TSEF1

Title:	TSEF1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485067
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
TSEF1
Au	0.005440	-1.676462	0.213536
C	1.149970	0.590068	1.149564
C	-0.061412	0.243042	1.090287
C	0.270454	2.856101	1.771851
C	1.475059	2.495803	2.278895
H	1.531538	1.948005	3.212512
C	-1.305745	0.967502	1.444982
H	-2.013192	0.325952	1.971193
H	-1.784157	1.289538	0.516106
C	-0.946605	2.202109	2.327948
P	-0.069887	-3.758217	-0.739745
C	0.927912	-3.900311	-2.241546
C	0.515496	-5.075958	0.351748
H	2.199479	0.486349	0.944169
C	-1.740653	-4.248368	-1.228362
H	-2.133799	-3.530247	-1.950186
H	-1.719734	-5.243817	-1.678083
H	-2.388753	-4.258506	-0.350219
H	0.577682	-3.177198	-2.980295
H	0.843301	-4.910120	-2.650045
H	1.972340	-3.688262	-2.005953
H	1.552599	-4.882859	0.631778
H	0.448616	-6.039390	-0.159188
H	-0.096521	-5.098498	1.255199
H	2.401671	2.897687	1.884907
H	-1.810914	2.865773	2.341530
H	-0.751001	1.859239	3.344198
C	0.145059	3.708156	0.564906
C	-0.976681	4.512714	0.367198
C	1.148514	3.724175	-0.411399
C	-1.082634	5.322054	-0.758292
H	-1.771807	4.532505	1.103045
C	1.032357	4.522865	-1.535221
H	2.018220	3.086103	-0.302635
C	-0.084451	5.341009	-1.727289
H	-1.960150	5.948633	-0.882540
H	1.818861	4.509628	-2.283829
C	-0.193656	6.211309	-2.950715
H	-1.142241	6.750830	-2.967070
H	0.618070	6.943855	-2.977758
H	-0.122331	5.611542	-3.862221

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	2.111316
Au1	P11	2.290878
C2	C3	1.261502
C2	H14	1.074437
C3	C7	1.482908
C4	C5	1.355722
C4	C28	1.482713
C4	C10	1.489356
C5	H6	1.083934
C5	H25	1.084134
C7	C10	1.559764
C7	H9	1.093342
C7	H8	1.090397
C10	H26	1.089800
C10	H27	1.090222
P11	C15	1.808440
P11	C12	1.808646
P11	C13	1.808445
C12	H20	1.092586
C12	H21	1.091466
C12	H19	1.091469
C13	H22	1.091461
C13	H23	1.092579
C13	H24	1.091465
C15	H17	1.092522
C15	H16	1.091463
C15	H18	1.091454
C28	C30	1.400125
C28	C29	1.394526
C29	C31	1.390318
C29	H32	1.083553
C30	H34	1.084137
C30	C33	1.383609
C31	H36	1.085391
C31	C35	1.391289
C33	H37	1.085899
C33	C35	1.397680
C35	C38	1.505363
C38	H41	1.093458
C38	H39	1.091405
C38	H40	1.093734

Solvation input


CPCM Dielectric	-0.07143885271170Eh
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	-1101.02181183288531	Eh
Nuclear Repulsion	1502.72279653475448	Eh
Electronic Energy	-2603.66631527402160	Eh
One Electron Energy	-4520.01101213998209	Eh
Two Electron Energy	1916.34469686596049	Eh
Potential Energy	-2107.81271566156647	Eh
Kinetic Energy	1006.79090382868105	Eh
Virial Ratio	2.09359531124671

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.225993706	2.439524294	0.213530588
y	237.991722300	-239.651231853	-1.659509553
z	-33.724066835	33.678483064	-0.045583771
μ [Debye]			4.254490883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.02181183	Eh
Dispersion correction	-0.10992001	Eh
Final Single Point Energy	-1101.13246159	Eh
CPCM Dielectric	-0.07143885	Eh
Nuclear Repulsion	1502.72279653	Eh
Zero point vibrational energy	0.34601279	Eh


Total enthalpy	-1100.76365662	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03501977	Eh
Rotational entropy	0.01669084	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.07269079	Eh
Final Gibbs free energy	-1100.83168855	Eh

Report data

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