E11

Title:	E11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484860
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
E11
C	-2.667886	-1.085169	1.258966
H	-1.799492	-1.744495	1.308328
H	-3.560567	-1.706989	1.364590
C	-2.730729	-0.459192	-0.067877
C	-2.949790	0.105299	-1.127350
H	-3.353629	0.570368	-2.005545
C	-1.542678	2.155169	2.009781
H	-0.696402	2.831955	1.970553
H	-2.523430	2.579810	1.821589
C	-1.408629	0.860922	2.299614
C	-2.628043	-0.025406	2.372315
H	-2.670636	-0.550649	3.328482
H	-3.523029	0.594547	2.304180
Au	-0.722472	-0.025991	-1.110288
P	1.451855	-0.003235	-1.820946
C	1.550073	-0.318394	-3.598382
C	2.328600	1.553614	-1.569285
C	2.445385	-1.297958	-1.047330
H	2.045827	-2.270659	-1.340394
H	3.483216	-1.213952	-1.377788
H	2.394029	-1.208155	0.037126
H	1.083003	-1.277896	-3.825973
H	2.597082	-0.337379	-3.909934
H	1.023945	0.471130	-4.137683
H	1.775243	2.359359	-2.054768
H	3.326419	1.479679	-2.008425
H	2.418704	1.765455	-0.504972
C	-0.071485	0.244366	2.543836
C	0.063193	-0.897077	3.338834
C	1.074423	0.811990	1.984253
C	1.320644	-1.435932	3.582129
H	-0.805728	-1.363654	3.785098
C	2.328259	0.273713	2.243343
H	1.001475	1.678579	1.339210
C	2.461099	-0.858766	3.042301
H	1.415001	-2.318452	4.205828
H	3.443559	-1.280964	3.231054
O	3.406259	0.885735	1.667908
H	4.211257	0.409863	1.915640

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	1.093021
C1	H2	1.091447
C1	C4	1.468438
C1	C11	1.537606
C4	C5	1.220295
C4	Au14	2.303775
C5	H6	1.072661
C5	Au14	2.231249
C7	H8	1.084325
C7	C10	1.333059
C7	H9	1.085178
C10	C28	1.492561
C10	C11	1.509249
C11	H12	1.091764
C11	H13	1.090864
Au14	P15	2.287630
P15	C17	1.804382
P15	C16	1.807830
P15	C18	1.806071
C16	H23	1.092544
C16	H22	1.091144
C16	H24	1.091331
C17	H27	1.088925
C17	H25	1.091386
C17	H26	1.092682
C18	H21	1.089379
C18	H20	1.092407
C18	H19	1.091641
C28	C30	1.395864
C28	C29	1.397516
C29	H32	1.082529
C29	C31	1.389511
C30	C33	1.388875
C30	H34	1.082764
C31	C35	1.387506
C31	H36	1.084779
C33	O38	1.366668
C33	C35	1.392296
C35	H37	1.085867
O38	H39	0.967392

Solvation input


CPCM Dielectric	-0.07829373969807Eh
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	-1136.96085186193181	Eh
Nuclear Repulsion	1657.20112270177628	Eh
Electronic Energy	-2794.07948980111269	Eh
One Electron Energy	-4878.58213984082249	Eh
Two Electron Energy	2084.50265003970981	Eh
Potential Energy	-2179.70392604529070	Eh
Kinetic Energy	1042.74307418335889	Eh
Virial Ratio	2.09035569740165

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	106.950940486	-106.324280432	0.626660054
y	4.575878188	-5.474946908	-0.899068719
z	162.864805943	-164.265160426	-1.400354483
μ [Debye]			4.519842945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.96085186	Eh
Dispersion correction	-0.11276988	Eh
Final Single Point Energy	-1137.07351763	Eh
CPCM Dielectric	-0.07829374	Eh
Nuclear Repulsion	1657.2011227	Eh
Zero point vibrational energy	0.32334845	Eh


Total enthalpy	-1136.72731912	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03440026	Eh
Rotational entropy	0.01623399	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.07162071	Eh
Final Gibbs free energy	-1136.79893983	Eh

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