LLTgeom_F13_anglereference

Title:	LLTgeom_F13_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484936
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
LLTgeom_F13_anglereference
C	-1.813344	-0.703770	0.481042
H	-1.206699	-1.602025	0.682496
H	-2.584373	-0.999168	-0.246334
C	-0.924828	0.377180	-0.064377
C	-0.661998	1.464407	0.659979
H	0.039196	2.230480	0.342000
C	-1.296347	1.784581	2.050760
H	-0.597232	2.386010	2.624483
H	-2.227449	2.335830	1.900519
C	-1.552593	0.453565	2.594037
C	-2.543221	-0.293408	1.812200
H	-2.939768	-1.181679	2.314056
H	-3.366893	0.382292	1.545567
Au	-0.101402	0.107422	-1.938043
P	0.815789	-0.188150	-4.041921
C	-0.039363	0.737760	-5.354763
C	2.554705	0.333186	-4.170307
C	0.808812	-1.914407	-4.617849
H	-0.226605	-2.285770	-4.652081
H	1.256102	-1.986668	-5.621551
H	1.383541	-2.537897	-3.916352
H	-1.091369	0.418325	-5.403573
H	0.442443	0.558374	-6.328677
H	-0.008365	1.813498	-5.124695
H	2.636670	1.401672	-3.919646
H	2.931543	0.167991	-5.191824
H	3.164573	-0.243410	-3.458427
C	-0.765252	-0.140585	3.633957
C	-0.847400	-1.532971	3.890089
C	0.122539	0.640429	4.413292
C	-0.058900	-2.124593	4.869654
H	-1.523530	-2.159797	3.307518
C	0.896110	0.046166	5.401786
H	0.200045	1.718633	4.262478
C	0.808954	-1.337575	5.626542
H	-0.124355	-3.200360	5.047836
H	1.431243	-1.781637	6.408701
C	1.821484	0.879715	6.224538
O	2.528911	0.428383	7.093830
H	1.819257	1.968309	5.980576

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	H2	1.102481
C1	C11	1.572609
C1	H3	1.100373
C1	C4	1.501797
C4	C5	1.332604
C4	Au14	2.064322
C5	C7	1.561788
C5	H6	1.086118
C7	H8	1.086111
C7	H9	1.092428
C7	C10	1.460279
C10	C28	1.433302
C10	C11	1.466486
C11	H12	1.094593
C11	H13	1.098225
Au14	P15	2.314067
P15	C16	1.819931
P15	C17	1.819918
P15	C18	1.819809
C16	H23	1.101283
C16	H24	1.100502
C16	H22	1.100517
C17	H25	1.100551
C17	H26	1.101269
C17	H27	1.100534
C18	H21	1.100523
C18	H20	1.101230
C18	H19	1.100532
C28	C29	1.418129
C28	C30	1.416163
C29	H32	1.090620
C29	C31	1.389711
C30	H34	1.091456
C30	C33	1.388770
C31	H36	1.092386
C31	C35	1.394793
C33	C35	1.404582
C33	C38	1.492663
C35	H37	1.093713
C38	O39	1.208231
C38	H40	1.115598

Solvation input


CPCM Dielectric	-0.07956086269062Eh
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	-1174.39123877327484	Eh
Nuclear Repulsion	1597.35008688821085	Eh
Electronic Energy	-2771.65462053135525	Eh
One Electron Energy	-4808.02923301857300	Eh
Two Electron Energy	2036.37461248721797	Eh
Potential Energy	-2250.51220177736241	Eh
Kinetic Energy	1076.12096300408757	Eh
Virial Ratio	2.09131898657086

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	14.894097248	-16.344104884	-1.450007636
y	-17.349030475	16.984882982	-0.364147493
z	264.604516459	-263.980762222	0.623754237
μ [Debye]			4.117551847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.39123877	Eh
Dispersion correction	-0.10835023	Eh
Final Single Point Energy	-1174.50139589	Eh
CPCM Dielectric	-0.07956086	Eh
Nuclear Repulsion	1597.35008689	Eh
Zero point vibrational energy	0.33171124	Eh


Total enthalpy	-1174.14709698	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03453321	Eh
Rotational entropy	0.016894	Eh
Translational entropy	0.02102416	Eh
Final entropy	0.07245137	Eh
Final Gibbs free energy	-1174.21954835	Eh

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