TSCD2

Title:	TSCD2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396099
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
TSCD2
Au	0.340992	-2.113205	0.016707
C	1.048254	-0.234679	-0.577099
C	0.343902	0.317948	-1.490804
C	0.057947	2.610877	-1.873219
C	1.223411	2.095681	-2.358794
H	2.196772	2.445210	-2.006046
C	-0.847331	0.433764	-2.371930
H	-1.638799	-0.237879	-2.007686
H	-0.582362	0.118845	-3.392216
C	-1.224363	1.920043	-2.298417
P	-0.392117	-4.190285	0.754961
C	-2.147790	-4.205598	1.227253
C	-0.217437	-5.508325	-0.484754
H	1.952095	0.172229	-0.114468
C	0.505529	-4.783013	2.220219
H	0.384323	-4.062022	3.041638
H	0.117186	-5.762988	2.536066
H	1.576001	-4.874204	1.985918
H	-2.320709	-3.473298	2.029142
H	-2.439900	-5.206736	1.578547
H	-2.765750	-3.930597	0.360201
H	-0.799764	-5.250271	-1.381175
H	-0.581472	-6.463825	-0.077769
H	0.839867	-5.612019	-0.768240
H	1.244018	1.478053	-3.260409
H	-1.607905	2.308793	-3.253694
H	-2.001105	2.075672	-1.539141
C	0.015456	3.689464	-0.862322
C	-1.142389	4.469984	-0.723047
C	1.115354	3.970005	-0.034857
C	-1.199607	5.513902	0.194882
H	-2.015107	4.280195	-1.351525
C	1.063735	4.995855	0.900753
H	2.024755	3.368872	-0.098958
C	-0.094727	5.766178	1.004620
H	-2.100329	6.124180	0.283188
H	1.918375	5.198233	1.549032
Cl	-0.161852	7.056191	2.167642

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	2.093247
Au1	P11	2.323086
C2	H14	1.093860
C2	C3	1.279205
C3	C7	1.486214
C4	C5	1.363641
C4	C28	1.478874
C4	C10	1.517354
C5	H25	1.093068
C5	H6	1.092718
C7	H9	1.100166
C7	C10	1.535116
C7	H8	1.100091
C10	H26	1.100357
C10	H27	1.097291
P11	C12	1.818153
P11	C13	1.817866
P11	C15	1.817712
C12	H21	1.099672
C12	H19	1.099632
C12	H20	1.100460
C13	H23	1.100517
C13	H22	1.099667
C13	H24	1.099549
C15	H18	1.099601
C15	H16	1.099658
C15	H17	1.100418
C28	C30	1.404698
C28	C29	1.403287
C29	H32	1.092081
C29	C31	1.391270
C30	H34	1.092007
C30	C33	1.389388
C31	C35	1.392867
C31	H36	1.091576
C33	C35	1.395070
C33	H37	1.091619
C35	Cl38	1.738177

Solvation input


CPCM Dielectric	-0.07231998874654Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1519.96683926996457	Eh
Nuclear Repulsion	1567.28543223227166	Eh
Electronic Energy	-3087.17259752545260	Eh
One Electron Energy	-5228.96157820010740	Eh
Two Electron Energy	2141.78898067465479	Eh
Potential Energy	-2940.74809738861313	Eh
Kinetic Energy	1420.78125811864857	Eh
Virial Ratio	2.06981059229529
Dispersion correction	-0.016973122	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1519.96683927	Eh
Final Single Point Energy	-1519.98432603
CPCM Dielectric	-0.07231999	Eh
Nuclear Repulsion	1567.28543223	Eh
Zero point vibrational energy	0.30882494	Eh
Dispersion correction	-0.016973122	Eh


Total enthalpy	-1519.65511151	Eh
Final Gibbs free energy	-1519.7249608	Eh

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