TSEF6

Title:	TSEF6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485087
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
TSEF6
Au	-0.032112	-1.910781	0.177289
C	1.189586	0.262716	1.207994
C	-0.025587	-0.071034	1.215678
C	0.363567	2.476910	2.105118
C	1.603346	2.075827	2.479403
H	1.730638	1.439153	3.347333
C	-1.235455	0.614252	1.729825
H	-1.902241	-0.075606	2.247990
H	-1.783216	1.018452	0.874244
C	-0.805169	1.763211	2.692688
P	-0.195927	-3.910762	-0.927736
C	0.773808	-3.978591	-2.452693
C	0.354626	-5.325310	0.055508
H	2.220793	0.181422	0.918110
C	-1.891471	-4.301886	-1.420358
H	-2.268245	-3.518672	-2.080557
H	-1.915916	-5.261701	-1.941614
H	-2.525499	-4.352291	-0.533368
H	0.441425	-3.189834	-3.129977
H	0.644063	-4.951381	-2.932950
H	1.828974	-3.824319	-2.220042
H	1.402381	-5.191870	0.330639
H	0.243086	-6.246160	-0.521774
H	-0.244437	-5.390169	0.965543
H	2.498204	2.518423	2.056847
H	-1.666257	2.414881	2.838310
H	-0.528751	1.328287	3.653376
C	0.138886	3.434961	0.999459
C	-1.018933	4.221879	0.947765
C	1.068192	3.578624	-0.031079
C	-1.225354	5.125069	-0.076943
H	-1.764829	4.148580	1.730144
C	0.871005	4.472592	-1.074641
H	1.960966	2.963621	-0.042218
C	-0.281974	5.257775	-1.099108
H	-2.117718	5.740490	-0.102766
H	1.612114	4.541634	-1.859729
O	-0.572795	6.161006	-2.065489
C	0.373632	6.329878	-3.120485
H	1.338762	6.667725	-2.732310
H	0.504021	5.401697	-3.684315
H	-0.042417	7.095350	-3.773998

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	2.112573
Au1	P11	2.290816
C2	H14	1.074258
C2	C3	1.260196
C3	C7	1.482479
C4	C28	1.480144
C4	C5	1.355732
C4	C10	1.490151
C5	H25	1.084074
C5	H6	1.083909
C7	H9	1.093361
C7	H8	1.090414
C7	C10	1.559602
C10	H27	1.090178
C10	H26	1.089657
P11	C15	1.808459
P11	C13	1.808542
P11	C12	1.808447
C12	H20	1.092612
C12	H21	1.091468
C12	H19	1.091480
C13	H22	1.091464
C13	H23	1.092548
C13	H24	1.091443
C15	H17	1.092497
C15	H16	1.091442
C15	H18	1.091459
C28	C30	1.395083
C28	C29	1.400877
C29	H32	1.083444
C29	C31	1.381444
C30	C33	1.388194
C30	H34	1.084158
C31	H36	1.084308
C31	C35	1.397282
C33	H37	1.081838
C33	C35	1.395160
C35	O38	1.354362
O38	C39	1.427326
C39	H40	1.093753
C39	H41	1.093812
C39	H42	1.089093

Solvation input


CPCM Dielectric	-0.07337438649789Eh
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	-1176.26645438169112	Eh
Nuclear Repulsion	1629.21147138531092	Eh
Electronic Energy	-2805.39913227654142	Eh
One Electron Energy	-4875.38465335650653	Eh
Two Electron Energy	2069.98552107996511	Eh
Potential Energy	-2258.07548599189113	Eh
Kinetic Energy	1081.80903161020001	Eh
Virial Ratio	2.08731432259435

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.639547727	1.360855756	0.721308029
y	269.878525299	-272.097253582	-2.218728283
z	-27.357800973	26.962375106	-0.395425866
μ [Debye]			6.014670782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1176.26645438	Eh
Dispersion correction	-0.11129397	Eh
Final Single Point Energy	-1176.37879952	Eh
CPCM Dielectric	-0.07337439	Eh
Nuclear Repulsion	1629.21147139	Eh
Zero point vibrational energy	0.3514372	Eh


Total enthalpy	-1176.00362459	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03602545	Eh
Rotational entropy	0.01691526	Eh
Translational entropy	0.02103039	Eh
Final entropy	0.0739711	Eh
Final Gibbs free energy	-1176.07392444	Eh

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