LLTgeom_F16_anglereference

Title:	LLTgeom_F16_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484937
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
LLTgeom_F16_anglereference
C	-0.365505	-1.595197	0.575933
H	0.712228	-1.554462	0.809678
H	-0.504689	-2.474888	-0.070906
C	-0.776832	-0.333890	-0.145500
C	-1.520008	0.571261	0.495217
H	-1.834966	1.495056	0.016187
C	-1.983183	0.463989	1.955256
H	-1.918546	1.441542	2.427090
H	-3.036217	0.152171	1.977362
C	-1.192686	-0.579777	2.645107
C	-1.173305	-1.845536	1.879656
H	-0.766887	-2.699153	2.430865
H	-2.210733	-2.072358	1.589226
Au	-0.143360	-0.063108	-2.088958
P	0.570613	0.231152	-4.272267
C	-0.398220	1.449920	-5.215760
C	2.292329	0.803459	-4.421958
C	0.505475	-1.283182	-5.280706
H	-0.529248	-1.656665	-5.314954
H	0.854713	-1.080607	-6.305362
H	1.142994	-2.055399	-4.824006
H	-1.451996	1.134143	-5.249236
H	-0.010881	1.539831	-6.242761
H	-0.340549	2.429257	-4.716874
H	2.404270	1.768991	-3.905843
H	2.569389	0.921388	-5.481340
H	2.964361	0.071704	-3.948487
C	-0.458401	-0.358530	3.817963
C	0.394532	-1.376337	4.344383
C	-0.519659	0.897630	4.511376
C	1.154940	-1.159729	5.472366
H	0.465032	-2.343139	3.847336
C	0.224591	1.108880	5.641360
H	-1.169311	1.699851	4.159799
C	1.081431	0.078245	6.132044
H	1.817501	-1.928968	5.874270
O	1.803731	0.291950	7.215618
H	1.639481	1.195198	7.546132
O	0.246754	2.238198	6.387410
H	-0.343674	2.916205	6.022335

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	1.553996
C1	H3	1.100740
C1	C4	1.510149
C1	H2	1.103542
C4	Au14	2.061950
C4	C5	1.334963
C5	C7	1.535497
C5	H6	1.087228
C7	H8	1.087389
C7	H9	1.098453
C7	C10	1.479942
C10	C11	1.479337
C10	C28	1.401326
C11	H12	1.094381
C11	H13	1.100934
Au14	P15	2.315855
P15	C17	1.820508
P15	C18	1.820549
P15	C16	1.820498
C16	H24	1.100597
C16	H22	1.100581
C16	H23	1.101293
C17	H25	1.100526
C17	H26	1.101345
C17	H27	1.100576
C18	H21	1.100602
C18	H20	1.101328
C18	H19	1.100597
C28	C30	1.436145
C28	C29	1.428476
C29	C31	1.377492
C29	H32	1.089372
C30	H34	1.090510
C30	C33	1.369452
C31	C35	1.404692
C31	H36	1.091899
C33	C35	1.427289
C33	O39	1.353677
C35	O37	1.319667
O37	H38	0.975743
O39	H40	0.970350

Solvation input


CPCM Dielectric	-0.07523216234702Eh
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	-1211.49465358870930	Eh
Nuclear Repulsion	1628.60595208648328	Eh
Electronic Energy	-2840.01843347131853	Eh
One Electron Energy	-4923.82055177322763	Eh
Two Electron Energy	2083.80211830190910	Eh
Potential Energy	-2324.54627209813680	Eh
Kinetic Energy	1113.05161850942773	Eh
Virial Ratio	2.08844426749149

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	18.567723855	-18.709423457	-0.141699602
y	7.174603008	-6.572210919	0.602392089
z	289.745027726	-286.600297059	3.144730666
μ [Debye]			8.146566074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.49465359	Eh
Dispersion correction	-0.1061745	Eh
Final Single Point Energy	-1211.60261395	Eh
CPCM Dielectric	-0.07523216	Eh
Nuclear Repulsion	1628.60595209	Eh
Zero point vibrational energy	0.33139036	Eh


Total enthalpy	-1211.24852861	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03431119	Eh
Rotational entropy	0.0169042	Eh
Translational entropy	0.02103646	Eh
Final entropy	0.07225185	Eh
Final Gibbs free energy	-1211.32078047	Eh

Report data

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