F0

Title:	F0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484882
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
F0
C	-0.998472	-1.181192	1.126774
H	-0.041334	-1.680612	1.306858
H	-1.596780	-1.856198	0.511135
C	-0.762573	0.129303	0.431439
C	-0.952001	1.274651	1.085747
H	-0.750624	2.242887	0.637337
C	-1.449085	1.391353	2.552554
H	-0.976894	2.249806	3.020351
H	-2.533696	1.533288	2.547372
C	-1.117133	0.106069	3.177580
C	-1.751317	-1.026314	2.497623
H	-1.722266	-1.960107	3.051325
H	-2.785000	-0.762599	2.267811
Au	-0.121988	0.092372	-1.532762
P	0.583296	0.057796	-3.729902
C	-0.712762	-0.390510	-4.915199
C	1.211715	1.649443	-4.327500
C	1.926739	-1.112685	-4.062529
H	1.599416	-2.123186	-3.810174
H	2.210395	-1.075259	-5.117026
H	2.790401	-0.859570	-3.444535
H	-1.094205	-1.385628	-4.678369
H	-0.315037	-0.386023	-5.932849
H	-1.533767	0.325538	-4.842740
H	0.427673	2.404521	-4.243354
H	1.525944	1.566266	-5.370656
H	2.061663	1.957342	-3.715342
C	-0.137061	-0.044432	4.200421
C	0.362744	-1.325840	4.527924
C	0.364541	1.078514	4.896585
C	1.338355	-1.470397	5.491393
H	0.000919	-2.202632	4.008495
C	1.324234	0.922688	5.875218
H	-0.017407	2.068008	4.686284
C	1.814963	-0.348173	6.166988
H	1.728753	-2.453420	5.725942
H	1.694780	1.786222	6.414391
H	2.574232	-0.466508	6.932719

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	H2	1.094515
C1	C11	1.571620
C1	H3	1.092070
C1	C4	1.502177
C4	C5	1.332600
C4	Au14	2.066349
C5	C7	1.553137
C5	H6	1.085866
C7	C10	1.467244
C7	H9	1.093871
C7	H8	1.085698
C10	C28	1.424568
C10	C11	1.465204
C11	H12	1.086001
C11	H13	1.091265
Au14	P15	2.307823
P15	C17	1.812560
P15	C18	1.812596
P15	C16	1.812643
C16	H23	1.092619
C16	H22	1.091717
C16	H24	1.091799
C17	H27	1.091765
C17	H26	1.092627
C17	H25	1.091762
C18	H20	1.092623
C18	H19	1.091758
C18	H21	1.091740
C28	C30	1.413243
C28	C29	1.413885
C29	H32	1.081429
C29	C31	1.378763
C30	H34	1.081300
C30	C33	1.379498
C31	C35	1.393905
C31	H36	1.083401
C33	C35	1.393209
C33	H37	1.083376
C35	H38	1.084821

Solvation input


CPCM Dielectric	-0.07242214793494Eh
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	-1061.70151056712871	Eh
Nuclear Repulsion	1369.99308300426696	Eh
Electronic Energy	-2431.61426151477144	Eh
One Electron Energy	-4203.91122416023427	Eh
Two Electron Energy	1772.29696264546283	Eh
Potential Energy	-2029.35424327280020	Eh
Kinetic Energy	967.65273270567150	Eh
Virial Ratio	2.09719269597729

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	21.705276519	-21.446336024	0.258940494
y	-10.420699184	10.047819071	-0.372880113
z	211.101803484	-208.129830912	2.971972571
μ [Debye]			7.641775544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1061.70151057	Eh
Dispersion correction	-0.10246604	Eh
Final Single Point Energy	-1061.80447222	Eh
CPCM Dielectric	-0.07242215	Eh
Nuclear Repulsion	1369.993083	Eh
Zero point vibrational energy	0.32241772	Eh


Total enthalpy	-1061.46152414	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03072772	Eh
Rotational entropy	0.01647867	Eh
Translational entropy	0.02093464	Eh
Final entropy	0.06814103	Eh
Final Gibbs free energy	-1061.52966516	Eh

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