C5

Title:	C5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396220
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
C5
C	-2.724345	-1.085674	0.406948
H	-1.850162	-1.696085	0.675886
H	-3.457319	-1.777391	-0.036505
C	-2.333389	-0.129249	-0.638969
C	-2.188684	0.733196	-1.506703
H	-2.312102	1.498961	-2.263547
C	-3.170510	1.945752	2.412941
H	-2.643602	2.805883	2.836355
H	-4.238860	2.067607	2.210343
C	-2.550243	0.781899	2.173065
C	-3.331082	-0.404476	1.647811
H	-3.420465	-1.179524	2.426938
H	-4.354715	-0.076384	1.417126
Au	-0.098243	0.078998	-1.148459
P	2.185014	-0.257885	-1.355958
C	2.614193	-0.766178	-3.045334
C	3.177805	1.221701	-1.015364
C	2.846275	-1.549666	-0.266028
H	2.246451	-2.466227	-0.353772
H	3.887465	-1.765516	-0.549726
H	2.827566	-1.199420	0.775589
H	2.109248	-1.713324	-3.283908
H	3.702870	-0.900941	-3.130509
H	2.284918	0.001929	-3.759694
H	2.869635	2.040631	-1.680708
H	4.243380	0.999869	-1.176731
H	3.022526	1.531235	0.027433
C	-1.083778	0.618048	2.387968
C	-0.535095	-0.602321	2.814846
C	-0.197158	1.676936	2.140846
C	0.835105	-0.761647	2.989909
H	-1.190452	-1.451370	3.027295
C	1.175964	1.534591	2.319744
H	-0.585401	2.632259	1.777598
C	1.700133	0.308632	2.740670
H	1.250287	-1.714567	3.326569
H	1.847919	2.374249	2.118251
O	3.026129	0.096848	2.891371
H	3.514545	0.909943	2.699024

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C4	1.470217
C1	H3	1.101078
C1	H2	1.099602
C1	C11	1.540098
C4	Au14	2.301918
C4	C5	1.231955
C5	Au14	2.219517
C5	H6	1.083716
C7	C10	1.340457
C7	H8	1.093955
C7	H9	1.094197
C10	C28	1.491157
C10	C11	1.514294
C11	H13	1.099402
C11	H12	1.102600
Au14	P15	2.317285
P15	C16	1.815640
P15	C18	1.814914
P15	C17	1.814060
C16	H24	1.099418
C16	H23	1.100288
C16	H22	1.099533
C17	H26	1.100318
C17	H25	1.099226
C17	H27	1.098794
C18	H20	1.100524
C18	H21	1.099085
C18	H19	1.098896
C28	C30	1.403000
C28	C29	1.404485
C29	C31	1.390496
C29	H32	1.093395
C30	H34	1.093309
C30	C33	1.392024
C31	H36	1.092599
C31	C35	1.398532
C33	H37	1.094143
C33	C35	1.398180
C35	O38	1.351232
O38	H39	0.967818

Solvation input


CPCM Dielectric	-0.08117546206273Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1135.69025165454809	Eh
Nuclear Repulsion	1634.90454959577073	Eh
Electronic Energy	-2770.50948523140778	Eh
One Electron Energy	-4832.27634896847940	Eh
Two Electron Energy	2061.76686373707162	Eh
Potential Energy	-2172.42595624859223	Eh
Kinetic Energy	1036.73570459404414	Eh
Virial Ratio	2.09544819052919
Dispersion correction	-0.023910823	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1135.69025165	Eh
Final Single Point Energy	-1135.71928606
CPCM Dielectric	-0.08117546	Eh
Nuclear Repulsion	1634.9045496	Eh
Zero point vibrational energy	0.32248825	Eh
Dispersion correction	-0.023910823	Eh


Total enthalpy	-1135.37399682	Eh
Final Gibbs free energy	-1135.44518205	Eh

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