TSEF9

Title:	TSEF9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485090
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
TSEF9
Au	-0.138363	-1.799766	0.149097
C	0.928545	0.397454	1.376144
C	-0.266309	0.063416	1.125919
C	0.029015	2.602004	2.031195
C	1.144837	2.154018	2.660338
H	1.057976	1.551575	3.557067
C	-1.533016	0.798052	1.361856
H	-2.317907	0.147171	1.747953
H	-1.876940	1.191597	0.401515
C	-1.273298	1.967368	2.364206
P	-0.126113	-3.820515	-0.931581
C	0.531913	-3.732582	-2.614063
C	0.862590	-5.083446	-0.095453
H	1.992048	0.271593	1.281132
C	-1.776869	-4.539682	-1.100811
H	-2.415120	-3.856445	-1.663941
H	-1.714896	-5.496491	-1.624566
H	-2.209948	-4.693496	-0.110776
H	-0.067654	-3.035703	-3.202396
H	0.502421	-4.721488	-3.077688
H	1.562504	-3.374437	-2.583715
H	1.898091	-4.745998	-0.023449
H	0.822095	-6.019975	-0.656695
H	0.471934	-5.243931	0.911011
H	2.126595	2.546451	2.420401
H	-2.110072	2.661639	2.292332
H	-1.237174	1.559208	3.374128
C	0.104701	3.554434	0.894244
C	-0.930749	4.462923	0.665463
C	1.211095	3.555178	0.039073
C	-0.861178	5.364605	-0.384054
H	-1.792795	4.487117	1.319832
C	1.286845	4.443162	-1.018281
H	2.012305	2.841355	0.185904
C	0.247854	5.350741	-1.226627
H	-1.661678	6.074994	-0.551512
H	2.140931	4.434162	-1.684716
C	0.319749	6.277241	-2.326726
N	0.376760	7.016813	-3.205577

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	P11	2.291602
Au1	C3	2.107605
C2	H14	1.075131
C2	C3	1.265650
C3	C7	1.483207
C4	C28	1.485096
C4	C10	1.486499
C4	C5	1.357045
C5	H6	1.083792
C5	H25	1.084169
C7	C10	1.561877
C7	H9	1.093351
C7	H8	1.090308
C10	H27	1.089882
C10	H26	1.089665
P11	C15	1.808545
P11	C13	1.808767
P11	C12	1.808722
C12	H20	1.092590
C12	H21	1.091470
C12	H19	1.091447
C13	H22	1.091475
C13	H24	1.091484
C13	H23	1.092574
C15	H17	1.092540
C15	H16	1.091463
C15	H18	1.091506
C28	C30	1.398365
C28	C29	1.396370
C29	H32	1.082547
C29	C31	1.385408
C30	C33	1.382842
C30	H34	1.083070
C31	H36	1.083280
C31	C35	1.392865
C33	H37	1.083365
C33	C35	1.395210
C35	C38	1.440066
C38	N39	1.150042

Solvation input


CPCM Dielectric	-0.08751901596496Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1153.96763760040653	Eh
Nuclear Repulsion	1556.09240117502691	Eh
Electronic Energy	-2709.96809609326738	Eh
One Electron Energy	-4696.24246129796029	Eh
Two Electron Energy	1986.27436520469269	Eh
Potential Energy	-2213.58236494801258	Eh
Kinetic Energy	1059.61472734760628	Eh
Virial Ratio	2.08904454403817

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.964908492	-9.933176339	0.031732154
y	244.546743366	-248.201472471	-3.654729105
z	-18.509207240	20.660311964	2.151104724
μ [Debye]			10.779532261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1153.9676376	Eh
Dispersion correction	-0.1096961	Eh
Final Single Point Energy	-1154.0781676	Eh
CPCM Dielectric	-0.08751902	Eh
Nuclear Repulsion	1556.09240118	Eh
Zero point vibrational energy	0.31752571	Eh


Total enthalpy	-1153.73800917	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03441943	Eh
Rotational entropy	0.01687349	Eh
Translational entropy	0.02101484	Eh
Final entropy	0.07230776	Eh
Final Gibbs free energy	-1153.80670069	Eh

Report data

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