F16

Title:	F16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484888
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
F16
C	-0.365126	-1.585365	0.581216
H	0.702896	-1.542391	0.820834
H	-0.502648	-2.460492	-0.058079
C	-0.778060	-0.327714	-0.141476
C	-1.525616	0.574835	0.497551
H	-1.842708	1.496365	0.016996
C	-1.988590	0.468284	1.958316
H	-1.924368	1.445732	2.429054
H	-3.040718	0.156504	1.980220
C	-1.197448	-0.575967	2.647338
C	-1.179426	-1.839161	1.882795
H	-0.777859	-2.688936	2.426562
H	-2.207748	-2.060366	1.584618
Au	-0.141792	-0.059414	-2.086987
P	0.572575	0.229258	-4.263515
C	-0.390178	1.439336	-5.210024
C	2.286737	0.799987	-4.415349
C	0.510448	-1.279590	-5.266910
H	-0.516161	-1.649388	-5.303351
H	0.859981	-1.076588	-6.282048
H	1.141909	-2.045044	-4.811550
H	-1.434975	1.124580	-5.245725
H	-0.000741	1.523727	-6.227390
H	-0.334876	2.412356	-4.717932
H	2.396561	1.759887	-3.906972
H	2.558785	0.912607	-5.467568
H	2.953686	0.075964	-3.943167
C	-0.458008	-0.357138	3.816514
C	0.397901	-1.368087	4.332046
C	-0.521158	0.888787	4.511083
C	1.160339	-1.152591	5.449622
H	0.471144	-2.324210	3.834614
C	0.224223	1.097504	5.632240
H	-1.173570	1.681394	4.169429
C	1.082901	0.076708	6.109245
H	1.823666	-1.914590	5.839980
O	1.820158	0.277795	7.194317
H	1.664505	1.174034	7.539093
O	0.234917	2.235219	6.379322
H	-0.366050	2.895266	6.004088

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	1.556151
C1	H3	1.092455
C1	C4	1.508139
C1	H2	1.095415
C4	Au14	2.064421
C4	C5	1.334837
C5	C7	1.536077
C5	H6	1.086599
C7	H8	1.086795
C7	H9	1.097570
C7	C10	1.480242
C10	C11	1.476655
C10	C28	1.400582
C11	H12	1.085844
C11	H13	1.093292
Au14	P15	2.308880
P15	C17	1.813046
P15	C18	1.813087
P15	C16	1.813025
C16	H24	1.091779
C16	H22	1.091763
C16	H23	1.092619
C17	H25	1.091749
C17	H26	1.092638
C17	H27	1.091781
C18	H21	1.091795
C18	H20	1.092652
C18	H19	1.091790
C28	C30	1.427846
C28	C29	1.421398
C29	C31	1.369937
C29	H32	1.080266
C30	H34	1.081940
C30	C33	1.362405
C31	C35	1.397238
C31	H36	1.083063
C33	C35	1.416646
C33	O39	1.361118
C35	O37	1.327164
O37	H38	0.972801
O39	H40	0.968310

Solvation input


CPCM Dielectric	-0.07768020127426Eh
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	-1212.23973703544402	Eh
Nuclear Repulsion	1608.52189176235288	Eh
Electronic Energy	-2820.67688974663406	Eh
One Electron Energy	-4885.52425284067704	Eh
Two Electron Energy	2064.84736309404298	Eh
Potential Energy	-2329.96428655082491	Eh
Kinetic Energy	1117.72454951538111	Eh
Virial Ratio	2.08456035752372

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	18.432520991	-18.639561754	-0.207040763
y	6.793750153	-6.278505048	0.515245104
z	289.468402066	-286.482802383	2.985599682
μ [Debye]			7.718929914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1212.23973704	Eh
Dispersion correction	-0.10660786	Eh
Final Single Point Energy	-1212.34725025	Eh
CPCM Dielectric	-0.0776802	Eh
Nuclear Repulsion	1608.52189176	Eh
Zero point vibrational energy	0.33123496	Eh


Total enthalpy	-1211.9932119	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03461647	Eh
Rotational entropy	0.0168994	Eh
Translational entropy	0.02103646	Eh
Final entropy	0.07255233	Eh
Final Gibbs free energy	-1212.06576423	Eh

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