F6

Title:	F6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484896
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
F6
C	-1.047668	-1.228600	0.378478
H	-0.071692	-1.640086	0.658423
H	-1.513929	-1.964912	-0.280338
C	-0.860664	0.085114	-0.339506
C	-1.183724	1.220008	0.285235
H	-1.062201	2.187924	-0.193543
C	-1.708695	1.320714	1.724332
H	-1.261529	2.181830	2.213221
H	-2.794425	1.479563	1.701467
C	-1.457876	0.041035	2.427287
C	-1.945536	-1.112906	1.643321
H	-1.962004	-2.051448	2.189480
H	-2.958790	-0.881087	1.304435
Au	-0.079121	0.061012	-2.249972
P	0.804837	0.031150	-4.382675
C	-0.376007	0.463678	-5.688846
C	2.186030	1.179785	-4.629160
C	1.464255	-1.579930	-4.889493
H	0.668184	-2.326265	-4.854077
H	1.865625	-1.524368	-5.904243
H	2.256809	-1.880935	-4.201555
H	-1.209118	-0.241855	-5.673905
H	0.110199	0.431580	-6.666854
H	-0.765011	1.467882	-5.509300
H	1.849478	2.199529	-4.431879
H	2.559262	1.112182	-5.653864
H	2.990615	0.936158	-3.932580
C	-0.745187	-0.074769	3.623282
C	-0.431164	-1.353816	4.179658
C	-0.294079	1.073133	4.335991
C	0.279622	-1.468783	5.334627
H	-0.746874	-2.256916	3.676143
C	0.408811	0.971223	5.505256
H	-0.514910	2.063261	3.962590
C	0.707655	-0.307428	6.017436
H	0.526458	-2.436546	5.754016
H	0.727607	1.864978	6.022627
O	1.382448	-0.517966	7.133061
C	1.847973	0.612242	7.896589
H	1.003416	1.216999	8.231091
H	2.363363	0.185981	8.754224
H	2.541524	1.210551	7.303565

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	1.095545
C1	H3	1.092517
C1	C11	1.555436
C1	C4	1.508746
C4	Au14	2.064285
C4	C5	1.335160
C5	H6	1.086673
C5	C7	1.535167
C7	H9	1.097527
C7	H8	1.086504
C7	C10	1.481430
C10	C28	1.397047
C10	C11	1.477834
C11	H12	1.086012
C11	H13	1.093283
Au14	P15	2.308830
P15	C18	1.813084
P15	C17	1.813232
P15	C16	1.813162
C16	H24	1.091781
C16	H22	1.091821
C16	H23	1.092669
C17	H26	1.092653
C17	H25	1.091817
C17	H27	1.091758
C18	H20	1.092658
C18	H21	1.091790
C18	H19	1.091787
C28	C29	1.429729
C28	C30	1.424476
C29	H32	1.081106
C29	C31	1.361024
C30	H34	1.080994
C30	C33	1.368072
C31	C35	1.413572
C31	H36	1.083227
C33	H37	1.080788
C33	C35	1.409462
C35	O38	1.320716
O38	C39	1.441200
C39	H42	1.091176
C39	H40	1.091283
C39	H41	1.087595

Solvation input


CPCM Dielectric	-0.07274157895885Eh
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	-1176.30749467890519	Eh
Nuclear Repulsion	1593.68514465709723	Eh
Electronic Energy	-2769.91293755461174	Eh
One Electron Energy	-4805.08361170359876	Eh
Two Electron Energy	2035.17067414898702	Eh
Potential Energy	-2258.10012618720793	Eh
Kinetic Energy	1081.79263150830275	Eh
Virial Ratio	2.08736874371091

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	14.980263733	-14.543191495	0.437072239
y	-6.775678056	7.104011113	0.328333057
z	310.206997498	-306.265843072	3.941154426
μ [Debye]			10.113524206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1176.30749468	Eh
Dispersion correction	-0.10887612	Eh
Final Single Point Energy	-1176.41726292	Eh
CPCM Dielectric	-0.07274158	Eh
Nuclear Repulsion	1593.68514466	Eh
Zero point vibrational energy	0.35582972	Eh


Total enthalpy	-1176.03839169	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03534411	Eh
Rotational entropy	0.01692811	Eh
Translational entropy	0.02103039	Eh
Final entropy	0.07330261	Eh
Final Gibbs free energy	-1176.1116943	Eh

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