TSEF16

Title:	TSEF16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485074
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
TSEF16
Au	-0.062565	-1.835097	0.210791
C	1.177981	0.401821	1.079627
C	-0.027590	0.045577	1.171937
C	0.363543	2.634700	1.932884
C	1.629155	2.267057	2.251837
H	1.814819	1.670767	3.137600
C	-1.218716	0.730560	1.728426
H	-1.839528	0.051640	2.313778
H	-1.823880	1.088293	0.891063
C	-0.756494	1.927264	2.615235
P	-0.255729	-3.878625	-0.806393
C	0.354686	-3.896147	-2.508660
C	0.644969	-5.198242	0.040687
H	2.191418	0.325437	0.731395
C	-1.967146	-4.454831	-0.905282
H	-2.561769	-3.734737	-1.470191
H	-2.003894	-5.427590	-1.401198
H	-2.380071	-4.542698	0.101267
H	-0.201318	-3.167645	-3.101462
H	0.227020	-4.891901	-2.939812
H	1.412424	-3.627205	-2.518629
H	1.707691	-4.951553	0.072053
H	0.504847	-6.143578	-0.488826
H	0.273546	-5.293923	1.062551
H	2.492283	2.703390	1.762213
H	-1.621019	2.568372	2.783985
H	-0.416568	1.538594	3.575342
C	0.061183	3.547338	0.806392
C	-1.116307	4.292226	0.781786
C	0.960702	3.681462	-0.261260
C	-1.387893	5.163847	-0.267048
H	-1.828455	4.223320	1.594096
C	0.688286	4.539616	-1.306495
H	1.871664	3.093048	-0.294322
C	-0.493769	5.293110	-1.314943
H	-2.298432	5.752419	-0.278183
O	-0.769903	6.138468	-2.341412
H	-0.033466	6.115622	-2.969861
O	1.506555	4.715736	-2.388656
H	2.315507	4.197434	-2.278021

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	2.112335
Au1	P11	2.290848
C2	C3	1.260489
C2	H14	1.074316
C3	C7	1.482452
C4	C5	1.355974
C4	C28	1.480984
C4	C10	1.490151
C5	H6	1.083794
C5	H25	1.084024
C7	H9	1.093331
C7	H8	1.090402
C7	C10	1.559545
C10	H27	1.090147
C10	H26	1.089449
P11	C15	1.808519
P11	C13	1.808367
P11	C12	1.808487
C12	H20	1.092573
C12	H21	1.091439
C12	H19	1.091453
C13	H22	1.091429
C13	H24	1.091474
C13	H23	1.092556
C15	H18	1.091498
C15	H16	1.091437
C15	H17	1.092494
C28	C30	1.402499
C28	C29	1.393537
C29	C31	1.390516
C29	H32	1.082474
C30	H34	1.084977
C30	C33	1.379549
C31	C35	1.383564
C31	H36	1.084261
C33	O39	1.368084
C33	C35	1.401813
C35	O37	1.358131
O37	H38	0.968406
O39	H40	0.967099

Solvation input


CPCM Dielectric	-0.07965293250916Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1212.20090761423467	Eh
Nuclear Repulsion	1648.89255676355333	Eh
Electronic Energy	-2861.00837869708539	Eh
One Electron Energy	-4965.62872905733730	Eh
Two Electron Energy	2104.62035036025190	Eh
Potential Energy	-2329.94557144378359	Eh
Kinetic Energy	1117.74466382954870	Eh
Virial Ratio	2.08450610129604

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.814352969	0.363509533	1.177862503
y	252.667799468	-255.456566117	-2.788766649
z	-27.477012898	27.645356415	0.168343516
μ [Debye]			7.706687540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1212.20090761	Eh
Dispersion correction	-0.10897366	Eh
Final Single Point Energy	-1212.31093298	Eh
CPCM Dielectric	-0.07965293	Eh
Nuclear Repulsion	1648.89255676	Eh
Zero point vibrational energy	0.32690352	Eh


Total enthalpy	-1211.96017055	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03561742	Eh
Rotational entropy	0.01686043	Eh
Translational entropy	0.02103646	Eh
Final entropy	0.07351431	Eh
Final Gibbs free energy	-1212.03029672	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License