SP_F13

Title:	SP_F13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484979
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
SP_F13
C	-1.759107	-0.728411	0.493381
H	-1.133402	-1.598154	0.716167
H	-2.517262	-1.055110	-0.221360
C	-0.907211	0.370879	-0.068630
C	-0.670945	1.470370	0.645652
H	-0.004870	2.258656	0.308863
C	-1.282575	1.770770	2.048951
H	-0.578646	2.369420	2.618840
H	-2.215993	2.322789	1.918996
C	-1.538703	0.439639	2.597792
C	-2.516254	-0.313672	1.812916
H	-2.912610	-1.196360	2.306080
H	-3.330492	0.351146	1.522983
Au	-0.095515	0.107365	-1.951147
P	0.807604	-0.184218	-4.054400
C	-0.019933	0.771682	-5.352996
C	2.551660	0.291888	-4.182316
C	0.759084	-1.895366	-4.649430
H	-0.276914	-2.237467	-4.688665
H	1.202364	-1.963021	-5.645745
H	1.313520	-2.535674	-3.960624
H	-1.071187	0.481654	-5.404047
H	0.455245	0.589217	-6.319810
H	0.038610	1.835336	-5.114081
H	2.660160	1.346578	-3.922039
H	2.915682	0.128892	-5.199489
H	3.143389	-0.303731	-3.484514
C	-0.758540	-0.147273	3.643729
C	-0.833918	-1.532802	3.901357
C	0.113394	0.635736	4.426958
C	-0.054995	-2.115313	4.884535
H	-1.492429	-2.160597	3.316492
C	0.875236	0.051004	5.419446
H	0.185528	1.705728	4.278570
C	0.795729	-1.326160	5.645533
H	-0.114609	-3.182152	5.061547
H	1.405455	-1.766180	6.427088
C	1.776921	0.904557	6.237315
O	2.487219	0.478325	7.118214
H	1.759939	1.980369	5.985405

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	1.094346
C1	C11	1.576849
C1	H3	1.091964
C1	C4	1.500007
C4	C5	1.332254
C4	Au14	2.066920
C5	C7	1.559993
C5	H6	1.085577
C7	H8	1.085666
C7	H9	1.092192
C7	C10	1.462442
C10	C28	1.430770
C10	C11	1.462571
C11	H12	1.086023
C11	H13	1.090425
Au14	P15	2.307448
P15	C16	1.812433
P15	C17	1.812394
P15	C18	1.812303
C16	H23	1.092619
C16	H24	1.091727
C16	H22	1.091722
C17	H25	1.091736
C17	H26	1.092575
C17	H27	1.091711
C18	H21	1.091718
C18	H20	1.092574
C18	H19	1.091725
C28	C29	1.411292
C28	C30	1.409546
C29	H32	1.081587
C29	C31	1.382996
C30	H34	1.082638
C30	C33	1.381067
C31	H36	1.083066
C31	C35	1.387664
C33	C35	1.397862
C33	C38	1.486774
C35	H37	1.084533
C38	O39	1.209206
C38	H40	1.105042

Solvation input


CPCM Dielectric	-0.08235950783353Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1175.11608370591875	Eh
Nuclear Repulsion	1597.35008688821085	Eh
Electronic Energy	-2772.37664287009738	Eh
One Electron Energy	-4809.56799814540500	Eh
Two Electron Energy	2037.19135527530761	Eh
Potential Energy	-2256.03316270178948	Eh
Kinetic Energy	1080.91707899587072	Eh
Virial Ratio	2.08714729977026

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	14.185583727	-15.764518774	-1.578935048
y	-17.197487831	16.766752385	-0.430735446
z	265.962913818	-265.417162418	0.545751400
μ [Debye]			4.385182441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1175.11608371	Eh
Dispersion correction	-0.10877659	Eh
Final Single Point Energy	-1175.2248603	Eh
CPCM Dielectric	-0.08235951	Eh
Nuclear Repulsion	1597.35008689	Eh

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