G0

Title:	G0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484899
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
G0
C	-1.821309	-1.117135	0.921926
H	-1.719104	-2.067526	0.396245
H	-2.811823	-0.730354	0.639697
C	-0.826792	-0.122601	0.429575
C	-0.401341	0.694234	1.484678
H	0.473977	1.325473	1.432366
C	-1.560935	1.249717	2.392308
H	-1.274802	2.197247	2.830584
H	-2.557784	1.200905	1.972492
C	-0.906648	0.042380	2.848505
C	-1.616391	-1.239796	2.439637
H	-0.983073	-2.100243	2.660260
H	-2.552829	-1.354345	2.989250
Au	-0.159846	-0.015819	-1.489205
P	0.585811	0.112000	-3.681173
C	-0.492183	1.108361	-4.740310
C	2.229078	0.851721	-3.847382
C	0.703583	-1.496500	-4.502302
H	-0.277443	-1.975177	-4.506201
H	1.050933	-1.368512	-5.530181
H	1.404061	-2.132439	-3.957858
H	-1.493754	0.674541	-4.750898
H	-0.095642	1.135069	-5.757933
H	-0.551586	2.124313	-4.345641
H	2.215048	1.863610	-3.438288
H	2.519461	0.887794	-4.899912
H	2.954339	0.256115	-3.289910
C	0.025079	0.046649	4.013112
C	1.127014	-0.809724	4.023711
C	-0.200933	0.878171	5.106906
C	1.991633	-0.828600	5.108620
H	1.311744	-1.455831	3.171336
C	0.663552	0.857475	6.196533
H	-1.060751	1.539335	5.111678
C	1.760790	0.005823	6.199037
H	2.849074	-1.492979	5.104197
H	0.476162	1.506833	7.044952
H	2.436087	-0.009606	7.047773

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	H3	1.100169
C1	C11	1.536387
C1	C4	1.490158
C1	H2	1.090885
C4	Au14	2.034192
C4	C5	1.400525
C5	C10	1.593823
C5	C7	1.573853
C5	H6	1.080454
C7	C10	1.447021
C7	H9	1.082745
C7	H8	1.082484
C10	C11	1.521474
C10	C28	1.491457
C11	H12	1.090933
C11	H13	1.091839
Au14	P15	2.318850
P15	C17	1.809735
P15	C18	1.809805
P15	C16	1.810132
C16	H23	1.092481
C16	H24	1.091536
C16	H22	1.091539
C17	H27	1.091570
C17	H26	1.092448
C17	H25	1.091547
C18	H20	1.092505
C18	H21	1.091562
C18	H19	1.091585
C28	C29	1.395617
C28	C30	1.392442
C29	C31	1.387426
C29	H32	1.085414
C30	H34	1.084642
C30	C33	1.391061
C31	C35	1.392322
C31	H36	1.084723
C33	H37	1.084710
C33	C35	1.388974
C35	H38	1.084720

Solvation input


CPCM Dielectric	-0.07112415997422Eh
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

Total SCF energy

	Value	Units
Total Energy	-1061.71177899671147	Eh
Nuclear Repulsion	1393.88501289019723	Eh
Electronic Energy	-2455.51774322380516	Eh
One Electron Energy	-4250.37860754807389	Eh
Two Electron Energy	1794.86086432426873	Eh
Potential Energy	-2029.36903334921180	Eh
Kinetic Energy	967.65725435250044	Eh
Virial Ratio	2.09719818067932

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	24.738031348	-25.202596750	-0.464565402
y	2.852670382	-2.639762159	0.212908223
z	205.180459563	-206.602354633	-1.421895070
μ [Debye]			3.840501604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1061.711779	Eh
Dispersion correction	-0.10096554	Eh
Final Single Point Energy	-1061.81351239	Eh
CPCM Dielectric	-0.07112416	Eh
Nuclear Repulsion	1393.88501289	Eh
Zero point vibrational energy	0.32159437	Eh


Total enthalpy	-1061.47151524	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03059943	Eh
Rotational entropy	0.01643333	Eh
Translational entropy	0.02093464	Eh
Final entropy	0.06796741	Eh
Final Gibbs free energy	-1061.53948265	Eh

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