E16

Title:	E16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484865
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
E16
C	-2.854770	-0.969406	-0.407253
H	-2.086872	-1.643169	-0.025962
H	-3.509656	-1.558513	-1.053346
C	-2.210019	0.061214	-1.232809
C	-1.809657	0.992494	-1.911068
H	-1.666043	1.832926	-2.561800
C	-3.538895	1.949797	1.635510
H	-3.060973	2.756822	2.180795
H	-4.534457	2.135234	1.244998
C	-2.947142	0.768186	1.465316
C	-3.666528	-0.348653	0.745363
H	-3.910910	-1.156632	1.440573
H	-4.608156	0.039933	0.355127
Au	0.094646	0.103653	-1.124694
P	2.300598	-0.448123	-0.896827
C	3.006298	-0.915432	-2.494127
C	3.340505	0.893153	-0.283717
C	2.604716	-1.858330	0.189427
H	2.002428	-2.707717	-0.136583
H	3.664171	-2.121949	0.144187
H	2.339709	-1.599624	1.213910
H	2.468480	-1.778385	-2.890607
H	4.062043	-1.167910	-2.370093
H	2.909503	-0.083884	-3.194129
H	3.267545	1.745276	-0.961949
H	4.378264	0.555552	-0.231303
H	3.002793	1.199502	0.706441
C	-1.565734	0.510237	1.954974
C	-1.179804	-0.748655	2.410558
C	-0.618970	1.540667	1.963064
C	0.105613	-0.970345	2.893083
H	-1.888371	-1.568539	2.413458
C	0.656530	1.324402	2.449829
H	-0.876161	2.521905	1.577070
C	1.027669	0.061905	2.921565
H	0.401157	-1.948025	3.257712
O	1.630544	2.287059	2.493082
H	1.270504	3.129652	2.183281
O	2.288680	-0.168461	3.386936
H	2.781546	0.664774	3.376595

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	C11	1.540392
C1	C4	1.469498
C1	H2	1.090416
C1	H3	1.092410
C4	Au14	2.307590
C4	C5	1.219675
C5	Au14	2.243834
C5	H6	1.072568
C7	H8	1.084912
C7	H9	1.085371
C7	C10	1.332420
C10	C28	1.488150
C10	C11	1.511019
C11	H12	1.093558
C11	H13	1.090847
Au14	P15	2.285302
P15	C16	1.807694
P15	C18	1.805857
P15	C17	1.804531
C16	H24	1.091258
C16	H23	1.092578
C16	H22	1.091390
C17	H26	1.092550
C17	H25	1.091529
C17	H27	1.090097
C18	H19	1.091097
C18	H20	1.092697
C18	H21	1.089368
C28	C30	1.399362
C28	C29	1.393308
C29	C31	1.390782
C29	H32	1.083644
C30	H34	1.085342
C30	C33	1.382249
C31	H36	1.084509
C31	C35	1.384391
C33	O37	1.370140
C33	C35	1.397919
C35	O39	1.363740
O37	H38	0.967248
O39	H40	0.968145

Solvation input


CPCM Dielectric	-0.08057852609615Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1212.22183345055350	Eh
Nuclear Repulsion	1836.55624223582254	Eh
Electronic Energy	-3048.69379276136397	Eh
One Electron Energy	-5339.19108418781434	Eh
Two Electron Energy	2290.49729142645037	Eh
Potential Energy	-2330.01228094131693	Eh
Kinetic Energy	1117.79044749076343	Eh
Virial Ratio	2.08448040164574

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.086671433	-1.306582355	0.780089078
y	3.285057737	-3.117760980	0.167296758
z	175.662399648	-177.522345166	-1.859945518
μ [Debye]			5.144190054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1212.22183345	Eh
Dispersion correction	-0.11720738	Eh
Final Single Point Energy	-1212.33945946	Eh
CPCM Dielectric	-0.08057853	Eh
Nuclear Repulsion	1836.55624224	Eh
Zero point vibrational energy	0.32722704	Eh


Total enthalpy	-1211.9880702	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03633649	Eh
Rotational entropy	0.01628978	Eh
Translational entropy	0.02103646	Eh
Final entropy	0.07366273	Eh
Final Gibbs free energy	-1212.06173293	Eh

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