SP_TSEF11

Title:	SP_TSEF11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485019
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_TSEF11
Au	-0.040660	-1.590676	0.226496
C	1.207797	0.742359	0.841917
C	0.028951	0.345601	1.061333
C	0.417448	2.976451	1.628553
C	1.716280	2.652671	1.843689
H	2.004457	2.121990	2.743919
C	-1.127740	1.036853	1.680107
H	-1.675374	0.384339	2.360704
H	-1.814352	1.325596	0.879759
C	-0.625343	2.300886	2.446219
P	-0.250664	-3.697388	-0.649079
C	0.247688	-3.810675	-2.383993
C	0.736361	-4.942583	0.214863
H	2.182192	0.664482	0.395365
C	-1.949570	-4.315297	-0.599001
H	-2.597599	-3.644394	-1.165757
H	-1.993781	-5.317528	-1.031532
H	-2.294268	-4.349192	0.436054
H	-0.362807	-3.132350	-2.982688
H	0.115777	-4.834064	-2.743001
H	1.295844	-3.522157	-2.481038
H	1.792416	-4.672605	0.158416
H	0.584764	-5.922186	-0.244592
H	0.436569	-4.980966	1.263623
H	2.512076	3.076849	1.241751
H	-1.487676	2.940281	2.632722
H	-0.203414	1.985130	3.400521
C	-0.000876	3.826028	0.484496
C	-1.107768	4.670430	0.599094
C	0.715670	3.793022	-0.711709
C	-1.471995	5.479824	-0.469332
H	-1.669980	4.719272	1.523174
C	0.333880	4.596944	-1.778228
H	1.562549	3.128628	-0.837106
C	-0.762116	5.448863	-1.661221
H	-2.323408	6.144863	-0.373825
H	-1.054253	6.075663	-2.498321
O	1.067144	4.506419	-2.924103
H	0.705250	5.114917	-3.583534

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	P11	2.291063
Au1	C3	2.109732
C2	H14	1.074672
C2	C3	1.263027
C3	C7	1.482783
C4	C28	1.485141
C4	C5	1.355759
C4	C10	1.487407
C5	H6	1.084012
C5	H25	1.084227
C7	H9	1.093328
C7	H8	1.090362
C7	C10	1.561125
C10	H27	1.090146
C10	H26	1.089600
P11	C15	1.808480
P11	C12	1.808622
P11	C13	1.808625
C12	H20	1.092526
C12	H21	1.091463
C12	H19	1.091451
C13	H22	1.091479
C13	H24	1.091442
C13	H23	1.092567
C15	H18	1.091469
C15	H16	1.091451
C15	H17	1.092476
C28	C30	1.394788
C28	C29	1.396910
C29	H32	1.082770
C29	C31	1.388998
C30	C33	1.389071
C30	H34	1.083673
C31	H36	1.084575
C31	C35	1.387619
C33	O38	1.363415
C33	C35	1.393077
C35	H37	1.085799
O38	H39	0.967516

Solvation input


CPCM Dielectric	-0.07494399214919Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1136.96572195689396	Eh
Nuclear Repulsion	1527.71497628461793	Eh
Electronic Energy	-2664.59992831702948	Eh
One Electron Energy	-4620.96386915945368	Eh
Two Electron Energy	1956.36394084242397	Eh
Potential Energy	-2179.94735342583817	Eh
Kinetic Energy	1042.98163146894422	Eh
Virial Ratio	2.09011097381991

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.378771939	4.153540301	-0.225231638
y	221.649045328	-222.877184238	-1.228138910
z	-29.812634704	29.776102979	-0.036531725
μ [Debye]			3.175100520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.96572196	Eh
Dispersion correction	-0.10658987	Eh
Final Single Point Energy	-1137.07231183	Eh
CPCM Dielectric	-0.07494399	Eh
Nuclear Repulsion	1527.71497628	Eh

Report data

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