TSCD9

Title:	TSCD9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396086
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
TSCD9
Au	0.329428	-1.960273	0.037273
C	1.011113	-0.067926	-0.536605
C	0.316756	0.483799	-1.461366
C	0.039055	2.737610	-1.842524
C	1.206748	2.227691	-2.329342
H	2.176916	2.567025	-1.958185
C	-0.874545	0.578612	-2.348133
H	-1.666620	-0.086969	-1.974877
H	-0.607334	0.250187	-3.363588
C	-1.245426	2.067716	-2.293065
P	-0.378909	-4.055223	0.750772
C	-2.131712	-4.095546	1.232073
C	-0.197682	-5.353972	-0.508280
H	1.901776	0.352033	-0.060001
C	0.532772	-4.659802	2.202492
H	0.407215	-3.953220	3.035686
H	0.157654	-5.649162	2.504710
H	1.603070	-4.734528	1.961682
H	-2.308382	-3.375550	2.044177
H	-2.410911	-5.104362	1.571706
H	-2.757149	-3.816329	0.371746
H	-0.787490	-5.089585	-1.397948
H	-0.549743	-6.318705	-0.112715
H	0.859047	-5.442759	-0.798901
H	1.232469	1.628508	-3.243330
H	-1.600240	2.456561	-3.259108
H	-2.036346	2.236857	-1.551554
C	0.001565	3.795650	-0.807111
C	-1.124730	4.627004	-0.711308
C	1.073764	3.996785	0.077091
C	-1.175240	5.650336	0.226949
H	-1.969787	4.490592	-1.389075
C	1.024877	5.003146	1.031583
H	1.953049	3.350714	0.037799
C	-0.099887	5.837075	1.103920
H	-2.049635	6.301373	0.284370
H	1.856417	5.146081	1.724284
C	-0.151157	6.888890	2.087325
N	-0.190987	7.732493	2.878022

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C2	2.091652
Au1	P11	2.323712
C2	H14	1.093982
C2	C3	1.281294
C3	C7	1.488134
C4	C5	1.364007
C4	C28	1.480856
C4	C10	1.517115
C5	H25	1.093186
C5	H6	1.092763
C7	H9	1.100188
C7	C10	1.535583
C7	H8	1.099864
C10	H26	1.100151
C10	H27	1.097270
P11	C12	1.818130
P11	C13	1.817912
P11	C15	1.817737
C12	H21	1.099680
C12	H19	1.099600
C12	H20	1.100460
C13	H23	1.100513
C13	H22	1.099674
C13	H24	1.099554
C15	H18	1.099596
C15	H16	1.099652
C15	H17	1.100401
C28	C30	1.404236
C28	C29	1.403164
C29	H32	1.091832
C29	C31	1.389275
C30	H34	1.091830
C30	C33	1.387879
C31	H36	1.091656
C31	C35	1.400119
C33	C35	1.402057
C33	H37	1.091661
C35	C38	1.440843
C38	N39	1.156916

Solvation input


CPCM Dielectric	-0.08311115625259Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1152.64934021770546	Eh
Nuclear Repulsion	1522.95017513637663	Eh
Electronic Energy	-2675.51189865586730	Eh
One Electron Energy	-4628.73303164096251	Eh
Two Electron Energy	1953.22113298509521	Eh
Potential Energy	-2206.05832333894296	Eh
Kinetic Energy	1053.40898312123750	Eh
Virial Ratio	2.09420876287045
Dispersion correction	-0.017188505	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1152.64934022	Eh
Final Single Point Energy	-1152.67216237
CPCM Dielectric	-0.08311116	Eh
Nuclear Repulsion	1522.95017514	Eh
Zero point vibrational energy	0.31599043	Eh
Dispersion correction	-0.017188505	Eh


Total enthalpy	-1152.3300734	Eh
Final Gibbs free energy	-1152.39867949	Eh

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