TSCD23

Title:	TSCD23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374751
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25FAuNP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
TSCD23
Au	0.371368	-2.679684	0.120306
C	1.128843	-0.863677	-0.607401
C	0.361231	-0.323049	-1.468930
C	0.072396	2.064399	-1.961423
C	1.208137	1.489880	-2.457833
H	2.198928	1.853083	-2.172587
C	-0.872271	-0.164370	-2.273085
H	-1.656556	-0.813901	-1.855611
H	-0.676997	-0.499083	-3.302903
C	-1.226712	1.325663	-2.205048
P	-0.390692	-4.691853	0.993194
C	-2.180952	-4.934298	0.789573
C	0.382240	-6.149743	0.231554
H	2.091482	-0.500226	-0.238210
C	-0.083679	-4.859243	2.776908
H	-0.588749	-4.044380	3.315487
H	-0.463447	-5.826042	3.140260
H	0.996437	-4.795114	2.972982
H	-2.721981	-4.121053	1.294681
H	-2.486865	-5.898681	1.222545
H	-2.437402	-4.918169	-0.279575
H	0.176890	-6.153983	-0.848691
H	-0.017597	-7.071011	0.681469
H	1.470621	-6.112195	0.383644
H	1.182597	0.791896	-3.298855
H	-1.720384	1.682073	-3.122453
H	-1.925870	1.505521	-1.379326
C	0.102647	3.274204	-1.131055
C	1.136363	4.217532	-1.264572
C	-0.886582	3.548421	-0.166933
C	1.179477	5.369794	-0.495664
H	1.910204	4.068677	-2.021388
C	-0.823570	4.683203	0.609249
H	-1.705579	2.857072	0.039782
C	0.192503	5.663265	0.475890
H	1.983459	6.085193	-0.670594
F	-1.757512	4.832619	1.569269
N	0.238421	6.794340	1.240578
C	1.449904	7.585858	1.287837
C	-0.955288	7.423064	1.785276
H	1.440991	8.195977	2.201696
H	2.339641	6.941841	1.331313
H	1.551647	8.266682	0.422008
H	-0.851031	8.514390	1.696204
H	-1.849470	7.135733	1.219914
H	-1.115797	7.179609	2.848807

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	C2	2.097905
Au1	P11	2.321959
C2	H14	1.093194
C2	C3	1.274260
C3	C7	1.481004
C4	C28	1.467670
C4	C5	1.366163
C4	C10	1.514188
C5	H25	1.093230
C5	H6	1.093137
C7	C10	1.533120
C7	H8	1.100581
C7	H9	1.100314
C10	H26	1.101078
C10	H27	1.096808
P11	C15	1.817667
P11	C12	1.818041
P11	C13	1.817405
C12	H21	1.099593
C12	H19	1.099643
C12	H20	1.100492
C13	H24	1.099597
C13	H22	1.099598
C13	H23	1.100467
C15	H16	1.099620
C15	H17	1.100431
C15	H18	1.099640
C28	C29	1.405796
C28	C30	1.408297
C29	C31	1.385924
C29	H32	1.092592
C30	C33	1.376285
C30	H34	1.091536
C31	C35	1.415684
C31	H36	1.090313
C33	F37	1.347669
C33	C35	1.417995
C35	N38	1.366084
N38	C39	1.447904
N38	C40	1.454968
C39	H42	1.099218
C39	H41	1.098846
C39	H43	1.106134
C40	H46	1.102784
C40	H44	1.099907
C40	H45	1.096246

Solvation input


CPCM Dielectric	-0.06734125718049Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1293.48115983746948	Eh
Nuclear Repulsion	1857.20382004465228	Eh
Electronic Energy	-3150.61098809639498	Eh
One Electron Energy	-5490.67619552939141	Eh
Two Electron Energy	2340.06520743299643	Eh
Potential Energy	-2486.45156946408451	Eh
Kinetic Energy	1192.97040962661504	Eh
Virial Ratio	2.08425250903106
Dispersion correction	-0.020088505	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1293.48115984	Eh
Final Single Point Energy	-1293.50634369
CPCM Dielectric	-0.06734126	Eh
Nuclear Repulsion	1857.20382004	Eh
Zero point vibrational energy	0.38192895	Eh
Dispersion correction	-0.020088505	Eh


Total enthalpy	-1293.09583135	Eh
Final Gibbs free energy	-1293.17003187	Eh

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