E15

Title:	E15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484864
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F3AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
E15
C	-2.978055	-1.046327	-0.017663
H	-2.176539	-1.622775	0.447535
H	-3.822797	-1.722641	-0.170833
C	-2.542686	-0.587677	-1.343102
C	-2.353198	-0.166815	-2.472619
H	-2.397818	0.159087	-3.493738
C	-2.345332	2.349287	0.635487
H	-1.572940	3.087268	0.821292
H	-3.193401	2.663451	0.036302
C	-2.288718	1.113773	1.130890
C	-3.407102	0.136063	0.867453
H	-3.794606	-0.273925	1.802501
H	-4.229628	0.662751	0.382280
Au	-0.296666	-0.138060	-1.606637
P	1.983627	-0.036483	-1.449472
C	2.752495	-0.539910	-3.006071
C	2.654803	1.602527	-1.102077
C	2.656015	-1.156562	-0.202494
H	2.400579	-2.182294	-0.474776
H	3.742275	-1.048770	-0.161526
H	2.227803	-0.935111	0.774428
H	2.441676	-1.555865	-3.254817
H	3.839844	-0.503820	-2.905443
H	2.437478	0.134845	-3.803765
H	2.340165	2.290247	-1.889146
H	3.745766	1.549532	-1.078793
H	2.288437	1.966870	-0.143545
C	-1.122760	0.649696	1.936595
C	-1.260010	-0.387633	2.860340
C	0.128078	1.252811	1.777514
C	-0.173385	-0.785993	3.613236
H	-2.202689	-0.892866	3.025327
C	1.191151	0.840875	2.550657
H	0.289093	2.037519	1.050656
C	1.063492	-0.182692	3.475676
F	2.401480	1.411016	2.403972
F	2.112817	-0.584683	4.203112
F	-0.299202	-1.781250	4.508129

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	1.468569
C1	H3	1.092909
C1	H2	1.091389
C1	C11	1.538037
C4	C5	1.220180
C4	Au14	2.305691
C5	H6	1.072794
C5	Au14	2.231608
C7	H8	1.084310
C7	C10	1.332338
C7	H9	1.084870
C10	C11	1.508674
C10	C28	1.491303
C11	H13	1.090570
C11	H12	1.092046
Au14	P15	2.287959
P15	C17	1.804859
P15	C18	1.806000
P15	C16	1.807650
C16	H23	1.092592
C16	H22	1.091168
C16	H24	1.091259
C17	H27	1.088923
C17	H26	1.092498
C17	H25	1.091528
C18	H21	1.089396
C18	H20	1.092364
C18	H19	1.091564
C28	C30	1.397730
C28	C29	1.395777
C29	H32	1.082185
C29	C31	1.380687
C30	C33	1.377522
C30	H34	1.081672
C31	F38	1.344321
C31	C35	1.383026
C33	F36	1.345910
C33	C35	1.385513
C35	F37	1.338597

Solvation input


CPCM Dielectric	-0.08089717600552Eh
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	-1359.52318341243495	Eh
Nuclear Repulsion	1972.98357193285642	Eh
Electronic Energy	-3332.42401573259667	Eh
One Electron Energy	-5818.51690471842176	Eh
Two Electron Energy	2486.09288898582508	Eh
Potential Energy	-2624.32479905723903	Eh
Kinetic Energy	1264.80161564480431	Eh
Virial Ratio	2.07489045443648

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	37.955333587	-38.445908997	-0.490575410
y	23.654139281	-23.622304405	0.031834876
z	214.864940915	-217.968860305	-3.103919391
μ [Debye]			7.987878059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.52318341	Eh
Dispersion correction	-0.11127261	Eh
Final Single Point Energy	-1359.63511364	Eh
CPCM Dielectric	-0.08089718	Eh
Nuclear Repulsion	1972.98357193	Eh
Zero point vibrational energy	0.29433613	Eh


Total enthalpy	-1359.31645292	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03720624	Eh
Rotational entropy	0.01659962	Eh
Translational entropy	0.02110237	Eh
Final entropy	0.07490823	Eh
Final Gibbs free energy	-1359.39136115	Eh

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