SP_TSCD5

Title:	SP_TSCD5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396116
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_TSCD5
Au	0.372323	-1.899558	0.014105
C	0.958241	0.029754	-0.556874
C	0.100122	0.630744	-1.284768
C	-0.293589	3.018129	-1.466182
C	0.802373	2.548940	-2.132180
H	1.806827	2.907196	-1.891602
C	-1.209833	0.816367	-1.953311
H	-1.930806	0.096012	-1.538197
H	-1.102402	0.600424	-3.026809
C	-1.594900	2.277261	-1.689740
P	-0.184289	-4.044216	0.709282
C	-1.674840	-4.707539	-0.092544
C	1.121789	-5.265766	0.383420
H	1.932100	0.404526	-0.230098
C	-0.510154	-4.159249	2.494090
H	-1.345540	-3.495950	2.761018
H	-0.765266	-5.194332	2.767186
H	0.382344	-3.845041	3.054436
H	-2.533887	-4.058572	0.131079
H	-1.881838	-5.724537	0.273388
H	-1.527440	-4.735839	-1.181831
H	1.328899	-5.307305	-0.695669
H	0.806470	-6.260625	0.732441
H	2.041832	-4.970738	0.908513
H	0.716056	1.959139	-3.048636
H	-2.164325	2.720681	-2.521217
H	-2.230852	2.343197	-0.798795
C	-0.203236	4.113323	-0.485696
C	-1.057410	4.194997	0.630485
C	0.762282	5.124875	-0.644368
C	-0.943071	5.223696	1.553281
H	-1.815645	3.428839	0.804947
C	0.879478	6.165164	0.266074
H	1.420459	5.112581	-1.516558
C	0.027605	6.219392	1.378029
H	-1.598950	5.271498	2.425406
H	1.627943	6.948823	0.115798
O	0.096005	7.197474	2.292817
H	0.801592	7.819183	2.062204

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	2.322207
Au1	C2	2.095605
C2	C3	1.275691
C2	H14	1.093452
C3	C7	1.482359
C4	C28	1.472741
C4	C10	1.514026
C4	C5	1.365586
C5	H25	1.093255
C5	H6	1.093231
C7	C10	1.533609
C7	H9	1.100259
C7	H8	1.100469
C10	H26	1.101009
C10	H27	1.096615
P11	C13	1.817749
P11	C15	1.817955
P11	C12	1.817874
C12	H19	1.099603
C12	H21	1.099579
C12	H20	1.100472
C13	H24	1.099656
C13	H23	1.100448
C13	H22	1.099570
C15	H17	1.100482
C15	H16	1.099584
C15	H18	1.099667
C28	C29	1.407886
C28	C30	1.407352
C29	C31	1.386668
C29	H32	1.091950
C30	H34	1.092732
C30	C33	1.387386
C31	H36	1.092275
C31	C35	1.401548
C33	H37	1.094031
C33	C35	1.401810
C35	O38	1.340955
O38	H39	0.968276

Solvation input


CPCM Dielectric	-0.07330575807805Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1136.50870513578161	Eh
Nuclear Repulsion	1470.98042601553379	Eh
Electronic Energy	-2607.40971348022140	Eh
One Electron Energy	-4508.43351686228016	Eh
Two Electron Energy	1901.02380338205899	Eh
Potential Energy	-2178.51709895340446	Eh
Kinetic Energy	1042.00839381762307	Eh
Virial Ratio	2.09069054710004
Dispersion correction	-0.016580449	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.50870514	Eh
Final Single Point Energy	-1136.52528558
CPCM Dielectric	-0.07330576	Eh
Nuclear Repulsion	1470.98042602	Eh
Dispersion correction	-0.016580449	Eh

Report data

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