F3

Title:	F3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484894
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
F3
C	0.451241	-2.055594	-0.155341
H	1.441292	-1.634324	0.044047
H	0.575965	-2.813205	-0.931719
C	-0.472350	-0.959250	-0.591559
C	-1.469892	-0.561706	0.196711
H	-2.105019	0.287021	-0.036484
C	-1.856144	-1.234609	1.554500
H	-2.311853	-0.488229	2.197289
H	-2.561073	-2.045228	1.362996
C	-0.571304	-1.747056	2.018905
C	-0.032060	-2.794520	1.152532
H	0.790187	-3.358838	1.582769
H	-0.839542	-3.468489	0.864880
Au	-0.125454	-0.071175	-2.425765
P	0.259003	0.910178	-4.478242
C	-1.226180	1.097339	-5.499829
C	0.957374	2.579811	-4.382615
C	1.418205	-0.009379	-5.524883
H	1.027536	-1.012744	-5.705239
H	1.556658	0.503907	-6.479410
H	2.379727	-0.094090	-5.014809
H	-1.669404	0.116153	-5.680717
H	-0.972817	1.563923	-6.454769
H	-1.953415	1.718538	-4.973417
H	0.271896	3.229063	-3.834477
H	1.115483	2.982471	-5.385974
H	1.909778	2.546424	-3.849980
C	0.188808	-1.139954	3.073302
C	1.556189	-1.438424	3.227431
C	-0.414784	-0.228034	3.962166
C	2.302954	-0.829330	4.218793
H	2.041259	-2.134709	2.556870
C	0.336348	0.355230	4.958500
H	-1.467578	0.001315	3.885858
C	1.694915	0.064228	5.089028
H	3.357430	-1.053081	4.321601
H	2.274330	0.533573	5.876913
C	-0.288560	1.316253	5.937127
F	0.339102	2.510973	5.926455
F	-0.213736	0.854314	7.203330
F	-1.586156	1.548552	5.677653

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	H3	1.091922
C1	H2	1.094269
C1	C4	1.498425
C1	C11	1.578012
C4	Au14	2.067202
C4	C5	1.332104
C5	C7	1.563835
C5	H6	1.085405
C7	H8	1.085326
C7	C10	1.459139
C7	H9	1.091193
C10	C28	1.434607
C10	C11	1.462384
C11	H13	1.090415
C11	H12	1.086116
Au14	P15	2.307276
P15	C18	1.812399
P15	C17	1.812330
P15	C16	1.812302
C16	H23	1.092613
C16	H24	1.091727
C16	H22	1.091739
C17	H25	1.091725
C17	H26	1.092640
C17	H27	1.091736
C18	H20	1.092590
C18	H19	1.091738
C18	H21	1.091731
C28	C30	1.409255
C28	C29	1.408038
C29	C31	1.382553
C29	H32	1.081553
C30	H34	1.080185
C30	C33	1.377344
C31	H36	1.082845
C31	C35	1.387612
C33	C35	1.395501
C33	C38	1.507245
C35	H37	1.084790
C38	F40	1.349910
C38	F41	1.343520
C38	F39	1.349603

Solvation input


CPCM Dielectric	-0.07780084020419Eh
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	-1398.91147450975495	Eh
Nuclear Repulsion	1919.30986581572643	Eh
Electronic Energy	-3318.13741739352827	Eh
One Electron Energy	-5764.79026371342297	Eh
Two Electron Energy	2446.65284631989471	Eh
Potential Energy	-2702.80460160652456	Eh
Kinetic Energy	1303.89312709676938	Eh
Virial Ratio	2.07287280332902

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	22.166678356	-21.065438726	1.101239630
y	4.170091062	-5.999535287	-1.829444224
z	311.786295477	-312.216560676	-0.430265199
μ [Debye]			5.536642304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.91147451	Eh
Dispersion correction	-0.10990394	Eh
Final Single Point Energy	-1399.02253849	Eh
CPCM Dielectric	-0.07780084	Eh
Nuclear Repulsion	1919.30986582	Eh
Zero point vibrational energy	0.32683727	Eh


Total enthalpy	-1398.67147728	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03855125	Eh
Rotational entropy	0.01723391	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.07692805	Eh
Final Gibbs free energy	-1398.74840533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License