TSEF15

Title:	TSEF15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485073
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F3AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
TSEF15
Au	-0.052078	-2.038423	0.210552
C	1.281483	0.190136	1.066579
C	0.072543	-0.168353	1.174934
C	0.560799	2.389193	1.933762
C	1.820089	1.970644	2.216832
H	2.007168	1.379288	3.105408
C	-1.086968	0.545845	1.762311
H	-1.710631	-0.114194	2.365755
H	-1.704348	0.918073	0.940277
C	-0.574274	1.734822	2.635853
P	-0.311621	-4.068652	-0.820576
C	0.625139	-4.218390	-2.360397
C	0.211630	-5.468915	0.197420
H	2.274538	0.081694	0.668965
C	-2.027944	-4.419727	-1.269728
H	-2.392256	-3.645622	-1.947448
H	-2.092452	-5.393858	-1.760077
H	-2.646463	-4.422458	-0.370425
H	0.302201	-3.444217	-3.058782
H	0.457987	-5.202903	-2.803717
H	1.688793	-4.087189	-2.153711
H	1.268899	-5.362687	0.446885
H	0.057235	-6.403366	-0.347225
H	-0.369881	-5.484491	1.120945
H	2.683373	2.376116	1.701497
H	-1.411655	2.410862	2.805385
H	-0.236862	1.343045	3.595162
C	0.280129	3.322789	0.813578
C	-0.823172	4.174571	0.872172
C	1.117832	3.355877	-0.304056
C	-1.061594	5.050747	-0.167296
H	-1.493401	4.192205	1.721678
C	0.846539	4.233642	-1.330124
H	1.967687	2.692518	-0.402600
C	-0.239124	5.094166	-1.279206
F	-2.111046	5.887356	-0.119732
F	-0.487722	5.940169	-2.283282
F	1.631311	4.267603	-2.419438

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	P11	2.291815
Au1	C3	2.107777
C2	H14	1.075181
C2	C3	1.265619
C3	C7	1.483090
C4	C28	1.484988
C4	C5	1.356880
C4	C10	1.486447
C5	H6	1.083636
C5	H25	1.084083
C7	H9	1.093367
C7	H8	1.090299
C7	C10	1.561921
C10	H27	1.089775
C10	H26	1.089485
P11	C15	1.808523
P11	C13	1.808547
P11	C12	1.808588
C12	H21	1.091464
C12	H19	1.091501
C12	H20	1.092583
C13	H23	1.092554
C13	H22	1.091483
C13	H24	1.091465
C15	H18	1.091476
C15	H16	1.091451
C15	H17	1.092490
C28	C30	1.397121
C28	C29	1.395077
C29	H32	1.082210
C29	C31	1.380226
C30	C33	1.377275
C30	H34	1.082594
C31	F36	1.342954
C31	C35	1.383722
C33	F38	1.342991
C33	C35	1.386275
C35	F37	1.336297

Solvation input


CPCM Dielectric	-0.07892497326254Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1359.49838545240073	Eh
Nuclear Repulsion	1788.49591163498894	Eh
Electronic Energy	-3147.91193878906188	Eh
One Electron Energy	-5451.42577862633425	Eh
Two Electron Energy	2303.51383983727237	Eh
Potential Energy	-2624.25714467750413	Eh
Kinetic Energy	1264.75875922510340	Eh
Virial Ratio	2.07490727028872

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.093256867	0.673040553	0.579783685
y	257.789595307	-261.431035874	-3.641440567
z	-20.618656294	22.132590735	1.513934441
μ [Debye]			10.131619586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.49838545	Eh
Dispersion correction	-0.10578149	Eh
Final Single Point Energy	-1359.60508811	Eh
CPCM Dielectric	-0.07892497	Eh
Nuclear Repulsion	1788.49591163	Eh
Zero point vibrational energy	0.29390349	Eh


Total enthalpy	-1359.28724244	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0359305	Eh
Rotational entropy	0.01703895	Eh
Translational entropy	0.02110237	Eh
Final entropy	0.07407182	Eh
Final Gibbs free energy	-1359.35845227	Eh

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