TSCD18

Title:	TSCD18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396101
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H26AuNP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
TSCD18
Au	0.348417	-2.569037	-0.046703
C	0.875183	-0.684706	-0.806797
C	-0.099939	-0.105979	-1.385674
C	-0.540222	2.338247	-1.680534
C	0.440236	1.793733	-2.461594
H	1.460343	2.186471	-2.450292
C	-1.500028	0.086043	-1.823148
H	-2.145409	-0.597176	-1.250452
H	-1.585115	-0.188356	-2.885385
C	-1.834732	1.560366	-1.575208
P	-0.131071	-4.668101	0.820371
C	-1.837606	-4.831853	1.424710
C	0.081985	-6.008584	-0.388826
H	1.905095	-0.335750	-0.696254
C	0.920978	-5.120826	2.231660
H	0.787496	-4.387568	3.040169
H	0.651053	-6.122225	2.599288
H	1.976348	-5.118325	1.923009
H	-2.021798	-4.089093	2.214352
H	-2.001814	-5.842131	1.828982
H	-2.541682	-4.650815	0.599727
H	-0.590446	-5.844199	-1.243103
H	-0.148360	-6.979501	0.075193
H	1.119525	-6.016272	-0.752848
H	0.215420	1.097017	-3.273278
H	-2.588002	1.941064	-2.282630
H	-2.259959	1.674549	-0.570380
C	-0.340732	3.561006	-0.896020
C	-1.091970	3.858591	0.257633
C	0.621484	4.516279	-1.284315
C	-0.891919	5.017385	0.988483
H	-1.847977	3.157780	0.618001
C	0.833388	5.682621	-0.573450
H	1.207732	4.351699	-2.191977
C	0.081003	5.973328	0.596210
H	-1.499196	5.182511	1.878393
H	1.582448	6.386337	-0.936296
N	0.280329	7.119902	1.303909
C	-0.509223	7.393467	2.487194
C	1.280702	8.076106	0.875644
H	-0.198519	8.355417	2.910482
H	-1.587028	7.456192	2.258975
H	-0.368327	6.622298	3.263800
H	1.282150	8.929441	1.563577
H	2.294401	7.640177	0.875974
H	1.075121	8.461430	-0.137579

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	2.099030
Au1	P11	2.321163
C2	C3	1.273140
C2	H14	1.093027
C3	C7	1.479360
C4	C28	1.466424
C4	C10	1.513918
C4	C5	1.366692
C5	H6	1.093156
C5	H25	1.093063
C7	H9	1.100401
C7	C10	1.532034
C7	H8	1.100584
C10	H27	1.097057
C10	H26	1.101269
P11	C12	1.817774
P11	C13	1.817813
P11	C15	1.817554
C12	H20	1.100483
C12	H19	1.099615
C12	H21	1.099588
C13	H24	1.099573
C13	H23	1.100478
C13	H22	1.099534
C15	H16	1.099623
C15	H18	1.099581
C15	H17	1.100368
C28	C29	1.408485
C28	C30	1.410383
C29	C31	1.384545
C29	H32	1.092038
C30	C33	1.382239
C30	H34	1.092988
C31	H36	1.089950
C31	C35	1.419254
C33	C35	1.420809
C33	H37	1.089938
C35	N38	1.362058
N38	C40	1.448614
N38	C39	1.448583
C39	H41	1.095928
C39	H43	1.103481
C39	H42	1.103486
C40	H44	1.096100
C40	H45	1.103458
C40	H46	1.103340

Solvation input


CPCM Dielectric	-0.06656035689840Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1194.35961032084651	Eh
Nuclear Repulsion	1707.29396173881219	Eh
Electronic Energy	-2901.57965572175044	Eh
One Electron Energy	-5053.50504214485773	Eh
Two Electron Energy	2151.92538642310728	Eh
Potential Energy	-2288.80771288234200	Eh
Kinetic Energy	1094.44810256149549	Eh
Virial Ratio	2.09128939739172
Dispersion correction	-0.019375843	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1194.35961032	Eh
Final Single Point Energy	-1194.37920155
CPCM Dielectric	-0.06656036	Eh
Nuclear Repulsion	1707.29396174	Eh
Zero point vibrational energy	0.39035042	Eh
Dispersion correction	-0.019375843	Eh


Total enthalpy	-1193.96313879	Eh
Final Gibbs free energy	-1194.04184573	Eh

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