F1

Title:	F1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484883
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
F1
C	-0.744605	-1.375407	0.774664
H	0.296420	-1.592229	1.035562
H	-1.089584	-2.203478	0.151542
C	-0.824761	-0.069514	0.029701
C	-1.341892	1.000888	0.634290
H	-1.404529	1.967397	0.142544
C	-1.870699	1.032401	2.084131
H	-1.609884	1.981683	2.542942
H	-2.963310	0.946634	2.065221
C	-1.323856	-0.142822	2.786164
C	-1.617258	-1.394110	2.072775
H	-1.428616	-2.297139	2.645385
H	-2.662527	-1.372937	1.757126
Au	-0.104675	0.006192	-1.904476
P	0.695819	0.090297	-4.067697
C	-0.529855	0.623914	-5.292434
C	2.089518	1.226084	-4.301665
C	1.298634	-1.499982	-4.695515
H	0.488083	-2.230988	-4.671625
H	1.660303	-1.391537	-5.720838
H	2.111102	-1.857146	-4.059670
H	-1.376105	-0.065862	-5.284133
H	-0.086199	0.643142	-6.290763
H	-0.889732	1.622098	-5.035536
H	1.783414	2.237548	-4.027420
H	2.417742	1.215674	-5.343776
H	2.917177	0.923986	-3.656993
C	-0.482653	-0.066954	3.919413
C	0.169882	-1.223539	4.421545
C	-0.252638	1.163184	4.582586
C	1.009177	-1.141839	5.503850
H	0.025035	-2.182803	3.944416
C	0.578073	1.229559	5.677303
H	-0.743022	2.065414	4.245139
C	1.225425	0.083801	6.153040
H	1.509679	-2.031775	5.869249
H	0.735226	2.177337	6.179285
C	2.137688	0.149419	7.337439
H	2.177999	1.154395	7.757582
H	1.801563	-0.547917	8.109748
H	3.147425	-0.154254	7.046113

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	1.505573
C1	H3	1.092242
C1	C11	1.564278
C1	H2	1.094903
C4	Au14	2.065259
C4	C5	1.333684
C5	H6	1.086222
C5	C7	1.543590
C7	H9	1.096135
C7	H8	1.086125
C7	C10	1.474122
C10	C28	1.413376
C10	C11	1.469942
C11	H13	1.092094
C11	H12	1.085785
Au14	P15	2.308114
P15	C17	1.813050
P15	C18	1.812879
P15	C16	1.813010
C16	H24	1.091732
C16	H23	1.092640
C16	H22	1.091787
C17	H27	1.091735
C17	H26	1.092627
C17	H25	1.091774
C18	H20	1.092635
C18	H21	1.091773
C18	H19	1.091757
C28	C30	1.416314
C28	C29	1.419728
C29	H32	1.081120
C29	C31	1.372033
C30	H34	1.080910
C30	C33	1.375824
C31	C35	1.403711
C31	H36	1.084438
C33	C35	1.399340
C33	H37	1.083959
C35	C38	1.496439
C38	H39	1.090010
C38	H40	1.093489
C38	H41	1.093918

Solvation input


CPCM Dielectric	-0.07142938617172Eh
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	-1101.05601251017401	Eh
Nuclear Repulsion	1477.75378551525091	Eh
Electronic Energy	-2578.72997185893109	Eh
One Electron Energy	-4470.86996672033183	Eh
Two Electron Energy	1892.13999486140051	Eh
Potential Energy	-2107.83102109325864	Eh
Kinetic Energy	1006.77500858308463	Eh
Virial Ratio	2.09364654776222

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	22.075322336	-21.713077601	0.362244735
y	-2.480189290	2.202856322	-0.277332968
z	265.786178410	-262.418527499	3.367650911
μ [Debye]			8.638078082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.05601251	Eh
Dispersion correction	-0.10774567	Eh
Final Single Point Energy	-1101.16438631	Eh
CPCM Dielectric	-0.07142939	Eh
Nuclear Repulsion	1477.75378552	Eh
Zero point vibrational energy	0.35000621	Eh


Total enthalpy	-1100.79200448	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03428401	Eh
Rotational entropy	0.01671347	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.07197767	Eh
Final Gibbs free energy	-1100.86398214	Eh

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