SP_C11

Title:	SP_C11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396185
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

39
SP_C11
C	-2.646974	-1.042164	1.185466
H	-1.770010	-1.705955	1.226164
H	-3.534856	-1.693560	1.166058
C	-2.638484	-0.296335	-0.081363
C	-2.826987	0.389292	-1.087977
H	-3.232133	0.970821	-1.907861
C	-1.775047	2.178345	2.461645
H	-0.967338	2.909306	2.558537
H	-2.790108	2.571715	2.352394
C	-1.550421	0.857491	2.504527
C	-2.703377	-0.116180	2.412106
H	-2.738033	-0.759542	3.305181
H	-3.647030	0.447569	2.395081
Au	-0.648344	0.013822	-1.182671
P	1.550505	-0.132761	-1.901593
C	1.639258	-0.502576	-3.677014
C	2.519659	1.379930	-1.661216
C	2.471209	-1.457853	-1.070856
H	1.971740	-2.421736	-1.243312
H	3.497615	-1.500324	-1.465001
H	2.503276	-1.263523	0.010604
H	1.124248	-1.451151	-3.885632
H	2.691369	-0.580498	-3.989554
H	1.149419	0.301221	-4.245211
H	2.003309	2.232161	-2.125202
H	3.510521	1.258260	-2.124749
H	2.647860	1.568539	-0.585320
C	-0.167720	0.302726	2.626397
C	0.069850	-0.914544	3.285539
C	0.920786	0.995636	2.080155
C	1.368594	-1.405060	3.406115
H	-0.756770	-1.476436	3.725159
C	2.221424	0.503840	2.213762
H	0.773021	1.932436	1.537621
C	2.450659	-0.706832	2.875269
H	1.543767	-2.350293	3.926451
H	3.469439	-1.095161	2.968175
O	3.221457	1.229795	1.664042
H	4.068574	0.780770	1.796101

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H2	1.100609
C1	C4	1.470098
C1	H3	1.101375
C1	C11	1.537945
C4	Au14	2.295590
C4	C5	1.232432
C5	H6	1.083757
C5	Au14	2.212788
C7	H9	1.094086
C7	C10	1.340504
C7	H8	1.093657
C10	C28	1.494817
C10	C11	1.511914
C11	H12	1.101226
C11	H13	1.099356
Au14	P15	2.318032
P15	C16	1.815698
P15	C17	1.812533
P15	C18	1.814852
C16	H22	1.099341
C16	H24	1.099491
C16	H23	1.100314
C17	H27	1.099800
C17	H25	1.099181
C17	H26	1.100670
C18	H21	1.099249
C18	H19	1.099218
C18	H20	1.100301
C28	C30	1.401196
C28	C29	1.404512
C29	H32	1.091920
C29	C31	1.393514
C30	H34	1.092599
C30	C33	1.396916
C31	C35	1.392905
C31	H36	1.093115
C33	O38	1.352505
C33	C35	1.398523
C35	H37	1.094232
O38	H39	0.967817

Solvation input


CPCM Dielectric	-0.07758582049891Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1136.53871415372669	Eh
Nuclear Repulsion	1657.20112270177628	Eh
Electronic Energy	-2793.65805940479640	Eh
One Electron Energy	-4879.20863468166863	Eh
Two Electron Energy	2085.55057527687222	Eh
Potential Energy	-2178.57709911700113	Eh
Kinetic Energy	1042.03838496327421	Eh
Virial Ratio	2.09068795406590
Dispersion correction	-0.023286772	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.53871415	Eh
Final Single Point Energy	-1136.56200093
CPCM Dielectric	-0.07758582	Eh
Nuclear Repulsion	1657.2011227	Eh
Dispersion correction	-0.023286772	Eh

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