TSCD16

Title:	TSCD16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396103
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
TSCD16
Au	0.324784	-2.158306	-0.053866
C	0.846109	-0.211506	-0.627438
C	-0.057163	0.382621	-1.305215
C	-0.504055	2.765005	-1.453100
C	0.566959	2.312861	-2.170189
H	1.576057	2.687954	-1.980252
C	-1.402423	0.548090	-1.905800
H	-2.089363	-0.186720	-1.459669
H	-1.345244	0.339708	-2.984696
C	-1.800269	1.999921	-1.613705
P	-0.148841	-4.326296	0.630378
C	-1.129320	-4.407769	2.158821
C	-1.090079	-5.285340	-0.593939
H	1.829650	0.176066	-0.347967
C	1.344137	-5.307419	0.966197
H	1.927642	-4.828085	1.765470
H	1.067546	-6.325993	1.277435
H	1.963508	-5.359067	0.059127
H	-0.584684	-3.911219	2.974873
H	-1.318849	-5.456773	2.432307
H	-2.089230	-3.892049	2.011261
H	-2.054142	-4.792537	-0.786061
H	-1.270373	-6.304828	-0.220839
H	-0.525580	-5.336451	-1.536160
H	0.445496	1.724024	-3.083196
H	-2.422097	2.436165	-2.410714
H	-2.388579	2.048786	-0.689698
C	-0.390065	3.861474	-0.475998
C	-1.215547	3.938144	0.654816
C	0.580521	4.869724	-0.666877
C	-1.072988	4.972792	1.577163
H	-1.969628	3.173688	0.847723
C	0.717729	5.903089	0.242431
H	1.218847	4.863541	-1.554694
C	-0.112514	5.960556	1.383378
H	-1.706474	5.024904	2.465457
O	0.022460	6.963148	2.262823
H	0.733558	7.550805	1.962882
O	1.606777	6.917609	0.134810
H	2.140321	6.828300	-0.667237

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	2.322217
Au1	C2	2.095422
C2	H14	1.093467
C2	C3	1.276036
C3	C7	1.482500
C4	C28	1.473081
C4	C10	1.513710
C4	C5	1.365914
C5	H6	1.093183
C5	H25	1.093190
C7	C10	1.533432
C7	H9	1.100322
C7	H8	1.100393
C10	H26	1.101001
C10	H27	1.096488
P11	C15	1.817790
P11	C12	1.817722
P11	C13	1.817869
C12	H19	1.099605
C12	H21	1.099622
C12	H20	1.100511
C13	H23	1.100484
C13	H24	1.099569
C13	H22	1.099629
C15	H16	1.099580
C15	H17	1.100393
C15	H18	1.099574
C28	C29	1.402155
C28	C30	1.412459
C29	C31	1.393393
C29	H32	1.090983
C30	H34	1.093489
C30	C33	1.383297
C31	H36	1.092285
C31	C35	1.391309
C33	O39	1.353233
C33	C35	1.412220
C35	O37	1.340460
O37	H38	0.970034
O39	H40	0.967432

Solvation input


CPCM Dielectric	-0.07354457089383Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1210.81253139544606	Eh
Nuclear Repulsion	1604.48722257673967	Eh
Electronic Energy	-2815.22047614616076	Eh
One Electron Energy	-4875.75618998891787	Eh
Two Electron Energy	2060.53571384275710	Eh
Potential Energy	-2322.39375640308435	Eh
Kinetic Energy	1111.58122500763830	Eh
Virial Ratio	2.08927040521679
Dispersion correction	-0.017219278	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.8125314	Eh
Final Single Point Energy	-1210.82996602
CPCM Dielectric	-0.07354457	Eh
Nuclear Repulsion	1604.48722258	Eh
Zero point vibrational energy	0.3259999	Eh
Dispersion correction	-0.017219278	Eh


Total enthalpy	-1210.48148411	Eh
Final Gibbs free energy	-1210.55378872	Eh

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