TSCD7

Title:	TSCD7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396088
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
TSCD7
Au	0.328601	-2.049723	0.015326
C	1.050967	-0.164085	-0.536832
C	0.410080	0.376383	-1.501861
C	0.126713	2.678996	-1.899723
C	1.332365	2.182777	-2.298947
H	2.272639	2.545635	-1.877076
C	-0.707294	0.487823	-2.474181
H	-1.517673	-0.194639	-2.177452
H	-0.358822	0.180330	-3.471431
C	-1.108666	1.968991	-2.423194
P	-0.421617	-4.133495	0.715647
C	-2.233950	-4.261086	0.784927
C	0.112677	-5.499846	-0.357872
H	1.912049	0.255184	-0.008333
C	0.153122	-4.578877	2.381432
H	-0.202281	-3.832440	3.106464
H	-0.230078	-5.571143	2.663404
H	1.252393	-4.594244	2.401702
H	-2.630756	-3.508132	1.481114
H	-2.532057	-5.264106	1.125758
H	-2.656226	-4.076752	-0.213515
H	-0.269039	-5.340159	-1.376702
H	-0.269377	-6.457065	0.028031
H	1.211088	-5.534491	-0.394035
H	1.426614	1.562916	-3.194031
H	-1.426669	2.355055	-3.403224
H	-1.942590	2.107861	-1.723876
C	-0.008400	3.750001	-0.890730
C	-1.187960	4.505158	-0.819046
C	1.028068	4.052202	0.011306
C	-1.316692	5.536845	0.105435
H	-2.013847	4.302797	-1.504810
C	0.887602	5.066985	0.945960
H	1.952713	3.470835	0.001281
C	-0.287558	5.836400	1.008639
H	-2.240431	6.121512	0.131320
H	1.708483	5.259814	1.640540
C	-0.483478	6.932392	1.980864
C	0.393407	7.354389	2.897511
H	-1.457361	7.431443	1.917005
H	0.139913	8.179804	3.568470
H	1.385017	6.907845	3.020508

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	2.093400
Au1	P11	2.322796
C2	C3	1.278328
C2	H14	1.093874
C3	C7	1.485379
C4	C28	1.477624
C4	C5	1.363528
C4	C10	1.517989
C5	H6	1.092592
C5	H25	1.092834
C7	C10	1.535434
C7	H9	1.100224
C7	H8	1.100235
C10	H26	1.100286
C10	H27	1.097160
P11	C12	1.818139
P11	C13	1.817919
P11	C15	1.817561
C12	H19	1.099578
C12	H20	1.100492
C12	H21	1.099628
C13	H24	1.099552
C13	H22	1.099646
C13	H23	1.100525
C15	H16	1.099614
C15	H18	1.099565
C15	H17	1.100428
C28	C30	1.406862
C28	C29	1.402413
C29	C31	1.391264
C29	H32	1.092388
C30	C33	1.386756
C30	H34	1.092271
C31	H36	1.093526
C31	C35	1.401652
C33	H37	1.092461
C33	C35	1.406033
C35	C38	1.478108
C38	H40	1.096165
C38	C39	1.336881
C39	H42	1.094450
C39	H41	1.093506

Solvation input


CPCM Dielectric	-0.07080891516794Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1137.83104378935059	Eh
Nuclear Repulsion	1558.39260746257287	Eh
Electronic Energy	-2696.14623609829778	Eh
One Electron Energy	-4680.03257737959575	Eh
Two Electron Energy	1983.88634128129797	Eh
Potential Energy	-2176.40878080987386	Eh
Kinetic Energy	1038.57773702052327	Eh
Virial Ratio	2.09556656495793
Dispersion correction	-0.017853357	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.83104379	Eh
Final Single Point Energy	-1137.85241058
CPCM Dielectric	-0.07080892	Eh
Nuclear Repulsion	1558.39260746	Eh
Zero point vibrational energy	0.35044219	Eh
Dispersion correction	-0.017853357	Eh


Total enthalpy	-1137.47646636	Eh
Final Gibbs free energy	-1137.54980055	Eh

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