G3

Title:	G3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484917
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
G3
C	-2.142247	0.936842	-0.332143
H	-2.839972	0.400023	-0.976765
H	-2.251964	1.997412	-0.603299
C	-0.734897	0.568531	-0.648781
C	0.028050	0.540362	0.528656
H	1.002567	0.078653	0.595381
C	-0.165187	1.805021	1.445538
H	0.734447	1.999273	2.015528
H	-0.631985	2.665098	0.982756
C	-0.959860	0.635823	1.763756
C	-2.357494	0.654245	1.162895
H	-2.830533	-0.320382	1.292593
H	-2.980267	1.404726	1.653491
Au	-0.047038	0.134243	-2.512258
P	0.740964	-0.349546	-4.639088
C	0.864959	1.109826	-5.702390
C	2.394444	-1.084967	-4.649737
C	-0.302287	-1.514079	-5.550524
H	-1.306612	-1.098977	-5.653174
H	0.119378	-1.698069	-6.541431
H	-0.363760	-2.454984	-5.000583
H	-0.120009	1.568076	-5.808727
H	1.242228	0.823372	-6.686849
H	1.544212	1.833828	-5.248561
H	3.100209	-0.398317	-4.178616
H	2.709697	-1.283624	-5.676721
H	2.381472	-2.019391	-4.085558
C	-0.672909	-0.207485	2.959969
C	-0.879145	-1.586753	2.904325
C	-0.228096	0.365107	4.144692
C	-0.638429	-2.381799	4.013868
H	-1.223887	-2.038180	1.979829
C	0.005718	-0.437301	5.256964
H	-0.075006	1.436149	4.206381
C	-0.192233	-1.809241	5.200099
H	-0.796512	-3.452752	3.959156
C	0.520337	0.200263	6.518735
H	-0.005096	-2.427794	6.069416
F	1.863577	0.372762	6.485624
F	0.255522	-0.535138	7.615358
F	-0.012853	1.422571	6.727268

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	1.488807
C1	H3	1.100169
C1	H2	1.091115
C1	C11	1.536662
C4	Au14	2.033298
C4	C5	1.403296
C5	H6	1.080422
C5	C10	1.584472
C5	C7	1.573968
C7	H9	1.082497
C7	C10	1.449066
C7	H8	1.082573
C10	C11	1.521432
C10	C28	1.491454
C11	H13	1.091674
C11	H12	1.091094
Au14	P15	2.319139
P15	C17	1.809683
P15	C16	1.809904
P15	C18	1.809758
C16	H22	1.091541
C16	H23	1.092496
C16	H24	1.091570
C17	H27	1.091611
C17	H25	1.091580
C17	H26	1.092495
C18	H21	1.091566
C18	H19	1.091566
C18	H20	1.092497
C28	C30	1.388988
C28	C29	1.395711
C29	C31	1.386048
C29	H32	1.085047
C30	H34	1.083685
C30	C33	1.391286
C31	C35	1.390704
C31	H36	1.083939
C33	C37	1.504456
C33	C35	1.387313
C35	H38	1.083208
C37	F39	1.354676
C37	F41	1.349746
C37	F40	1.346671

Solvation input


CPCM Dielectric	-0.07717456205208Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1398.92612776282976	Eh
Nuclear Repulsion	1919.04666655619485	Eh
Electronic Energy	-3317.88940021619010	Eh
One Electron Energy	-5764.04139319502156	Eh
Two Electron Energy	2446.15199297883146	Eh
Potential Energy	-2702.82897067639260	Eh
Kinetic Energy	1303.90284291356261	Eh
Virial Ratio	2.07287604698901

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.917825736	1.396497819	-0.521327917
y	-21.068741129	20.958860130	-0.109880999
z	324.277657959	-329.051763231	-4.774105271
μ [Debye]			12.210141959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.92612776	Eh
Dispersion correction	-0.10811011	Eh
Final Single Point Energy	-1399.03530546	Eh
CPCM Dielectric	-0.07717456	Eh
Nuclear Repulsion	1919.04666656	Eh
Zero point vibrational energy	0.3261361	Eh


Total enthalpy	-1398.68514937	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03755822	Eh
Rotational entropy	0.01716837	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.07586948	Eh
Final Gibbs free energy	-1398.76101885	Eh

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