TSEF19

Title:	TSEF19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485077
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
TSEF19
Au	-0.067763	-2.613580	0.137740
C	1.218471	-0.488276	1.355941
C	0.004752	-0.861359	1.298619
C	0.449945	1.568641	2.386228
C	1.670395	1.073101	2.721952
H	1.764600	0.393819	3.560948
C	-1.199036	-0.196136	1.853042
H	-1.881178	-0.903986	2.324512
H	-1.736276	0.271996	1.023814
C	-0.765589	0.888781	2.894551
P	-0.257929	-4.522445	-1.118094
C	0.069237	-4.263658	-2.878060
C	0.871161	-5.840922	-0.610038
H	2.234410	-0.579924	1.013051
C	-1.910520	-5.253412	-1.041491
H	-2.644080	-4.533205	-1.408280
H	-1.947852	-6.156743	-1.654853
H	-2.148985	-5.505398	-0.006580
H	-0.631541	-3.526331	-3.273746
H	-0.046127	-5.204892	-3.420735
H	1.086543	-3.890184	-3.008295
H	1.901753	-5.493707	-0.703078
H	0.724023	-6.720413	-1.241368
H	0.678703	-6.103445	0.431751
H	2.583412	1.511437	2.334122
H	-1.602971	1.572140	3.033451
H	-0.543653	0.395987	3.840508
C	0.307280	2.644452	1.371128
C	-0.688839	3.605864	1.507021
C	1.163393	2.708728	0.274902
C	-0.816680	4.635264	0.577363
H	-1.369984	3.585359	2.347819
C	1.022071	3.708708	-0.681761
H	1.941333	1.969470	0.134989
C	0.034092	4.673758	-0.519832
N	-0.117410	5.739056	-1.524416
O	-0.029557	5.414525	-2.689636
O	-0.319083	6.861573	-1.113082
C	-1.868943	5.598988	0.776289
N	-2.736166	6.322055	0.983222
C	1.935934	3.711390	-1.795370
N	2.705232	3.663938	-2.646096

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	2.292825
Au1	C3	2.103135
C2	C3	1.271059
C2	H14	1.076153
C3	C7	1.482907
C4	C5	1.359327
C4	C28	1.485985
C4	C10	1.482607
C5	H25	1.084505
C5	H6	1.083611
C7	H9	1.093341
C7	H8	1.090254
C7	C10	1.565140
C10	H27	1.089466
C10	H26	1.089716
P11	C15	1.808656
P11	C13	1.808686
P11	C12	1.808726
C12	H21	1.091492
C12	H19	1.091471
C12	H20	1.092578
C13	H24	1.091459
C13	H22	1.091483
C13	H23	1.092580
C15	H18	1.091514
C15	H16	1.091486
C15	H17	1.092526
C28	C30	1.392398
C28	C29	1.391055
C29	H32	1.082275
C29	C31	1.392936
C30	H34	1.082252
C30	C33	1.391092
C31	C39	1.440692
C31	C35	1.388932
C33	C41	1.440582
C33	C35	1.390556
C35	N36	1.472074
N36	O37	1.212756
N36	O38	1.212399
C39	N40	1.147921
C41	N42	1.147957

Solvation input


CPCM Dielectric	-0.11277158188117Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1450.84184848333371	Eh
Nuclear Repulsion	2185.24719567879765	Eh
Electronic Energy	-3635.97498019058366	Eh
One Electron Energy	-6350.18417176941784	Eh
Two Electron Energy	2714.20919157883418	Eh
Potential Energy	-2806.41629671003375	Eh
Kinetic Energy	1355.57444822670027	Eh
Virial Ratio	2.07027825021433

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.618713236	-4.968297249	0.650415987
y	344.002361398	-350.491213068	-6.488851670
z	-13.112145901	16.270689418	3.158543517
μ [Debye]			18.417889022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1450.84184848	Eh
Dispersion correction	-0.12297012	Eh
Final Single Point Energy	-1450.96676423	Eh
CPCM Dielectric	-0.11277158	Eh
Nuclear Repulsion	2185.24719568	Eh
Zero point vibrational energy	0.31838166	Eh


Total enthalpy	-1450.6208288	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0434496	Eh
Rotational entropy	0.01745298	Eh
Translational entropy	0.02121783	Eh
Final entropy	0.08212041	Eh
Final Gibbs free energy	-1450.69683181	Eh

Report data

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