TSFG0

Title:	TSFG0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485091
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
TSFG0
C	-0.092979	-1.288743	0.924405
H	0.443275	-2.064875	0.377072
H	-1.116763	-1.658273	1.061042
C	-0.118709	0.015039	0.153049
C	-0.293334	1.120050	0.884870
H	-0.335989	2.105910	0.430687
C	-0.520195	1.110392	2.377015
H	-0.178169	2.038221	2.841757
H	-1.601995	1.077870	2.595949
C	0.036999	-0.047187	3.112413
C	0.579852	-1.141069	2.293061
H	1.623128	-0.812925	2.127407
H	0.627724	-2.086200	2.828320
Au	0.084183	0.029229	-1.897212
P	0.311184	0.045990	-4.195428
C	-0.696309	1.299994	-5.032259
C	1.999067	0.366477	-4.775551
C	-0.151757	-1.512190	-4.998845
H	-1.195278	-1.740835	-4.773411
H	-0.021903	-1.435950	-6.081059
H	0.474221	-2.319646	-4.613931
H	-1.750874	1.127481	-4.808400
H	-0.541776	1.254046	-6.112934
H	-0.419354	2.291114	-4.667551
H	2.331533	1.339105	-4.407420
H	2.034006	0.359904	-5.867605
H	2.669431	-0.402220	-4.386091
C	0.065093	-0.066369	4.537581
C	0.685654	-1.126387	5.236424
C	-0.519896	0.985488	5.281098
C	0.729570	-1.125175	6.615225
H	1.144966	-1.943427	4.698006
C	-0.490865	0.968962	6.658350
H	-1.007851	1.807041	4.774092
C	0.137698	-0.082889	7.324482
H	1.216420	-1.936021	7.143390
H	-0.950466	1.772181	7.221513
H	0.164669	-0.089663	8.408892

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	H3	1.096976
C1	C4	1.515091
C1	C11	1.532230
C1	H2	1.090652
C4	C5	1.336827
C4	Au14	2.060324
C5	C7	1.509323
C5	H6	1.086288
C7	C10	1.480292
C7	H8	1.092627
C7	H9	1.104211
C10	C28	1.425574
C10	C11	1.470580
C11	H13	1.087229
C11	H12	1.106139
Au14	P15	2.309460
P15	C17	1.813340
P15	C18	1.813207
P15	C16	1.813244
C16	H23	1.092634
C16	H22	1.091779
C16	H24	1.091803
C17	H27	1.091770
C17	H26	1.092633
C17	H25	1.091815
C18	H19	1.091804
C18	H20	1.092640
C18	H21	1.091784
C28	C29	1.413193
C28	C30	1.414720
C29	H32	1.080933
C29	C31	1.379501
C30	C33	1.377657
C30	H34	1.081714
C31	H36	1.083260
C31	C35	1.392738
C33	H37	1.083303
C33	C35	1.394709
C35	H38	1.084767

Solvation input


CPCM Dielectric	-0.07520948665007Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1061.70041046772280	Eh
Nuclear Repulsion	1357.86070230772020	Eh
Electronic Energy	-2419.47790506696310	Eh
One Electron Energy	-4179.60375299034058	Eh
Two Electron Energy	1760.12584792337771	Eh
Potential Energy	-2029.76985743967975	Eh
Kinetic Energy	968.06944697195695	Eh
Virial Ratio	2.09671926305353

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.561011592	-4.348078717	0.212932875
y	-5.795112409	5.530407862	-0.264704547
z	245.245412592	-241.060107723	4.185304869
μ [Debye]			10.673186786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1061.70041047	Eh
Dispersion correction	-0.10146677	Eh
Final Single Point Energy	-1061.80195696	Eh
CPCM Dielectric	-0.07520949	Eh
Nuclear Repulsion	1357.86070231	Eh
Zero point vibrational energy	0.32102794	Eh


Total enthalpy	-1061.46100444	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02919659	Eh
Rotational entropy	0.01641234	Eh
Translational entropy	0.02093464	Eh
Final entropy	0.06654357	Eh
Final Gibbs free energy	-1061.52754801	Eh

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