TSEF20

Title:	TSEF20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485079
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18F6AuNO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
TSEF20
Au	-0.136668	-3.278733	-0.028215
C	-1.723772	-1.169273	0.766341
C	-1.303254	-1.560130	-0.365888
C	-2.519510	0.855110	-0.341556
C	-3.194733	0.386239	0.740331
H	-4.008147	-0.317011	0.606115
C	-1.487119	-0.937957	-1.699449
H	-1.716759	-1.675137	-2.469205
H	-0.546063	-0.456453	-1.978842
C	-2.634811	0.122241	-1.626608
P	1.160467	-5.150960	0.231138
C	2.413508	-4.985145	1.525047
C	0.214151	-6.628989	0.667923
H	-1.706762	-1.226764	1.840463
C	2.075319	-5.593739	-1.264871
H	2.731458	-4.768681	-1.547899
H	2.673360	-6.489869	-1.083562
H	1.373184	-5.782616	-2.078892
H	3.072176	-4.147587	1.288272
H	3.001355	-5.903474	1.593988
H	1.925365	-4.791818	2.481978
H	-0.309923	-6.459821	1.610312
H	0.885812	-7.484352	0.772252
H	-0.520043	-6.834826	-0.113046
H	-3.105065	0.859059	1.711975
H	-2.542660	0.775406	-2.493801
H	-3.592120	-0.396191	-1.670666
C	-1.523298	1.950353	-0.217724
C	-0.772593	2.101190	0.945526
C	-1.326045	2.843727	-1.265405
C	0.156991	3.120667	1.068577
H	-0.892796	1.404008	1.763264
C	-0.406276	3.877235	-1.158507
H	-1.907690	2.757503	-2.172839
C	0.331622	4.003466	0.009650
C	0.951725	3.227521	2.355900
C	-0.241776	4.824309	-2.331788
N	1.328140	5.092302	0.128576
F	0.973376	2.057846	3.014616
F	0.427796	4.139925	3.192276
F	2.232343	3.575420	2.130401
F	-1.333938	4.827079	-3.111724
F	0.797980	4.477562	-3.110626
F	-0.039722	6.093500	-1.932299
O	1.096017	5.963489	0.937405
O	2.300085	5.026919	-0.591516

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	2.292391
Au1	C3	2.104410
C2	C3	1.269467
C2	H14	1.075794
C3	C7	1.483001
C4	C5	1.358766
C4	C28	1.485709
C4	C10	1.483829
C5	H25	1.084293
C5	H6	1.083613
C7	H8	1.090272
C7	H9	1.093386
C7	C10	1.564136
C10	H27	1.089566
C10	H26	1.089560
P11	C13	1.808553
P11	C15	1.808605
P11	C12	1.808814
C12	H19	1.091517
C12	H20	1.092541
C12	H21	1.091502
C13	H23	1.092547
C13	H22	1.091498
C13	H24	1.091477
C15	H16	1.091487
C15	H17	1.092509
C15	H18	1.091466
C28	C29	1.392645
C28	C30	1.390921
C29	H32	1.081299
C29	C31	1.385136
C30	C33	1.387639
C30	H34	1.081287
C31	C36	1.516648
C31	C35	1.389661
C33	C37	1.516772
C33	C35	1.387450
C35	N38	1.480796
C36	F39	1.342578
C36	F41	1.346056
C36	F40	1.344064
C37	F42	1.342060
C37	F43	1.344587
C37	F44	1.345832
N38	O45	1.211219
N38	O46	1.211398

Solvation input


CPCM Dielectric	-0.09355752513409Eh
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
N	1.8900
F	1.7300
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1940.67735809808232	Eh
Nuclear Repulsion	3135.85512509993941	Eh
Electronic Energy	-5076.43617305264797	Eh
One Electron Energy	-8935.25055749438252	Eh
Two Electron Energy	3858.81438444173455	Eh
Potential Energy	-3784.86024194805304	Eh
Kinetic Energy	1844.18288384997072	Eh
Virial Ratio	2.05232370124088

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.474221959	-15.187068797	-2.712846838
y	413.241515516	-420.537221910	-7.295706394
z	-1.589308838	1.555132940	-0.034175898
μ [Debye]			19.784928143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1940.6773581	Eh
Dispersion correction	-0.12708382	Eh
Final Single Point Energy	-1940.8059919	Eh
CPCM Dielectric	-0.09355753	Eh
Nuclear Repulsion	3135.8551251	Eh
Zero point vibrational energy	0.3303539	Eh


Total enthalpy	-1940.4465573	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04994687	Eh
Rotational entropy	0.01788118	Eh
Translational entropy	0.02143288	Eh
Final entropy	0.08926093	Eh
Final Gibbs free energy	-1940.52681779	Eh

Report data

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