LLT_TSEF9

Title:	LLT_TSEF9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484931
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
LLT_TSEF9
Au	-0.140092	-1.794295	0.145043
C	0.928344	0.402437	1.366273
C	-0.266876	0.065685	1.120710
C	0.033287	2.599036	2.033056
C	1.148562	2.153121	2.663656
H	1.062205	1.546564	3.558874
C	-1.535120	0.797985	1.366029
H	-2.323762	0.137501	1.752327
H	-1.886817	1.194899	0.400397
C	-1.270495	1.962649	2.369742
P	-0.126422	-3.824661	-0.930264
C	0.543965	-3.743465	-2.616377
C	0.861171	-5.088344	-0.077607
H	1.992583	0.279212	1.268665
C	-1.785098	-4.543689	-1.104315
H	-2.423838	-3.857583	-1.680402
H	-1.724597	-5.512204	-1.624803
H	-2.228456	-4.690416	-0.108045
H	-0.056669	-3.043689	-3.216481
H	0.518125	-4.741402	-3.081304
H	1.582574	-3.381903	-2.581961
H	1.905460	-4.749751	-0.003500
H	0.822290	-6.037314	-0.634911
H	0.464164	-5.242375	0.936947
H	2.130972	2.546134	2.424046
H	-2.111213	2.665536	2.307069
H	-1.229490	1.551464	3.386800
C	0.107124	3.553536	0.895553
C	-0.945003	4.449788	0.653568
C	1.227137	3.572647	0.046979
C	-0.878804	5.356530	-0.400873
H	-1.821627	4.460627	1.303576
C	1.300363	4.467092	-1.014362
H	2.046029	2.867557	0.204158
C	0.244562	5.364098	-1.238250
H	-1.697409	6.058129	-0.576431
H	2.170555	4.470797	-1.674696
C	0.313953	6.295902	-2.339857
N	0.369088	7.042483	-3.222849

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	2.297577
Au1	C3	2.104169
C2	H14	1.075786
C2	C3	1.265802
C3	C7	1.484886
C4	C28	1.486753
C4	C10	1.489360
C4	C5	1.356589
C5	H6	1.084797
C5	H25	1.084897
C7	C10	1.560099
C7	H9	1.101670
C7	H8	1.098827
C10	H27	1.097798
C10	H26	1.097627
P11	C15	1.816178
P11	C13	1.816386
P11	C12	1.816312
C12	H20	1.101228
C12	H21	1.100282
C12	H19	1.100260
C13	H22	1.100307
C13	H24	1.100300
C13	H23	1.101201
C15	H17	1.101176
C15	H16	1.100276
C15	H18	1.100295
C28	C30	1.405301
C28	C29	1.403138
C29	H32	1.091374
C29	C31	1.392268
C30	C33	1.389906
C30	H34	1.091990
C31	H36	1.092326
C31	C35	1.401145
C33	H37	1.092378
C33	C35	1.403375
C35	C38	1.444511
C38	N39	1.157626

Solvation input


CPCM Dielectric	-0.08437158516648Eh
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

Total SCF energy

	Value	Units
Total Energy	-1153.29655478696213	Eh
Nuclear Repulsion	1569.06950031862971	Eh
Electronic Energy	-2722.27726783782600	Eh
One Electron Energy	-4720.56744837846782	Eh
Two Electron Energy	1998.29018054064181	Eh
Potential Energy	-2208.47643636976227	Eh
Kinetic Energy	1055.17988158280014	Eh
Virial Ratio	2.09298573154843

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.106374876	-10.059503910	0.046870967
y	244.145428350	-247.682032948	-3.536604598
z	-18.232935210	20.255142292	2.022207081
μ [Debye]			10.355788674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1153.29655479	Eh
Dispersion correction	-0.10924284	Eh
Final Single Point Energy	-1153.40767534	Eh
CPCM Dielectric	-0.08437159	Eh
Nuclear Repulsion	1569.06950032	Eh
Zero point vibrational energy	0.31764845	Eh


Total enthalpy	-1153.07004961	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03424046	Eh
Rotational entropy	0.01687873	Eh
Translational entropy	0.02101484	Eh
Final entropy	0.07213403	Eh
Final Gibbs free energy	-1153.13496727	Eh

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