TSCD0

Title:	TSCD0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396111
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
TSCD0
Au	0.320232	-1.563183	-0.038189
C	0.926753	0.390862	-0.478584
C	0.111146	1.041069	-1.218566
C	-0.213830	3.369199	-1.280474
C	0.878065	2.928928	-1.967997
H	1.888697	3.250001	-1.704189
C	-1.182264	1.253653	-1.918280
H	-1.923227	0.532845	-1.541783
H	-1.051616	1.070447	-2.995203
C	-1.541567	2.714508	-1.612911
P	-0.271176	-3.740094	0.516635
C	-1.913453	-3.872219	1.285404
C	-0.320064	-4.864000	-0.911371
H	1.883567	0.751674	-0.090092
C	0.876173	-4.510066	1.697658
H	0.898222	-3.922307	2.626779
H	0.556561	-5.538196	1.925019
H	1.888469	-4.530586	1.268797
H	-1.940087	-3.270902	2.205666
H	-2.135949	-4.922037	1.529213
H	-2.676619	-3.490682	0.591766
H	-1.050871	-4.495652	-1.645835
H	-0.606957	-5.876392	-0.589185
H	0.670319	-4.900746	-1.387679
H	0.783907	2.416193	-2.928652
H	-2.049457	3.210051	-2.453921
H	-2.208580	2.764682	-0.743080
C	-0.121975	4.326844	-0.156137
C	-1.244974	5.087939	0.205964
C	1.074360	4.508151	0.558174
C	-1.167345	6.019879	1.238810
H	-2.186928	4.969115	-0.334807
C	1.142688	5.423632	1.603436
H	1.957276	3.914137	0.311448
C	0.024152	6.186997	1.943238
H	-2.046480	6.615470	1.496987
H	2.077006	5.541466	2.157856
H	0.082241	6.910061	2.760881

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	2.092871
Au1	P11	2.323044
C2	H14	1.093894
C2	C3	1.278889
C3	C7	1.485833
C4	C28	1.479748
C4	C10	1.517241
C4	C5	1.363364
C5	H25	1.092987
C5	H6	1.092730
C7	H9	1.100180
C7	C10	1.535072
C7	H8	1.100155
C10	H27	1.097283
C10	H26	1.100369
P11	C12	1.818113
P11	C13	1.817899
P11	C15	1.817713
C12	H19	1.099624
C12	H21	1.099603
C12	H20	1.100484
C13	H23	1.100477
C13	H22	1.099635
C13	H24	1.099581
C15	H16	1.099642
C15	H17	1.100407
C15	H18	1.099584
C28	C30	1.405108
C28	C29	1.404105
C29	C31	1.393309
C29	H32	1.092625
C30	C33	1.391167
C30	H34	1.092368
C31	H36	1.092823
C31	C35	1.394207
C33	H37	1.092802
C33	C35	1.396178
C35	H38	1.093040

Solvation input


CPCM Dielectric	-0.06979649399660Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1060.51148384529483	Eh
Nuclear Repulsion	1348.07084739707602	Eh
Electronic Energy	-2408.50605793046907	Eh
One Electron Energy	-4158.03446394817183	Eh
Two Electron Energy	1749.52840601770276	Eh
Potential Energy	-2022.31524219668358	Eh
Kinetic Energy	961.80375835138875	Eh
Virial Ratio	2.10262771863472
Dispersion correction	-0.016169206	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1060.51148385	Eh
Final Single Point Energy	-1060.52888582
CPCM Dielectric	-0.06979649	Eh
Nuclear Repulsion	1348.0708474	Eh
Zero point vibrational energy	0.31732577	Eh
Dispersion correction	-0.016169206	Eh


Total enthalpy	-1060.19105687	Eh
Final Gibbs free energy	-1060.25766355	Eh

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