LLT_TSEF14

Title:	LLT_TSEF14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484924
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
LLT_TSEF14
Au	0.011956	-2.108700	0.147247
C	1.190471	0.080301	1.297181
C	-0.016166	-0.294360	1.211067
C	0.330954	2.204685	2.203406
C	1.544324	1.770454	2.627480
H	1.618216	1.118064	3.491142
C	-1.257005	0.376674	1.674087
H	-1.960488	-0.330627	2.134807
H	-1.758176	0.805133	0.791526
C	-0.887027	1.501605	2.690719
P	-0.088132	-4.096955	-1.000269
C	1.124019	-4.224162	-2.346837
C	0.207724	-5.548381	0.050977
H	2.231250	-0.001465	1.037267
C	-1.704879	-4.383761	-1.776514
H	-1.919393	-3.573207	-2.489018
H	-1.703788	-5.348231	-2.307860
H	-2.486913	-4.393067	-1.002476
H	0.959325	-3.410662	-3.069110
H	1.019538	-5.194562	-2.856910
H	2.140612	-4.134508	-1.935527
H	1.208824	-5.476947	0.501929
H	0.140838	-6.469250	-0.549136
H	-0.542999	-5.579396	0.854879
H	2.463482	2.217122	2.262752
H	-1.750348	2.173155	2.783195
H	-0.686168	1.043569	3.668001
C	0.198093	3.226413	1.131598
C	-0.870106	4.136456	1.157509
C	1.133912	3.296474	0.085627
C	-1.000416	5.107817	0.167932
H	-1.600993	4.106812	1.967706
C	1.010548	4.254878	-0.914867
H	1.959733	2.583464	0.038303
C	-0.057634	5.146447	-0.854136
H	-1.821153	5.825836	0.184116
H	1.725742	4.311549	-1.736254
N	-0.197601	6.164043	-1.914984
O	-1.127878	6.938672	-1.836680
O	0.625457	6.168943	-2.806287

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	2.297818
Au1	C3	2.103410
C2	H14	1.075854
C2	C3	1.266396
C3	C7	1.484707
C4	C5	1.356710
C4	C28	1.486725
C4	C10	1.488379
C5	H6	1.084889
C5	H25	1.085076
C7	H9	1.101664
C7	H8	1.098829
C7	C10	1.560735
C10	H27	1.097826
C10	H26	1.097659
P11	C15	1.816228
P11	C12	1.816243
P11	C13	1.816394
C12	H21	1.100307
C12	H19	1.100266
C12	H20	1.101257
C13	H23	1.101185
C13	H22	1.100301
C13	H24	1.100366
C15	H17	1.101150
C15	H16	1.100307
C15	H18	1.100363
C28	C30	1.405248
C28	C29	1.403531
C29	H32	1.091556
C29	C31	1.392762
C30	C33	1.390951
C30	H34	1.092064
C31	H36	1.090606
C31	C35	1.391026
C33	H37	1.090592
C33	C35	1.392694
C35	N38	1.476649
N38	O39	1.213094
N38	O40	1.213206

Solvation input


CPCM Dielectric	-0.08205903979523Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1265.47334168566545	Eh
Nuclear Repulsion	1743.63098777988625	Eh
Electronic Energy	-3009.01692303954997	Eh
One Electron Energy	-5223.69812113713488	Eh
Two Electron Energy	2214.68119809758491	Eh
Potential Energy	-2432.31785729731519	Eh
Kinetic Energy	1166.84451561164974	Eh
Virial Ratio	2.08452610845269

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.600155844	3.080711042	0.480555199
y	283.343114607	-287.483854222	-4.140739615
z	-17.275792398	19.210106158	1.934313761
μ [Debye]			11.680724115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1265.47334169	Eh
Dispersion correction	-0.11035211	Eh
Final Single Point Energy	-1265.58534769	Eh
CPCM Dielectric	-0.08205904	Eh
Nuclear Repulsion	1743.63098778	Eh
Zero point vibrational energy	0.32168039	Eh


Total enthalpy	-1265.24302129	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03640401	Eh
Rotational entropy	0.01707518	Eh
Translational entropy	0.02107582	Eh
Final entropy	0.07455501	Eh
Final Gibbs free energy	-1265.309001	Eh

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