TSFG18

Title:	TSFG18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485098
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H26AuNP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
TSFG18
C	-1.211244	2.380192	-0.289335
H	-2.109278	2.114792	-0.845201
H	-0.912971	3.381293	-0.628700
C	-0.068386	1.436958	-0.560758
C	0.882023	1.470230	0.419648
H	1.658273	0.724637	0.529616
C	0.993585	2.686309	1.376846
H	1.918405	2.648908	1.938016
H	0.787293	3.638589	0.898541
C	-0.130348	1.928950	1.857400
C	-1.447758	2.317686	1.224291
H	-2.217943	1.581920	1.448056
H	-1.764772	3.273663	1.652244
Au	-0.012623	0.173876	-2.171095
P	0.044488	-1.243469	-3.998317
C	0.788571	-0.497128	-5.471203
C	0.993820	-2.759450	-3.715560
C	-1.587945	-1.810871	-4.539194
H	-2.201824	-0.949003	-4.807572
H	-1.490024	-2.471702	-5.403672
H	-2.074442	-2.348773	-3.723305
H	0.218346	0.388618	-5.757543
H	0.788370	-1.213023	-6.296549
H	1.814604	-0.198209	-5.248631
H	2.022818	-2.500645	-3.458974
H	0.988002	-3.381773	-4.613502
H	0.553637	-3.314767	-2.885199
C	-0.051998	1.029115	3.005024
C	-0.962502	-0.025785	3.162656
C	0.927856	1.185246	3.994855
C	-0.900406	-0.884932	4.237330
H	-1.726515	-0.196373	2.412573
C	1.000183	0.344110	5.085171
H	1.636584	2.002987	3.930472
C	0.092499	-0.730341	5.234673
H	-1.622337	-1.686880	4.305603
H	1.760763	0.524807	5.832079
N	0.169529	-1.582128	6.293088
C	-0.871430	-2.575514	6.503215
C	1.113957	-1.322833	7.367567
H	-0.627075	-3.157412	7.389685
H	-1.853986	-2.112465	6.651918
H	-0.936624	-3.263537	5.655912
H	1.050668	-2.131775	8.092786
H	2.139185	-1.288659	6.989655
H	0.900863	-0.377772	7.881236

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	C11	1.533268
C1	H3	1.098334
C1	H2	1.088985
C1	C4	1.506481
C4	Au14	2.047357
C4	C5	1.365862
C5	C7	1.551619
C5	H6	1.081927
C5	C10	1.817264
C7	H8	1.082406
C7	H9	1.085435
C7	C10	1.437967
C10	C11	1.512452
C10	C28	1.460439
C11	H13	1.094319
C11	H12	1.088397
Au14	P15	2.313194
P15	C18	1.810892
P15	C16	1.811098
P15	C17	1.810906
C16	H24	1.091620
C16	H23	1.092567
C16	H22	1.091647
C17	H27	1.091621
C17	H26	1.092529
C17	H25	1.091629
C18	H20	1.092524
C18	H19	1.091646
C18	H21	1.091647
C28	C29	1.402383
C28	C30	1.401519
C29	H32	1.084177
C29	C31	1.377285
C30	H34	1.084039
C30	C33	1.378960
C31	C35	1.415787
C31	H36	1.081187
C33	C35	1.414456
C33	H37	1.081205
C35	N38	1.360778
N38	C40	1.453851
N38	C39	1.454154
C39	H43	1.093411
C39	H41	1.088184
C39	H42	1.096332
C40	H44	1.088272
C40	H45	1.093196
C40	H46	1.096542

Solvation input


CPCM Dielectric	-0.06616436757352Eh
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
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1195.78012893113055	Eh
Nuclear Repulsion	1771.21396966004249	Eh
Electronic Energy	-2966.91922390782975	Eh
One Electron Energy	-5182.37846512493888	Eh
Two Electron Energy	2215.45924121710914	Eh
Potential Energy	-2296.82462315894645	Eh
Kinetic Energy	1101.04449422781590	Eh
Virial Ratio	2.08604160431296

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.790527302	0.808255488	0.017728186
y	-31.100619749	30.653429528	-0.447190220
z	324.692688235	-324.367715468	0.324972767
μ [Debye]			1.405824978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1195.78012893	Eh
Dispersion correction	-0.1165969	Eh
Final Single Point Energy	-1195.8976374	Eh
CPCM Dielectric	-0.06616437	Eh
Nuclear Repulsion	1771.21396966	Eh
Zero point vibrational energy	0.39515285	Eh


Total enthalpy	-1195.47838076	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03811908	Eh
Rotational entropy	0.01707251	Eh
Translational entropy	0.02107005	Eh
Final entropy	0.07626164	Eh
Final Gibbs free energy	-1195.54968948	Eh

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