LLTgeom_F6_anglereference

Title:	LLTgeom_F6_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484946
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
LLTgeom_F6_anglereference
C	-1.032543	-1.246206	0.372647
H	-0.046456	-1.656951	0.649811
H	-1.497490	-1.991161	-0.291031
C	-0.850489	0.068664	-0.348025
C	-1.174210	1.204013	0.275482
H	-1.055639	2.172675	-0.203836
C	-1.699096	1.305196	1.714138
H	-1.255072	2.169159	2.202104
H	-2.786418	1.459662	1.691253
C	-1.445635	0.029200	2.420899
C	-1.926125	-1.131417	1.638793
H	-1.936080	-2.074162	2.194656
H	-2.950485	-0.906179	1.304185
Au	-0.075693	0.049372	-2.258679
P	0.800938	0.032602	-4.401868
C	-0.388889	0.499420	-5.698582
C	2.200068	1.173733	-4.638248
C	1.439049	-1.588000	-4.931913
H	0.626989	-2.330160	-4.900257
H	1.839967	-1.528841	-5.955982
H	2.237077	-1.910264	-4.245908
H	-1.237365	-0.201542	-5.687989
H	0.091473	0.476487	-6.689394
H	-0.768422	1.513331	-5.500611
H	1.873402	2.202672	-4.423907
H	2.574050	1.117744	-5.672621
H	3.010913	0.910171	-3.942329
C	-0.740007	-0.077305	3.624827
C	-0.433158	-1.357648	4.198409
C	-0.288128	1.081493	4.332858
C	0.270404	-1.463531	5.367531
H	-0.752381	-2.272001	3.698005
C	0.409578	0.987407	5.514352
H	-0.502119	2.076941	3.943553
C	0.701037	-0.292710	6.047564
H	0.512115	-2.434569	5.804912
H	0.730563	1.894014	6.027500
O	1.363269	-0.489847	7.168126
C	1.834240	0.621299	7.938084
H	0.991831	1.246616	8.270838
H	2.339669	0.188030	8.809546
H	2.549232	1.221487	7.355151

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	1.103585
C1	H3	1.100728
C1	C11	1.553960
C1	C4	1.510429
C4	Au14	2.061863
C4	C5	1.335131
C5	H6	1.087249
C5	C7	1.534755
C7	H9	1.098477
C7	H8	1.087060
C7	C10	1.480513
C10	C28	1.399535
C10	C11	1.479727
C11	H12	1.094464
C11	H13	1.100912
Au14	P15	2.315604
P15	C18	1.820572
P15	C17	1.820884
P15	C16	1.820735
C16	H24	1.100570
C16	H22	1.100623
C16	H23	1.101355
C17	H26	1.101329
C17	H25	1.100622
C17	H27	1.100562
C18	H20	1.101341
C18	H21	1.100593
C18	H19	1.100566
C28	C29	1.436117
C28	C30	1.431194
C29	H32	1.090114
C29	C31	1.368597
C30	H34	1.090077
C30	C33	1.375345
C31	C35	1.420814
C31	H36	1.092081
C33	H37	1.090086
C33	C35	1.417026
C35	O38	1.316462
O38	C39	1.431536
C39	H42	1.100568
C39	H40	1.100636
C39	H41	1.096643

Solvation input


CPCM Dielectric	-0.07064063688447Eh
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	-1175.60974868315816	Eh
Nuclear Repulsion	1612.16575170696228	Eh
Electronic Energy	-2787.69798384656315	Eh
One Electron Energy	-4840.14546598040670	Eh
Two Electron Energy	2052.44748213384355	Eh
Potential Energy	-2252.80247097842039	Eh
Kinetic Energy	1077.19272229526223	Eh
Virial Ratio	2.09136436252390

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	14.632778966	-14.206910726	0.425868240
y	-5.616866069	5.967563244	0.350697176
z	311.082491049	-307.131139974	3.951351075
μ [Debye]			10.140954618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1175.60974868	Eh
Dispersion correction	-0.10837122	Eh
Final Single Point Energy	-1175.72014025	Eh
CPCM Dielectric	-0.07064064	Eh
Nuclear Repulsion	1612.16575171	Eh
Zero point vibrational energy	0.35558737	Eh


Total enthalpy	-1175.34149327	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0353987	Eh
Rotational entropy	0.01693243	Eh
Translational entropy	0.02103039	Eh
Final entropy	0.07336151	Eh
Final Gibbs free energy	-1175.41485478	Eh

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