TSCD8

Title:	TSCD8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374736
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
TSCD8
Au	0.343590	-1.999589	0.021543
C	1.052077	-0.118829	-0.563101
C	0.347949	0.441742	-1.472601
C	0.054895	2.734946	-1.839412
C	1.221581	2.222571	-2.326263
H	2.194274	2.570653	-1.970356
C	-0.845512	0.559467	-2.351012
H	-1.634778	-0.115938	-1.989059
H	-0.581462	0.250606	-3.373415
C	-1.225787	2.044349	-2.269135
P	-0.394876	-4.076939	0.753802
C	-2.156922	-4.093963	1.201961
C	-0.200940	-5.397599	-0.480250
H	1.956553	0.283261	-0.097625
C	0.483031	-4.664954	2.232875
H	0.349840	-3.941896	3.050616
H	0.091327	-5.644498	2.545890
H	1.556727	-4.755671	2.013637
H	-2.341344	-3.360856	2.000542
H	-2.452565	-5.094984	1.550617
H	-2.763480	-3.820742	0.326330
H	-0.771860	-5.142973	-1.384942
H	-0.568204	-6.352911	-0.075737
H	0.860272	-5.499654	-0.749364
H	1.243569	1.612006	-3.232686
H	-1.609201	2.437917	-3.222508
H	-2.003339	2.194473	-1.509630
C	0.010780	3.809368	-0.823922
C	-1.150164	4.585200	-0.679732
C	1.111497	4.089579	0.003171
C	-1.206857	5.621040	0.245035
H	-2.021634	4.394492	-1.309608
C	1.053268	5.108860	0.943044
H	2.023145	3.492950	-0.067679
C	-0.106488	5.891012	1.071735
H	-2.112978	6.224064	0.333598
H	1.911924	5.305698	1.588445
C	-0.165491	6.950623	2.044693
C	-0.211038	7.838601	2.867310
H	-0.255439	8.630859	3.598023

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	2.093089
Au1	P11	2.323127
C2	H14	1.093810
C2	C3	1.279541
C3	C7	1.486544
C4	C5	1.364078
C4	C28	1.479036
C4	C10	1.517146
C5	H25	1.093104
C5	H6	1.092686
C7	C10	1.534988
C7	H9	1.100193
C7	H8	1.100056
C10	H26	1.100374
C10	H27	1.097257
P11	C12	1.818225
P11	C13	1.817866
P11	C15	1.817729
C12	H21	1.099678
C12	H19	1.099631
C12	H20	1.100458
C13	H23	1.100516
C13	H22	1.099660
C13	H24	1.099549
C15	H18	1.099599
C15	H16	1.099660
C15	H17	1.100417
C28	C30	1.405055
C28	C29	1.403744
C29	C31	1.389738
C29	H32	1.092050
C30	H34	1.091828
C30	C33	1.387691
C31	H36	1.092033
C31	C35	1.402544
C33	C35	1.404762
C33	H37	1.092052
C35	C38	1.439758
C38	C39	1.211313
C39	H40	1.078696

Solvation input


CPCM Dielectric	-0.07451617130122Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1136.57133472037322	Eh
Nuclear Repulsion	1522.06159251570421	Eh
Electronic Energy	-2658.55260052885069	Eh
One Electron Energy	-4605.76971285474974	Eh
Two Electron Energy	1947.21711232589905	Eh
Potential Energy	-2173.98099365268627	Eh
Kinetic Energy	1037.40965893231305	Eh
Virial Ratio	2.09558584203864
Dispersion correction	-0.017165864	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.57133472	Eh
Final Single Point Energy	-1136.59504228
CPCM Dielectric	-0.07451617	Eh
Nuclear Repulsion	1522.06159252	Eh
Zero point vibrational energy	0.32658026	Eh
Dispersion correction	-0.017165864	Eh


Total enthalpy	-1136.24308464	Eh
Final Gibbs free energy	-1136.30975492	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License