TSCD12

Title:	TSCD12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396107
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
TSCD12
Au	0.308876	-2.480161	0.027981
C	1.003395	-0.640175	-0.692912
C	0.183746	-0.056986	-1.479894
C	-0.073342	2.305775	-1.890105
C	0.986868	1.697723	-2.496418
H	2.015578	2.022864	-2.325258
C	-1.120500	0.129480	-2.163308
H	-1.878090	-0.500649	-1.673860
H	-1.035222	-0.202560	-3.208928
C	-1.421490	1.628860	-2.048228
P	-0.379362	-4.530708	0.873836
C	-1.711588	-4.394744	2.103396
C	-1.016742	-5.663053	-0.397806
H	1.996644	-0.290913	-0.397139
C	0.953619	-5.443427	1.707132
H	1.343258	-4.846159	2.544157
H	0.575272	-6.403302	2.089793
H	1.771217	-5.631609	0.996319
H	-1.373907	-3.779647	2.950008
H	-1.995521	-5.393307	2.468614
H	-2.587749	-3.913480	1.645261
H	-1.880160	-5.203285	-0.900090
H	-1.326838	-6.614651	0.059709
H	-0.235051	-5.856072	-1.146752
H	0.851369	1.020528	-3.343386
H	-1.978605	2.015057	-2.915450
H	-2.032976	1.814605	-1.156268
C	0.062960	3.480995	-1.006714
C	-1.068876	4.224526	-0.631269
C	1.314089	3.914319	-0.534983
C	-0.954771	5.357787	0.165733
H	-2.061528	3.930244	-0.978510
C	1.422222	5.035381	0.276916
H	2.221361	3.362617	-0.789560
C	0.293328	5.785483	0.640699
H	-1.861786	5.913015	0.420291
H	2.407661	5.342653	0.637583
C	0.456408	6.987387	1.505449
C	-0.429398	8.199893	1.340090
C	-0.570978	7.344015	2.554844
H	1.497217	7.192726	1.771459
H	-1.212980	8.148889	0.578051
H	0.041547	9.181171	1.443066
H	-0.199250	7.725159	3.509814
H	-1.452608	6.700447	2.633050

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	2.094658
Au1	P11	2.322474
C2	H14	1.093622
C2	C3	1.277214
C3	C7	1.484211
C4	C28	1.476516
C4	C5	1.364327
C4	C10	1.516812
C5	H6	1.092363
C5	H25	1.092844
C7	C10	1.533616
C7	H9	1.100384
C7	H8	1.100257
C10	H26	1.100727
C10	H27	1.097273
P11	C12	1.818002
P11	C13	1.818112
P11	C15	1.817767
C12	H19	1.099602
C12	H21	1.099618
C12	H20	1.100514
C13	H24	1.099644
C13	H23	1.100463
C13	H22	1.099621
C15	H16	1.099617
C15	H18	1.099606
C15	H17	1.100425
C28	C30	1.405569
C28	C29	1.405294
C29	C31	1.390148
C29	H32	1.092033
C30	C33	1.388399
C30	H34	1.091937
C31	H36	1.093505
C31	C35	1.402237
C33	C35	1.403351
C33	H37	1.093429
C35	C38	1.489618
C38	H41	1.093713
C38	C40	1.511269
C38	C39	1.510684
C39	C40	1.492715
C39	H42	1.094215
C39	H43	1.093298
C40	H45	1.094334
C40	H44	1.093353

Solvation input


CPCM Dielectric	-0.06949098016065Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1177.10979681915296	Eh
Nuclear Repulsion	1684.96397757741966	Eh
Electronic Energy	-2861.99522071070396	Eh
One Electron Energy	-4984.56026500994813	Eh
Two Electron Energy	2122.56504429924416	Eh
Potential Energy	-2254.41660190297443	Eh
Kinetic Energy	1077.30680508382125	Eh
Virial Ratio	2.09264119679219
Dispersion correction	-0.018891155	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1177.10979682	Eh
Final Single Point Energy	-1177.12924563
CPCM Dielectric	-0.06949098	Eh
Nuclear Repulsion	1684.96397758	Eh
Zero point vibrational energy	0.37998148	Eh
Dispersion correction	-0.018891155	Eh


Total enthalpy	-1176.72509925	Eh
Final Gibbs free energy	-1176.80162231	Eh

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