E24

Title:	E24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484874
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

44
E24
C	-3.441859	0.282649	-0.858098
H	-3.161511	-0.593463	-0.271607
H	-4.529027	0.261967	-0.971520
C	-2.867147	0.134064	-2.199248
C	-2.501846	0.035426	-3.358428
H	-2.397406	-0.020372	-4.424456
C	-0.885303	2.472377	-0.991573
H	0.190589	2.601198	-0.993711
H	-1.432635	2.928711	-1.809320
C	-1.535786	1.794307	-0.041967
C	-3.029469	1.598687	-0.163981
H	-3.506113	1.613358	0.818016
H	-3.440633	2.428087	-0.740525
Au	-0.587993	-0.280332	-2.220632
P	1.564170	-0.829875	-1.679777
C	2.359621	-1.859743	-2.933278
C	2.649909	0.597998	-1.470851
C	1.661225	-1.766244	-0.138678
H	1.114273	-2.703852	-0.253071
H	2.705662	-1.978080	0.101181
H	1.208053	-1.188859	0.666889
H	1.788109	-2.779935	-3.064420
H	3.377429	-2.101777	-2.618288
H	2.389405	-1.320747	-3.881762
H	2.667622	1.176514	-2.396218
H	3.660513	0.258478	-1.232787
H	2.278239	1.229327	-0.664195
C	-0.813256	1.168194	1.101493
C	-1.398801	0.148447	1.853940
C	0.473053	1.582156	1.450210
C	-0.704143	-0.453948	2.892627
H	-2.404651	-0.182617	1.640700
C	1.159624	0.969868	2.487264
H	0.941940	2.400214	0.920204
C	0.585373	-0.059594	3.217265
H	1.126394	-0.538898	4.024313
C	2.579964	1.378210	2.776376
F	2.820492	2.664897	2.461891
F	3.458995	0.635732	2.060252
F	2.907816	1.217500	4.071623
C	-1.325025	-1.578253	3.680367
F	-1.274408	-1.349498	5.009163
F	-2.616233	-1.783579	3.365115
F	-0.679983	-2.748229	3.469390

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	1.093264
C1	C11	1.543962
C1	C4	1.466647
C1	H2	1.090935
C4	C5	1.219374
C4	Au14	2.316619
C5	H6	1.072584
C5	Au14	2.248803
C7	H9	1.084677
C7	H8	1.083579
C7	C10	1.335911
C10	C28	1.490492
C10	C11	1.511371
C11	H13	1.090579
C11	H12	1.091661
Au14	P15	2.286116
P15	C16	1.806830
P15	C18	1.805877
P15	C17	1.805907
C16	H24	1.091341
C16	H23	1.092581
C16	H22	1.091136
C17	H25	1.091466
C17	H26	1.092368
C17	H27	1.089683
C18	H19	1.091490
C18	H20	1.092362
C18	H21	1.089806
C28	C30	1.395550
C28	C29	1.396038
C29	H32	1.080189
C29	C31	1.387191
C30	H34	1.081656
C30	C33	1.386275
C31	C41	1.506682
C31	C35	1.386995
C33	C35	1.386527
C33	C37	1.505887
C35	H36	1.083403
C37	F39	1.355287
C37	F38	1.346224
C37	F40	1.345726
C41	F42	1.349292
C41	F43	1.344902
C41	F44	1.352566

Solvation input


CPCM Dielectric	-0.08536102276706Eh
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	-1736.12128934917655	Eh
Nuclear Repulsion	2826.78779739765150	Eh
Electronic Energy	-4562.82212048888323	Eh
One Electron Energy	-8039.78102846970432	Eh
Two Electron Energy	3476.95890798082110	Eh
Potential Energy	-3376.31855580341744	Eh
Kinetic Energy	1640.19726645424112	Eh
Virial Ratio	2.05848322324198

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	69.862258633	-70.465693214	-0.603434581
y	38.613739644	-38.478979345	0.134760298
z	294.475036891	-298.469261908	-3.994225017
μ [Debye]			10.273432829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.12128935	Eh
Dispersion correction	-0.12976354	Eh
Final Single Point Energy	-1736.24939232	Eh
CPCM Dielectric	-0.08536102	Eh
Nuclear Repulsion	2826.7877974	Eh
Zero point vibrational energy	0.32865632	Eh


Total enthalpy	-1735.89197256	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04582785	Eh
Rotational entropy	0.0172305	Eh
Translational entropy	0.02132441	Eh
Final entropy	0.08438275	Eh
Final Gibbs free energy	-1735.97635531	Eh

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