SP_TSCD12

Title:	SP_TSCD12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396133
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

45
SP_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	-0.07100321006655Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1177.98356144112313	Eh
Nuclear Repulsion	1676.75838863441595	Eh
Electronic Energy	-2854.66186795385420	Eh
One Electron Energy	-4970.40495665997514	Eh
Two Electron Energy	2115.74308870612094	Eh
Potential Energy	-2261.01178341695822	Eh
Kinetic Energy	1083.02822197583509	Eh
Virial Ratio	2.08767577569868
Dispersion correction	-0.018891155	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1177.98356144	Eh
Final Single Point Energy	-1178.0024526
CPCM Dielectric	-0.07100321	Eh
Nuclear Repulsion	1676.75838863	Eh
Dispersion correction	-0.018891155	Eh

Report data

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