SP_TSCD11

Title:	SP_TSCD11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396134
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

39
SP_TSCD11
Au	0.261927	-1.763921	0.134590
C	0.983176	0.192960	-0.036833
C	0.663286	0.775979	-1.129415
C	0.417672	3.076164	-1.494019
C	1.709575	2.641205	-1.492829
H	2.434925	3.005388	-0.761210
C	-0.082928	0.903198	-2.408530
H	-0.914963	0.183513	-2.419506
H	0.584163	0.659891	-3.248907
C	-0.543020	2.367890	-2.430846
P	-0.493451	-3.942199	0.418391
C	-2.303049	-4.102395	0.352043
C	0.136897	-5.096827	-0.836532
H	1.597744	0.606533	0.768031
C	-0.006421	-4.659957	2.016006
H	-0.415668	-4.050767	2.834863
H	-0.386910	-5.688853	2.102902
H	1.090080	-4.669483	2.097529
H	-2.757135	-3.490747	1.145030
H	-2.596707	-5.153898	0.490582
H	-2.671003	-3.746727	-0.621226
H	-0.184189	-4.768149	-1.835531
H	-0.245752	-6.111054	-0.646710
H	1.235956	-5.110967	-0.806107
H	2.128628	2.082569	-2.333688
H	-0.530319	2.800691	-3.442319
H	-1.566974	2.448836	-2.045252
C	-0.090716	4.086074	-0.537398
C	-1.236338	4.831838	-0.858206
C	0.566262	4.323567	0.677014
C	-1.694365	5.809567	0.022003
H	-1.759670	4.667900	-1.802228
C	0.088462	5.290298	1.563964
H	1.448586	3.750943	0.969907
C	-1.045712	6.041618	1.231722
H	-2.576764	6.400705	-0.235533
H	-1.416230	6.801159	1.926802
O	0.755767	5.458110	2.722122
H	0.338670	6.157949	3.244064

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	C2	2.092599
Au1	P11	2.322936
C2	H14	1.093866
C2	C3	1.279053
C3	C7	1.486323
C4	C28	1.481047
C4	C5	1.363160
C4	C10	1.517309
C5	H25	1.093034
C5	H6	1.092716
C7	H9	1.100201
C7	H8	1.100159
C7	C10	1.535417
C10	H26	1.100253
C10	H27	1.097140
P11	C12	1.817886
P11	C15	1.817897
P11	C13	1.818058
C12	H21	1.099610
C12	H19	1.099607
C12	H20	1.100494
C13	H24	1.099571
C13	H23	1.100504
C13	H22	1.099602
C15	H18	1.099569
C15	H16	1.099601
C15	H17	1.100432
C28	C30	1.401007
C28	C29	1.404112
C29	C31	1.393022
C29	H32	1.091755
C30	C33	1.396260
C30	H34	1.091870
C31	H36	1.092885
C31	C35	1.392127
C33	O38	1.347140
C33	C35	1.400435
C35	H37	1.094222
O38	H39	0.967558

Solvation input


CPCM Dielectric	-0.07381173208228Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1136.50590486592068	Eh
Nuclear Repulsion	1487.20140431110940	Eh
Electronic Energy	-2623.62747264194422	Eh
One Electron Energy	-4540.79403169950911	Eh
Two Electron Energy	1917.16655905756465	Eh
Potential Energy	-2178.50720519210745	Eh
Kinetic Energy	1042.00130032618677	Eh
Virial Ratio	2.09069528465094
Dispersion correction	-0.016889616	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.50590487	Eh
Final Single Point Energy	-1136.52279448
CPCM Dielectric	-0.07381173	Eh
Nuclear Repulsion	1487.20140431	Eh
Dispersion correction	-0.016889616	Eh

Report data

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