51066071	Eh

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