F8

Title:	F8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484898
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
F8
C	-1.065733	-1.365797	0.582852
H	-0.066445	-1.678861	0.900919
H	-1.448488	-2.147131	-0.077151
C	-0.980486	-0.043661	-0.123991
C	-1.458797	1.056327	0.456210
H	-1.373490	2.040085	0.004671
C	-2.164752	1.096995	1.841136
H	-1.932826	2.037590	2.331369
H	-3.245250	1.025009	1.688932
C	-1.677559	-0.092020	2.547308
C	-2.006631	-1.332807	1.843546
H	-1.877160	-2.236949	2.430651
H	-3.032301	-1.270740	1.477147
Au	-0.087343	0.008534	-1.986752
P	0.897307	0.060850	-4.072927
C	-0.226148	0.555509	-5.406615
C	2.294818	1.206947	-4.210936
C	1.564833	-1.535377	-4.613272
H	0.761674	-2.274342	-4.641417
H	2.009799	-1.443781	-5.606974
H	2.324579	-1.870616	-3.904537
H	-1.063462	-0.143469	-5.454383
H	0.300091	0.558872	-6.364185
H	-0.615524	1.554832	-5.202515
H	1.956879	2.220436	-3.986059
H	2.710457	1.177993	-5.221005
H	3.067353	0.927780	-3.491842
C	-0.806895	-0.042192	3.675557
C	-0.148625	-1.209433	4.124563
C	-0.571846	1.170238	4.360649
C	0.717571	-1.162271	5.192431
H	-0.302109	-2.154345	3.621924
C	0.280518	1.214875	5.440658
H	-1.074789	2.077837	4.058015
C	0.934729	0.050078	5.860503
H	1.229673	-2.056616	5.524563
H	0.449091	2.144731	5.969166
C	1.827641	0.096649	6.982673
C	2.575524	0.133927	7.920310
H	3.241294	0.168544	8.757406

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	1.573444
C1	C4	1.501645
C1	H3	1.092057
C1	H2	1.094419
C4	Au14	2.066472
C4	C5	1.332437
C5	H6	1.085792
C5	C7	1.555007
C7	H9	1.093537
C7	H8	1.085743
C7	C10	1.466217
C10	C28	1.426003
C10	C11	1.463940
C11	H12	1.085784
C11	H13	1.090917
Au14	P15	2.307466
P15	C18	1.812596
P15	C17	1.812628
P15	C16	1.812612
C16	H24	1.091749
C16	H22	1.091763
C16	H23	1.092648
C17	H27	1.091715
C17	H26	1.092627
C17	H25	1.091757
C18	H21	1.091744
C18	H20	1.092624
C18	H19	1.091754
C28	C30	1.412298
C28	C29	1.413286
C29	H32	1.081232
C29	C31	1.375813
C30	H34	1.080868
C30	C33	1.376567
C31	C35	1.401167
C31	H36	1.082780
C33	H37	1.082760
C33	C35	1.400362
C35	C38	1.434826
C38	C39	1.199951
C39	H40	1.070130

Solvation input


CPCM Dielectric	-0.07521419915207Eh
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	-1137.89501645034306	Eh
Nuclear Repulsion	1533.22930014413009	Eh
Electronic Energy	-2671.04197206538629	Eh
One Electron Energy	-4630.19285155926354	Eh
Two Electron Energy	1959.15087949387726	Eh
Potential Energy	-2181.38013406512255	Eh
Kinetic Energy	1043.48511761477948	Eh
Virial Ratio	2.09047555853156

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	14.680898175	-14.974972156	-0.294073982
y	-2.656976760	2.358889759	-0.298087000
z	269.892480530	-267.808405577	2.084074952
μ [Debye]			5.403161758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.89501645	Eh
Dispersion correction	-0.10905786	Eh
Final Single Point Energy	-1138.0048851	Eh
CPCM Dielectric	-0.0752142	Eh
Nuclear Repulsion	1533.22930014	Eh
Zero point vibrational energy	0.33164526	Eh


Total enthalpy	-1137.65066077	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03486055	Eh
Rotational entropy	0.01688694	Eh
Translational entropy	0.02101176	Eh
Final entropy	0.07275925	Eh
Final Gibbs free energy	-1137.72342001	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License