SP_F5

Title:	SP_F5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484987
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_F5
C	-1.156622	-0.936037	0.873263
H	-0.285416	-1.558138	1.105914
H	-1.820283	-1.552241	0.262317
C	-0.722014	0.292933	0.114202
C	-0.726812	1.474469	0.735518
H	-0.422154	2.386106	0.228648
C	-1.097459	1.700633	2.207351
H	-0.410513	2.419261	2.645939
H	-2.106245	2.130613	2.262640
C	-1.131266	0.402419	2.918883
C	-1.925436	-0.602301	2.183672
H	-2.137863	-1.506503	2.746028
H	-2.869680	-0.132593	1.894792
Au	-0.124468	0.086293	-1.850944
P	0.537430	-0.137888	-4.051502
C	-0.419781	-1.354682	-4.995108
C	0.405524	1.388491	-5.020929
C	2.260865	-0.658618	-4.265220
H	2.410905	-1.625840	-3.781525
H	2.504219	-0.741689	-5.327176
H	2.922348	0.072909	-3.796961
H	-0.323584	-2.335643	-4.525568
H	-0.058471	-1.407603	-6.024908
H	-1.473299	-1.068271	-4.993801
H	-0.631204	1.730807	-5.019631
H	0.730128	1.215794	-6.049853
H	1.029524	2.161480	-4.568015
C	-0.410438	0.125971	4.086040
C	-0.392692	-1.186362	4.646464
C	0.339865	1.136379	4.755887
C	0.325290	-1.472600	5.771215
H	-0.945190	-1.985232	4.172449
C	1.051073	0.862379	5.889769
H	0.346008	2.149530	4.379377
C	1.052498	-0.447470	6.402279
H	0.347133	-2.470404	6.191854
H	1.613972	1.637362	6.398703
O	1.732027	-0.772987	7.497454
H	2.199017	0.002049	7.851672

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	1.095507
C1	C11	1.555515
C1	H3	1.092432
C1	C4	1.508451
C4	C5	1.334947
C4	Au14	2.064355
C5	C7	1.534543
C5	H6	1.086653
C7	H8	1.086591
C7	H9	1.097993
C7	C10	1.480804
C10	C28	1.399383
C10	C11	1.476721
C11	H13	1.093469
C11	H12	1.085795
Au14	P15	2.308857
P15	C18	1.813026
P15	C17	1.813014
P15	C16	1.813073
C16	H22	1.091790
C16	H24	1.091757
C16	H23	1.092627
C17	H27	1.091796
C17	H26	1.092647
C17	H25	1.091782
C18	H19	1.091784
C18	H20	1.092645
C18	H21	1.091768
C28	C29	1.427098
C28	C30	1.425684
C29	H32	1.080804
C29	C31	1.364733
C30	C33	1.366229
C30	H34	1.080867
C31	C35	1.406401
C31	H36	1.083064
C33	H37	1.084651
C33	C35	1.406546
C35	O38	1.329334
O38	H39	0.971715

Solvation input


CPCM Dielectric	-0.07613911737279Eh
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	-1137.00589998607757	Eh
Nuclear Repulsion	1492.51776904598569	Eh
Electronic Energy	-2629.44014345880350	Eh
One Electron Energy	-4551.33863826876768	Eh
Two Electron Energy	1921.89849480996418	Eh
Potential Energy	-2179.95097016884665	Eh
Kinetic Energy	1042.94507018276931	Eh
Virial Ratio	2.09018771217436

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	15.815123800	-15.283302867	0.531820933
y	-10.751759978	11.004573582	0.252813603
z	260.588119551	-256.654770579	3.933348972
μ [Debye]			10.109195074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.00589999	Eh
Dispersion correction	-0.10412976	Eh
Final Single Point Energy	-1137.11002974	Eh
CPCM Dielectric	-0.07613912	Eh
Nuclear Repulsion	1492.51776905	Eh

Report data

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