TSCD22

Title:	TSCD22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396096
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C19H28AuNP
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
TSCD22
Au	0.378217	-3.126818	0.087577
C	1.011506	-1.295835	-0.721314
C	0.118273	-0.758491	-1.451918
C	-0.307717	1.682530	-1.952492
C	0.775551	1.096813	-2.546615
H	1.780486	1.513383	-2.441865
C	-1.212055	-0.599864	-2.077077
H	-1.923085	-1.266470	-1.565751
H	-1.156504	-0.920393	-3.128445
C	-1.589953	0.877131	-1.938245
P	-0.231511	-5.168349	1.008310
C	-0.926623	-5.033426	2.682457
C	-1.491046	-6.048894	0.036988
H	2.021121	-0.938347	-0.503449
C	1.158532	-6.329773	1.159446
H	1.925611	-5.903094	1.821818
H	0.808904	-7.286463	1.575920
H	1.604356	-6.504191	0.169558
H	-0.184710	-4.580316	3.355727
H	-1.200946	-6.029856	3.060506
H	-1.821407	-4.394519	2.661961
H	-2.402671	-5.437194	-0.025608
H	-1.731369	-7.012036	0.512067
H	-1.115091	-6.228394	-0.980623
H	0.667709	0.335281	-3.322922
H	-2.285892	1.206485	-2.725584
H	-2.103576	1.024135	-0.979738
C	-0.240522	2.975140	-1.265016
C	-1.215057	3.393015	-0.335945
C	0.807306	3.884292	-1.528593
C	-1.146990	4.618146	0.303925
H	-2.052287	2.739101	-0.083697
C	0.894826	5.112710	-0.903030
H	1.567826	3.632391	-2.271714
C	-0.083053	5.519828	0.043781
H	-1.921195	4.879834	1.026286
H	1.716875	5.781218	-1.162366
N	-0.006843	6.720716	0.665639
C	1.111206	7.646783	0.513587
C	-1.034749	7.233385	1.566204
H	2.075576	7.124231	0.615841
H	1.095426	8.122925	-0.484650
C	0.881561	8.668579	1.625660
H	-2.038103	7.126047	1.123995
H	-1.031995	6.678080	2.522786
C	-0.640285	8.696034	1.763834
H	1.339670	8.310233	2.561746
H	1.318450	9.649065	1.390132
H	-1.082080	9.313013	0.964740
H	-0.987104	9.095426	2.727170

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	2.321070
Au1	C2	2.099490
C2	H14	1.092971
C2	C3	1.272944
C3	C7	1.478431
C4	C28	1.465599
C4	C10	1.514265
C4	C5	1.367302
C5	H25	1.092801
C5	H6	1.092885
C7	H9	1.100545
C7	C10	1.530881
C7	H8	1.100628
C10	H26	1.101230
C10	H27	1.097340
P11	C15	1.817682
P11	C13	1.818036
P11	C12	1.817733
C12	H20	1.100476
C12	H21	1.099664
C12	H19	1.099562
C13	H22	1.099616
C13	H23	1.100499
C13	H24	1.099588
C15	H16	1.099637
C15	H18	1.099572
C15	H17	1.100430
C28	C29	1.409791
C28	C30	1.412081
C29	C31	1.383840
C29	H32	1.091873
C30	H34	1.092737
C30	C33	1.381304
C31	H36	1.090724
C31	C35	1.418685
C33	H37	1.090836
C33	C35	1.420719
C35	N38	1.354492
N38	C39	1.459710
N38	C40	1.459602
C39	C43	1.527583
C39	H41	1.101602
C39	H42	1.106091
C40	H45	1.106083
C40	H44	1.101721
C40	C46	1.527744
C43	H48	1.098953
C43	H47	1.102058
C43	C46	1.528352
C46	H50	1.099006
C46	H49	1.101997

Solvation input


CPCM Dielectric	-0.06579208862769Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1271.71811840576856	Eh
Nuclear Repulsion	1930.52408118244557	Eh
Electronic Energy	-3202.16638156450517	Eh
One Electron Energy	-5601.49275341832708	Eh
Two Electron Energy	2399.32637185382191	Eh
Potential Energy	-2442.66022039394193	Eh
Kinetic Energy	1170.94210198817314	Eh
Virial Ratio	2.08606404727141
Dispersion correction	-0.021512329	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1271.71811841	Eh
Final Single Point Energy	-1271.74012861
CPCM Dielectric	-0.06579209	Eh
Nuclear Repulsion	1930.52408118	Eh
Zero point vibrational energy	0.42770251	Eh
Dispersion correction	-0.021512329	Eh


Total enthalpy	-1271.28868154	Eh
Final Gibbs free energy	-1271.36224821	Eh

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