LLT_TSEF20

Title:	LLT_TSEF20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484927
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
LLT_TSEF20
Au	-0.142212	-3.270540	-0.007089
C	-1.694615	-1.153457	0.817369
C	-1.314908	-1.556236	-0.325106
C	-2.529048	0.856739	-0.275666
C	-3.171734	0.401285	0.830670
H	-3.989611	-0.304006	0.730086
C	-1.548108	-0.946979	-1.658886
H	-1.802583	-1.699225	-2.418326
H	-0.609657	-0.466847	-1.978970
C	-2.691245	0.112363	-1.552373
P	1.156399	-5.151131	0.236993
C	2.228544	-5.104335	1.702316
C	0.185293	-6.677645	0.398086
H	-1.642841	-1.200914	1.891509
C	2.272110	-5.436280	-1.167569
H	2.949308	-4.576225	-1.279542
H	2.863821	-6.349679	-1.000008
H	1.681578	-5.546413	-2.089399
H	2.901432	-4.236166	1.637728
H	2.825754	-6.027602	1.762366
H	1.610115	-5.008732	2.607331
H	-0.468268	-6.606366	1.280333
H	0.857374	-7.542910	0.508582
H	-0.439756	-6.811117	-0.497597
H	-3.047690	0.882012	1.795496
H	-2.634368	0.766475	-2.431967
H	-3.658247	-0.406795	-1.557566
C	-1.524717	1.950447	-0.194008
C	-0.732895	2.111210	0.948858
C	-1.354942	2.835665	-1.262556
C	0.205203	3.136108	1.035531
H	-0.827493	1.416566	1.783748
C	-0.420414	3.868610	-1.198432
H	-1.972238	2.744248	-2.156460
C	0.354779	4.007580	-0.046470
C	1.036241	3.258729	2.302598
C	-0.281741	4.801185	-2.391287
N	1.358728	5.091517	0.028456
F	1.036814	2.108650	2.988026
F	0.562293	4.205501	3.118783
F	2.313842	3.558395	2.025358
F	-1.384148	4.774530	-3.149602
F	0.746896	4.458162	-3.173904
F	-0.094806	6.071248	-2.002886
O	1.213434	5.914339	0.902072
O	2.249016	5.070586	-0.789232

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	2.298388
Au1	C3	2.101235
C2	H14	1.076434
C2	C3	1.269511
C3	C7	1.484771
C4	C5	1.358110
C4	C28	1.487127
C4	C10	1.486736
C5	H25	1.085069
C5	H6	1.084654
C7	H8	1.098809
C7	H9	1.101667
C7	C10	1.562150
C10	H27	1.097563
C10	H26	1.097626
P11	C13	1.816382
P11	C15	1.816292
P11	C12	1.816275
C12	H19	1.100303
C12	H20	1.101221
C12	H21	1.100294
C13	H23	1.101175
C13	H24	1.100340
C13	H22	1.100265
C15	H16	1.100377
C15	H17	1.101134
C15	H18	1.100285
C28	C29	1.399632
C28	C30	1.397938
C29	H32	1.090193
C29	C31	1.392105
C30	C33	1.394428
C30	H34	1.090172
C31	C36	1.520236
C31	C35	1.397341
C33	C37	1.520470
C33	C35	1.395440
C35	N38	1.479340
C36	F39	1.338840
C36	F41	1.341240
C36	F40	1.336848
C37	F42	1.338302
C37	F43	1.337254
C37	F44	1.341216
N38	O45	1.208864
N38	O46	1.208993

Solvation input


CPCM Dielectric	-0.09237957018202Eh
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	-1939.08284767406326	Eh
Nuclear Repulsion	3147.08708324384452	Eh
Electronic Energy	-5086.07490188319025	Eh
One Electron Energy	-8954.76325384722622	Eh
Two Electron Energy	3868.68835196403643	Eh
Potential Energy	-3775.22373848290226	Eh
Kinetic Energy	1836.14089080883923	Eh
Virial Ratio	2.05606430169957

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	13.559852143	-16.208273134	-2.648420991
y	412.411688523	-419.582756397	-7.171067874
z	-5.192808732	5.326662269	0.133853537
μ [Debye]			19.433747920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1939.08284767	Eh
Dispersion correction	-0.12677561	Eh
Final Single Point Energy	-1939.21155253	Eh
CPCM Dielectric	-0.09237957	Eh
Nuclear Repulsion	3147.08708324	Eh
Zero point vibrational energy	0.33182663	Eh


Total enthalpy	-1938.8513126	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04922598	Eh
Rotational entropy	0.01788378	Eh
Translational entropy	0.02143288	Eh
Final entropy	0.08854264	Eh
Final Gibbs free energy	-1938.9335645	Eh

Report data

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