TSCD17

Title:	TSCD17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396102
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
TSCD17
Au	0.255477	-2.732964	0.162619
C	1.280725	-0.906501	0.096598
C	1.093832	-0.256018	-0.985166
C	1.166706	2.158218	-1.342292
C	2.366329	1.519207	-1.225166
H	3.103715	1.805825	-0.471934
C	0.459682	0.028831	-2.294798
H	-0.444560	-0.589676	-2.397201
H	1.151213	-0.253890	-3.102480
C	0.157044	1.531823	-2.284852
P	-0.830325	-4.779057	0.328009
C	-2.616744	-4.680910	0.006736
C	-0.199018	-6.021983	-0.838808
H	1.917176	-0.623827	0.939788
C	-0.678164	-5.541422	1.971091
H	-1.095845	-4.866197	2.731772
H	-1.219993	-6.498824	1.996344
H	0.382978	-5.717384	2.199491
H	-3.084005	-3.995611	0.728656
H	-3.075692	-5.676778	0.099626
H	-2.788141	-4.294262	-1.008293
H	-0.323734	-5.657933	-1.868829
H	-0.744749	-6.970051	-0.719163
H	0.871165	-6.192390	-0.652280
H	2.741479	0.858241	-2.010064
H	0.198265	1.975833	-3.291336
H	-0.855935	1.697008	-1.895268
C	0.779819	3.316358	-0.515382
C	-0.353365	4.084697	-0.867315
C	1.513517	3.695348	0.610947
C	-0.726887	5.199516	-0.131269
H	-0.937323	3.814389	-1.746592
C	1.135193	4.800573	1.374651
H	2.387492	3.123166	0.926759
C	0.025539	5.565218	1.018478
H	1.721129	5.061712	2.256719
O	-0.409842	6.644692	1.680187
C	0.288494	7.068948	2.831391
H	0.276325	6.297809	3.619657
H	1.332754	7.334707	2.596966
H	-0.231615	7.961789	3.199513
O	-1.776448	5.991518	-0.415354
C	-2.567796	5.689365	-1.541091
H	-3.048211	4.700149	-1.449093
H	-3.348610	6.458417	-1.590554
H	-1.979580	5.720267	-2.474187

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	2.095581
Au1	P11	2.322244
C2	C3	1.276037
C2	H14	1.093592
C3	C7	1.482707
C4	C28	1.474703
C4	C5	1.364239
C4	C10	1.516643
C5	H6	1.092358
C5	H25	1.092556
C7	H9	1.100226
C7	C10	1.533191
C7	H8	1.100314
C10	H26	1.100842
C10	H27	1.097811
P11	C15	1.817711
P11	C12	1.817730
P11	C13	1.817932
C12	H20	1.100461
C12	H21	1.099617
C12	H19	1.099607
C13	H23	1.100441
C13	H22	1.099559
C13	H24	1.099601
C15	H16	1.099555
C15	H17	1.100379
C15	H18	1.099614
C28	C30	1.396626
C28	C29	1.413615
C29	C31	1.387121
C29	H32	1.089588
C30	C33	1.395670
C30	H34	1.091312
C31	C35	1.421900
C31	O42	1.345195
C33	C35	1.393870
C33	H36	1.090669
C35	O37	1.338910
O37	C38	1.411714
C38	H40	1.102752
C38	H39	1.102799
C38	H41	1.096901
O42	C43	1.408834
C43	H44	1.103545
C43	H46	1.103459
C43	H45	1.097068

Solvation input


CPCM Dielectric	-0.07692873243276Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1289.29654452112959	Eh
Nuclear Repulsion	1882.97667149433096	Eh
Electronic Energy	-3172.19223228161127	Eh
One Electron Energy	-5534.84610073155363	Eh
Two Electron Energy	2362.65386844994237	Eh
Potential Energy	-2478.40236511556486	Eh
Kinetic Energy	1189.10582059443550	Eh
Virial Ratio	2.08425719746003
Dispersion correction	-0.019647987	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1289.29654452	Eh
Final Single Point Energy	-1289.34586725
CPCM Dielectric	-0.07692873	Eh
Nuclear Repulsion	1882.97667149	Eh
Zero point vibrational energy	0.38281302	Eh
Dispersion correction	-0.019647987	Eh


Total enthalpy	-1288.90932598	Eh
Final Gibbs free energy	-1288.98256099	Eh

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