LLTgeom_F12_anglereference

Title:	LLTgeom_F12_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484935
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
LLTgeom_F12_anglereference
C	-0.575066	-1.614083	0.335667
H	0.464689	-1.501123	0.686516
H	-0.594949	-2.523506	-0.283920
C	-0.972575	-0.404274	-0.472169
C	-1.840387	0.471041	0.038095
H	-2.142985	1.365067	-0.500899
C	-2.487423	0.366536	1.433961
H	-2.570447	1.358741	1.869236
H	-3.497626	-0.048514	1.328915
C	-1.681296	-0.571643	2.236684
C	-1.510510	-1.868980	1.558293
H	-1.105979	-2.661530	2.195020
H	-2.489155	-2.182013	1.165680
Au	-0.121313	-0.148315	-2.333430
P	0.838781	0.133585	-4.421355
C	-0.241611	-0.344229	-5.806353
C	1.323728	1.848537	-4.792143
C	2.358762	-0.836361	-4.671667
H	2.135542	-1.906707	-4.546086
H	2.764788	-0.664097	-5.680788
H	3.108924	-0.543128	-3.921664
H	-0.516007	-1.405540	-5.708436
H	0.271588	-0.187037	-6.768031
H	-1.160787	0.260471	-5.779958
H	0.436205	2.497917	-4.749361
H	1.775893	1.913570	-5.794229
H	2.049725	2.195102	-4.041127
C	-1.020905	-0.220747	3.433637
C	-0.117459	-1.127350	4.064793
C	-1.212200	1.053220	4.044209
C	0.559362	-0.775605	5.212629
H	0.058841	-2.113982	3.635881
C	-0.540610	1.392037	5.200600
H	-1.902537	1.775296	3.607879
C	0.361925	0.491595	5.807196
H	1.250439	-1.491978	5.662322
H	-0.704142	2.371117	5.657563
C	1.067070	0.900303	7.039708
C	1.401841	-0.121008	8.112195
C	2.497877	0.455047	7.288061
H	0.804977	1.901886	7.390140
H	1.099500	-1.156274	7.927416
H	1.292745	0.213490	9.147833
H	3.162406	1.195901	7.741871
H	2.962853	-0.175776	6.524275

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	1.508062
C1	H3	1.100606
C1	C11	1.560398
C1	H2	1.103153
C4	Au14	2.062633
C4	C5	1.334033
C5	H6	1.086905
C5	C7	1.542083
C7	H8	1.086659
C7	H9	1.097183
C7	C10	1.474580
C10	C11	1.473929
C10	C28	1.411361
C11	H13	1.099946
C11	H12	1.094167
Au14	P15	2.315314
P15	C17	1.820362
P15	C18	1.820383
P15	C16	1.820377
C16	H22	1.100573
C16	H24	1.100565
C16	H23	1.101321
C17	H27	1.100547
C17	H26	1.101299
C17	H25	1.100555
C18	H21	1.100560
C18	H20	1.101298
C18	H19	1.100563
C28	C29	1.427060
C28	C30	1.425617
C29	H32	1.090179
C29	C31	1.378165
C30	H34	1.090111
C30	C33	1.379518
C31	H36	1.092246
C31	C35	1.413608
C33	H37	1.092774
C33	C35	1.411851
C35	C38	1.477619
C38	C40	1.518928
C38	H41	1.093007
C38	C39	1.518347
C39	H42	1.094225
C39	C40	1.487391
C39	H43	1.093772
C40	H44	1.093804
C40	H45	1.094308

Solvation input


CPCM Dielectric	-0.06946615158445Eh
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

Total SCF energy

	Value	Units
Total Energy	-1177.81713955829082	Eh
Nuclear Repulsion	1704.88871143739334	Eh
Electronic Energy	-2882.62597100744779	Eh
One Electron Energy	-5024.39329603026272	Eh
Two Electron Energy	2141.76732502281493	Eh
Potential Energy	-2256.79564926682269	Eh
Kinetic Energy	1078.97850970853210	Eh
Virial Ratio	2.09160389105104

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.868569935	-17.731321254	0.137248680
y	10.533516041	-10.651982822	-0.118466780
z	343.027766934	-340.119937386	2.907829548
μ [Debye]			7.405468280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1177.81713956	Eh
Dispersion correction	-0.1165125	Eh
Final Single Point Energy	-1177.93582196	Eh
CPCM Dielectric	-0.06946615	Eh
Nuclear Repulsion	1704.88871144	Eh
Zero point vibrational energy	0.38522011	Eh


Total enthalpy	-1177.52697324	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03642979	Eh
Rotational entropy	0.01709268	Eh
Translational entropy	0.02106102	Eh
Final entropy	0.07458349	Eh
Final Gibbs free energy	-1177.60155673	Eh

Report data

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