TSFG6

Title:	TSFG6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485103
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
TSFG6
C	-2.518561	-0.643477	0.065270
H	-2.461432	-1.546060	-0.541467
H	-3.468887	-0.154624	-0.186479
C	-1.398191	0.325370	-0.237644
C	-1.200720	1.247662	0.732542
H	-0.332457	1.891472	0.798939
C	-2.260302	1.447299	1.852055
H	-2.010302	2.301219	2.469431
H	-3.274518	1.473433	1.460920
C	-1.784922	0.153647	2.275607
C	-2.425474	-0.996781	1.555936
H	-1.858534	-1.914930	1.691067
H	-3.409899	-1.148215	2.014444
Au	-0.270847	0.212589	-1.949925
P	0.994311	0.077825	-3.879037
C	0.198160	0.820641	-5.326698
C	2.602969	0.902705	-3.762936
C	1.382803	-1.617818	-4.384665
H	0.455508	-2.167717	-4.556346
H	1.977707	-1.612260	-5.301067
H	1.943429	-2.114329	-3.590337
H	-0.752618	0.318711	-5.515937
H	0.842444	0.723094	-6.203664
H	0.004947	1.877419	-5.132730
H	2.453901	1.960316	-3.537119
H	3.146103	0.804767	-4.705881
H	3.186360	0.450629	-2.958569
C	-0.822785	-0.026497	3.345231
C	-0.021693	-1.182779	3.415177
C	-0.676792	0.937886	4.351051
C	0.881215	-1.357768	4.435714
H	-0.087342	-1.937532	2.641501
C	0.216534	0.767957	5.393581
H	-1.291764	1.829182	4.342603
C	1.006668	-0.384580	5.439100
H	1.508870	-2.240133	4.482069
H	0.287595	1.525686	6.161780
O	1.908104	-0.646980	6.399555
C	2.081317	0.317247	7.443785
H	2.850596	-0.091226	8.096679
H	2.415602	1.274797	7.036623
H	1.154416	0.450346	8.007386

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	1.089059
C1	H3	1.097941
C1	C11	1.534788
C1	C4	1.511837
C4	Au14	2.053176
C4	C5	1.353099
C5	H6	1.082950
C5	C7	1.554310
C7	H9	1.087338
C7	H8	1.082974
C7	C10	1.441845
C10	C28	1.449916
C10	C11	1.500572
C11	H13	1.096474
C11	H12	1.087510
Au14	P15	2.310900
P15	C16	1.811451
P15	C18	1.811571
P15	C17	1.811543
C16	H23	1.092560
C16	H22	1.091661
C16	H24	1.091666
C17	H27	1.091661
C17	H26	1.092580
C17	H25	1.091676
C18	H20	1.092581
C18	H21	1.091688
C18	H19	1.091668
C28	C29	1.408414
C28	C30	1.401079
C29	H32	1.082837
C29	C31	1.373812
C30	H34	1.082899
C30	C33	1.383393
C31	C35	1.403430
C31	H36	1.083821
C33	H37	1.081357
C33	C35	1.398115
C35	O38	1.343099
O38	C39	1.431835
C39	H42	1.092935
C39	H41	1.092900
C39	H40	1.088536

Solvation input


CPCM Dielectric	-0.06830637869655Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1176.30300798456119	Eh
Nuclear Repulsion	1631.51260929192972	Eh
Electronic Energy	-2807.74058242660431	Eh
One Electron Energy	-4880.15395577689378	Eh
Two Electron Energy	2072.41337335028948	Eh
Potential Energy	-2258.10374546842877	Eh
Kinetic Energy	1081.80073748386758	Eh
Virial Ratio	2.08735644858266

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	29.999142371	-30.164580186	-0.165437815
y	-17.627616491	18.089226358	0.461609868
z	281.423119370	-280.543541479	0.879577891
μ [Debye]			2.559668337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1176.30300798	Eh
Dispersion correction	-0.10800093	Eh
Final Single Point Energy	-1176.41217595	Eh
CPCM Dielectric	-0.06830638	Eh
Nuclear Repulsion	1631.51260929	Eh
Zero point vibrational energy	0.35432714	Eh


Total enthalpy	-1176.03565621	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03431805	Eh
Rotational entropy	0.01691021	Eh
Translational entropy	0.02103039	Eh
Final entropy	0.07225866	Eh
Final Gibbs free energy	-1176.1041145	Eh

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