TSEF8

Title:	TSEF8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485089
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
TSEF8
Au	-0.127212	-1.805494	0.139502
C	0.939314	0.376649	1.362293
C	-0.259361	0.054605	1.125560
C	0.033441	2.594493	2.046034
C	1.158747	2.151870	2.660422
H	1.087122	1.536631	3.549872
C	-1.525180	0.784776	1.377975
H	-2.305249	0.127801	1.763607
H	-1.877265	1.186869	0.424170
C	-1.259322	1.943612	2.389731
P	-0.120697	-3.823884	-0.944646
C	0.538959	-3.736929	-2.626485
C	0.861989	-5.091689	-0.108740
H	2.003130	0.257016	1.266409
C	-1.774596	-4.535587	-1.115532
H	-2.408045	-3.850640	-1.682126
H	-1.716137	-5.494114	-1.636547
H	-2.210835	-4.684477	-0.126100
H	-0.054915	-3.034270	-3.213766
H	0.502526	-4.724630	-3.092192
H	1.572219	-3.386468	-2.594447
H	1.898422	-4.757701	-0.033207
H	0.819910	-6.026902	-0.672033
H	0.468034	-5.252965	0.896339
H	2.135009	2.553568	2.413530
H	-2.103036	2.631340	2.337756
H	-1.206655	1.523948	3.394358
C	0.084111	3.551394	0.913335
C	-0.971053	4.436377	0.682847
C	1.187068	3.585219	0.054469
C	-0.921330	5.342108	-0.365110
H	-1.834286	4.440162	1.336743
C	1.237864	4.478735	-1.000529
H	2.006201	2.890360	0.196762
C	0.182684	5.369178	-1.217968
H	-1.741344	6.032112	-0.526082
H	2.093437	4.488091	-1.665751
C	0.231578	6.302886	-2.312631
C	0.268286	7.085880	-3.222305
H	0.302051	7.781678	-4.033838

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	C3	2.109441
Au1	P11	2.291139
C2	H14	1.074807
C2	C3	1.263557
C3	C7	1.482957
C4	C10	1.487619
C4	C28	1.483656
C4	C5	1.356356
C5	H6	1.083868
C5	H25	1.084161
C7	H9	1.093337
C7	H8	1.090337
C7	C10	1.561164
C10	H27	1.090031
C10	H26	1.089736
P11	C15	1.808620
P11	C13	1.808795
P11	C12	1.808671
C12	H20	1.092595
C12	H21	1.091547
C12	H19	1.091474
C13	H22	1.091534
C13	H24	1.091510
C13	H23	1.092563
C15	H18	1.091535
C15	H17	1.092542
C15	H16	1.091530
C28	C29	1.396313
C28	C30	1.398324
C29	H32	1.082943
C29	C31	1.386014
C30	C33	1.383464
C30	H34	1.083538
C31	C35	1.395330
C31	H36	1.083716
C33	C35	1.397703
C33	H37	1.083796
C35	C38	1.439614
C38	C39	1.200806
C39	H40	1.069514

Solvation input


CPCM Dielectric	-0.07752555466913Eh
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

Total SCF energy

	Value	Units
Total Energy	-1137.86738385943045	Eh
Nuclear Repulsion	1566.33185645125081	Eh
Electronic Energy	-2704.11609567146479	Eh
One Electron Energy	-4695.44866214006743	Eh
Two Electron Energy	1991.33256646860241	Eh
Potential Energy	-2181.89990723225947	Eh
Kinetic Energy	1044.03252337282925	Eh
Virial Ratio	2.08987733464802

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.743080108	-7.601458994	0.141621114
y	250.604631174	-252.971617420	-2.366986245
z	-20.451262660	21.004700623	0.553437963
μ [Debye]			6.189147127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.86738386	Eh
Dispersion correction	-0.11091602	Eh
Final Single Point Energy	-1137.97830502	Eh
CPCM Dielectric	-0.07752555	Eh
Nuclear Repulsion	1566.33185645	Eh
Zero point vibrational energy	0.32793722	Eh


Total enthalpy	-1137.62744837	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03479663	Eh
Rotational entropy	0.01687018	Eh
Translational entropy	0.02101176	Eh
Final entropy	0.07267857	Eh
Final Gibbs free energy	-1137.70012694	Eh

Report data

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