TSEF17

Title:	TSEF17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485075
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
TSEF17
Au	0.049966	-2.342235	0.171872
C	1.501807	-0.248538	1.056707
C	0.270073	-0.492166	1.167591
C	0.917991	2.031751	1.969809
C	2.151930	1.544375	2.249024
H	2.304428	0.912452	3.116354
C	-0.839844	0.290764	1.762236
H	-1.513488	-0.338433	2.344705
H	-1.421660	0.724861	0.944607
C	-0.247177	1.415810	2.665247
P	-0.332064	-4.341087	-0.879738
C	0.223919	-4.368133	-2.600489
C	0.489869	-5.743846	-0.087823
H	2.496620	-0.410977	0.684895
C	-2.084932	-4.782695	-0.936451
H	-2.638406	-4.007846	-1.469853
H	-2.210994	-5.739427	-1.448623
H	-2.473875	-4.859299	0.080482
H	-0.294129	-3.588693	-3.162066
H	0.009700	-5.342703	-3.045483
H	1.297902	-4.177613	-2.639078
H	1.568814	-5.579053	-0.085233
H	0.262263	-6.663917	-0.631329
H	0.143112	-5.833733	0.943179
H	3.037602	1.913126	1.744225
H	-1.042715	2.131821	2.870368
H	0.075747	0.972595	3.607463
C	0.676386	2.988382	0.864968
C	1.513707	3.033177	-0.240530
C	-0.420951	3.864822	0.914510
C	1.278266	3.932750	-1.278238
H	2.348635	2.347869	-0.324135
C	-0.658584	4.770228	-0.103324
H	-1.077944	3.851466	1.772003
C	0.203930	4.807650	-1.222884
H	1.940654	3.936521	-2.133624
O	-0.103945	5.717283	-2.176208
O	-1.685583	5.657523	-0.121683
C	0.748830	5.781237	-3.317671
H	0.338916	6.566781	-3.951040
H	1.772052	6.041131	-3.030863
H	0.746349	4.833826	-3.864624
C	-2.576947	5.646179	0.989708
H	-3.077389	4.677537	1.085429
H	-2.052296	5.884624	1.920037
H	-3.318334	6.417567	0.784917

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	2.290685
Au1	C3	2.112501
C2	H14	1.074376
C2	C3	1.260483
C3	C7	1.482733
C4	C28	1.481280
C4	C5	1.355766
C4	C10	1.490179
C5	H25	1.084073
C5	H6	1.083902
C7	H9	1.093374
C7	H8	1.090392
C7	C10	1.559619
C10	H27	1.090179
C10	H26	1.089783
P11	C15	1.808530
P11	C13	1.808435
P11	C12	1.808544
C12	H21	1.091433
C12	H19	1.091453
C12	H20	1.092564
C13	H24	1.091460
C13	H22	1.091460
C13	H23	1.092581
C15	H16	1.091440
C15	H17	1.092496
C15	H18	1.091466
C28	C29	1.387530
C28	C30	1.405258
C29	C31	1.393378
C29	H32	1.083394
C30	C33	1.382829
C30	H34	1.080330
C31	C35	1.386619
C31	H36	1.081877
C33	O38	1.357334
C33	C35	1.413770
C35	O37	1.353161
O37	C39	1.426272
O38	C43	1.424727
C39	H41	1.093978
C39	H40	1.089158
C39	H42	1.093961
C43	H45	1.094361
C43	H44	1.094473
C43	H46	1.089327

Solvation input


CPCM Dielectric	-0.07636635885274Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1290.85531667104033	Eh
Nuclear Repulsion	1917.25241315601033	Eh
Electronic Energy	-3208.02681707713191	Eh
One Electron Energy	-5605.37949304047743	Eh
Two Electron Energy	2397.35267596334552	Eh
Potential Energy	-2486.79764735152412	Eh
Kinetic Energy	1195.94233068048379	Eh
Virial Ratio	2.07936251067938

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.286175075	8.688816087	0.402641013
y	329.839401883	-332.886278107	-3.046876224
z	-25.505568460	25.617908704	0.112340244
μ [Debye]			7.817090894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.85531667	Eh
Dispersion correction	-0.11870286	Eh
Final Single Point Energy	-1290.97541893	Eh
CPCM Dielectric	-0.07636636	Eh
Nuclear Repulsion	1917.25241316	Eh
Zero point vibrational energy	0.3843523	Eh


Total enthalpy	-1290.56450559	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04087647	Eh
Rotational entropy	0.01718641	Eh
Translational entropy	0.02112008	Eh
Final entropy	0.07918296	Eh
Final Gibbs free energy	-1290.63996818	Eh

Report data

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