TSFG7

Title:	TSFG7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485104
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
TSFG7
C	-0.351994	-1.257442	0.247846
H	0.030252	-2.107410	-0.318766
H	-1.425425	-1.436331	0.387752
C	-0.144203	0.045747	-0.497378
C	-0.144391	1.148595	0.258272
H	-0.011128	2.137075	-0.172254
C	-0.393170	1.141357	1.747886
H	0.066848	2.004977	2.232355
H	-1.472901	1.250119	1.950634
C	-0.006279	-0.101971	2.459882
C	0.343963	-1.257573	1.612558
H	1.427657	-1.125341	1.445335
H	0.218617	-2.206210	2.129612
Au	0.110090	0.058243	-2.541521
P	0.403115	0.060330	-4.832505
C	0.310005	1.701804	-5.597152
C	2.004152	-0.595866	-5.375242
C	-0.817210	-0.927225	-5.740042
H	-1.818563	-0.540814	-5.540072
H	-0.618910	-0.884925	-6.813695
H	-0.768914	-1.964373	-5.402406
H	-0.669239	2.141076	-5.396883
H	0.461379	1.627966	-6.676735
H	1.077581	2.347631	-5.166166
H	2.807392	0.004754	-4.943852
H	2.076648	-0.570727	-6.465186
H	2.112194	-1.625203	-5.027697
C	0.041270	-0.150605	3.874386
C	0.498098	-1.304735	4.554042
C	-0.357414	0.964918	4.655810
C	0.561959	-1.331182	5.926834
H	0.818772	-2.176882	4.001277
C	-0.312794	0.922734	6.025226
H	-0.716413	1.864832	4.174621
C	0.151222	-0.227117	6.688819
H	0.925402	-2.217540	6.434237
H	-0.631735	1.788417	6.591161
C	0.225954	-0.324148	8.153689
C	-0.189453	0.606946	9.010224
H	-0.631958	1.545001	8.692759
H	-0.097384	0.445668	10.078943
H	0.653707	-1.247534	8.533899

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	H2	1.090691
C1	H3	1.097191
C1	C4	1.515532
C1	C11	1.531925
C4	C5	1.336892
C4	Au14	2.059937
C5	C7	1.510263
C5	H6	1.086372
C7	H9	1.103972
C7	C10	1.484078
C7	H8	1.091864
C10	C28	1.416138
C10	C11	1.475142
C11	H12	1.104464
C11	H13	1.087644
Au14	P15	2.309648
P15	C16	1.813227
P15	C17	1.813416
P15	C18	1.813307
C16	H24	1.091794
C16	H23	1.092642
C16	H22	1.091781
C17	H26	1.092642
C17	H27	1.091785
C17	H25	1.091804
C18	H21	1.091791
C18	H19	1.091792
C18	H20	1.092631
C28	C29	1.415147
C28	C30	1.419142
C29	H32	1.081213
C29	C31	1.374531
C30	H34	1.081789
C30	C33	1.370792
C31	H36	1.084057
C31	C35	1.402956
C33	H37	1.082318
C33	C35	1.406351
C35	C38	1.469981
C38	H42	1.086358
C38	C39	1.331597
C39	H40	1.084685
C39	H41	1.084734

Solvation input


CPCM Dielectric	-0.07351720860439Eh
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	-1139.15906273917562	Eh
Nuclear Repulsion	1556.12198837787741	Eh
Electronic Energy	-2695.19942828323155	Eh
One Electron Energy	-4677.64405265529422	Eh
Two Electron Energy	1982.44462437206266	Eh
Potential Energy	-2183.87102705569487	Eh
Kinetic Energy	1044.71196431651924	Eh
Virial Ratio	2.09040491699973

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.344554682	-2.184694205	0.159860477
y	-9.387561793	9.067548523	-0.320013270
z	336.363047316	-332.444818779	3.918228537
μ [Debye]			10.000765115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.15906274	Eh
Dispersion correction	-0.11099046	Eh
Final Single Point Energy	-1139.27017275	Eh
CPCM Dielectric	-0.07351721	Eh
Nuclear Repulsion	1556.12198838	Eh
Zero point vibrational energy	0.35429	Eh


Total enthalpy	-1138.89359708	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03138375	Eh
Rotational entropy	0.01675824	Eh
Translational entropy	0.02101804	Eh
Final entropy	0.06916004	Eh
Final Gibbs free energy	-1138.9627327	Eh

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