LLTgeom_F3_anglereference

Title:	LLTgeom_F3_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484944
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
LLTgeom_F3_anglereference
C	0.489476	-2.088147	-0.165028
H	1.488880	-1.660149	0.017572
H	0.608713	-2.847706	-0.952271
C	-0.437229	-0.987669	-0.590537
C	-1.433514	-0.595307	0.202749
H	-2.061306	0.263823	-0.014140
C	-1.835343	-1.296399	1.543534
H	-2.318721	-0.566869	2.186250
H	-2.515953	-2.121713	1.327101
C	-0.540445	-1.772214	2.011432
C	0.027108	-2.815575	1.151376
H	0.867241	-3.358635	1.595863
H	-0.770353	-3.520515	0.880719
Au	-0.101480	-0.083784	-2.416107
P	0.259510	0.915273	-4.471664
C	-1.262550	1.199842	-5.427821
C	1.054731	2.549280	-4.375196
C	1.326752	-0.053704	-5.582593
H	0.870746	-1.039308	-5.761259
H	1.456527	0.468390	-6.543482
H	2.310249	-0.200594	-5.110991
H	-1.769107	0.239068	-5.605193
H	-1.027165	1.672870	-6.394076
H	-1.938180	1.854024	-4.856265
H	0.424568	3.229317	-3.782270
H	1.195756	2.968513	-5.383750
H	2.032746	2.453307	-3.879683
C	0.199661	-1.138904	3.068042
C	1.578095	-1.407736	3.237603
C	-0.433657	-0.228951	3.947681
C	2.304470	-0.770671	4.236360
H	2.088230	-2.107093	2.574181
C	0.296418	0.384950	4.952414
H	-1.498550	-0.018374	3.857123
C	1.666533	0.122423	5.097185
H	3.371528	-0.972813	4.352155
H	2.235263	0.615315	5.890983
C	-0.367673	1.333586	5.922547
F	0.272302	2.512934	5.966737
F	-0.359891	0.839437	7.171535
F	-1.644022	1.579642	5.597835

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	1.100409
C1	H2	1.102422
C1	C4	1.500297
C1	C11	1.573485
C4	Au14	2.064568
C4	C5	1.332604
C5	C7	1.565471
C5	H6	1.085941
C7	H8	1.085796
C7	C10	1.456739
C7	H9	1.091429
C10	C28	1.437102
C10	C11	1.466429
C11	H13	1.098244
C11	H12	1.094672
Au14	P15	2.313816
P15	C18	1.819914
P15	C17	1.819797
P15	C16	1.819858
C16	H23	1.101277
C16	H24	1.100503
C16	H22	1.100521
C17	H25	1.100508
C17	H26	1.101284
C17	H27	1.100571
C18	H20	1.101241
C18	H19	1.100581
C18	H21	1.100569
C28	C30	1.415228
C28	C29	1.414603
C29	C31	1.389600
C29	H32	1.090627
C30	H34	1.089284
C30	C33	1.385414
C31	H36	1.092192
C31	C35	1.394848
C33	C35	1.402531
C33	C38	1.510657
C35	H37	1.093852
C38	F40	1.343211
C38	F41	1.339794
C38	F39	1.342528

Solvation input


CPCM Dielectric	-0.07573883378566Eh
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	-1397.94617240878824	Eh
Nuclear Repulsion	1921.85408233752696	Eh
Electronic Energy	-3319.71848761131969	Eh
One Electron Energy	-5767.92221211485139	Eh
Two Electron Energy	2448.20372450353170	Eh
Potential Energy	-2696.10437400241563	Eh
Kinetic Energy	1298.15820159362738	Eh
Virial Ratio	2.07686888292402

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	19.129579354	-18.069279749	1.060299604
y	5.532846431	-7.256715853	-1.723869422
z	310.648405311	-311.039270358	-0.390865046
μ [Debye]			5.239271852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1397.94617241	Eh
Dispersion correction	-0.10948658	Eh
Final Single Point Energy	-1398.0561959	Eh
CPCM Dielectric	-0.07573883	Eh
Nuclear Repulsion	1921.85408234	Eh
Zero point vibrational energy	0.32704544	Eh


Total enthalpy	-1397.7063515	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03832676	Eh
Rotational entropy	0.01723597	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.07670561	Eh
Final Gibbs free energy	-1397.77882851	Eh

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