LLT_TSEF21

Title:	LLT_TSEF21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484928
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F2AuNO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
LLT_TSEF21
Au	-0.464947	-2.331589	0.118210
C	0.632747	-0.250183	1.550174
C	-0.556682	-0.544080	1.219072
C	-0.212266	1.901042	2.314376
C	0.853444	1.360836	2.959504
H	0.697667	0.708342	3.811791
C	-1.810742	0.215728	1.455088
H	-2.638092	-0.437842	1.764496
H	-2.105202	0.683435	0.502101
C	-1.557295	1.308550	2.541204
P	-0.476411	-4.278947	-1.103161
C	-1.142753	-4.069488	-2.779739
C	1.174003	-5.004055	-1.326536
H	1.694411	-0.410928	1.475846
C	-1.481195	-5.589559	-0.346730
H	-2.521609	-5.244565	-0.250465
H	-1.452299	-6.496248	-0.970994
H	-1.089535	-5.821614	0.654981
H	-2.177343	-3.699543	-2.720506
H	-1.127748	-5.031723	-3.314985
H	-0.533588	-3.335543	-3.328247
H	1.823019	-4.285667	-1.849350
H	1.102535	-5.930851	-1.917039
H	1.612394	-5.229292	-0.342781
H	1.860979	1.726998	2.792595
H	-2.362256	2.051618	2.474225
H	-1.590079	0.837572	3.532069
C	-0.037039	2.934169	1.257912
C	-1.022153	3.912177	1.072260
C	1.109570	2.934227	0.450431
C	-0.843384	4.889142	0.103180
H	-1.926958	3.951269	1.679733
C	1.257907	3.902264	-0.529017
H	1.893554	2.182649	0.553738
C	0.289443	4.894667	-0.713932
F	-1.781712	5.812187	-0.068142
F	2.348736	3.899898	-1.286020
N	0.458712	5.917157	-1.747370
O	0.851327	5.548892	-2.832864
O	0.194478	7.060320	-1.445914

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	C3	2.101309
Au1	P11	2.298713
C2	H14	1.076334
C2	C3	1.269151
C3	C7	1.485153
C4	C28	1.488009
C4	C5	1.357848
C4	C10	1.487145
C5	H25	1.084924
C5	H6	1.084623
C7	H8	1.098815
C7	C10	1.561455
C7	H9	1.101654
C10	H27	1.097592
C10	H26	1.097542
P11	C12	1.816259
P11	C15	1.816448
P11	C13	1.816465
C12	H20	1.101186
C12	H19	1.100338
C12	H21	1.100281
C13	H24	1.100315
C13	H23	1.101250
C13	H22	1.100290
C15	H17	1.101193
C15	H18	1.100305
C15	H16	1.100340
C28	C30	1.402404
C28	C29	1.400506
C29	C31	1.387636
C29	H32	1.090515
C30	C33	1.385070
C30	H34	1.090950
C31	F36	1.327337
C31	C35	1.396782
C33	C35	1.398921
C33	F37	1.327768
C35	N38	1.463602
N38	O39	1.211636
N38	O40	1.211411

Solvation input


CPCM Dielectric	-0.08753501004537Eh
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
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1463.77426761228708	Eh
Nuclear Repulsion	2062.85924273262981	Eh
Electronic Energy	-3526.54245076045345	Eh
One Electron Energy	-6135.84628652651918	Eh
Two Electron Energy	2609.30383576606573	Eh
Potential Energy	-2827.83065002035801	Eh
Kinetic Energy	1364.05638240807116	Eh
Virial Ratio	2.07310393213232

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	29.028707087	-29.419602304	-0.390895217
y	312.356983486	-317.566904727	-5.209921241
z	-15.064261814	17.487533175	2.423271361
μ [Debye]			14.638709328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1463.77426761	Eh
Dispersion correction	-0.11133662	Eh
Final Single Point Energy	-1463.88748684	Eh
CPCM Dielectric	-0.08753501	Eh
Nuclear Repulsion	2062.85924273	Eh
Zero point vibrational energy	0.30544938	Eh


Total enthalpy	-1463.5588453	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03927396	Eh
Rotational entropy	0.01729345	Eh
Translational entropy	0.02117938	Eh
Final entropy	0.07774679	Eh
Final Gibbs free energy	-1463.63060781	Eh

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