SP_G1

Title:	SP_G1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484992
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
SP_G1
C	-2.018953	-1.127830	0.515462
H	-1.866939	-2.072008	-0.008888
H	-2.995700	-0.753795	0.174031
C	-1.010958	-0.110602	0.100348
C	-0.690579	0.719908	1.178431
H	0.170404	1.372606	1.191102
C	-1.913066	1.227743	2.027134
H	-1.679139	2.176568	2.492736
H	-2.881423	1.158897	1.547373
C	-1.260084	0.032257	2.510269
C	-1.910230	-1.261020	2.041823
H	-1.272868	-2.109215	2.295133
H	-2.877099	-1.403291	2.529045
Au	-0.180290	-0.005222	-1.754299
P	0.760456	0.117269	-3.869791
C	-0.004623	1.375418	-4.922408
C	2.524316	0.522469	-3.851646
C	0.638387	-1.425134	-4.808550
H	-0.412431	-1.696167	-4.926610
H	1.096470	-1.303919	-5.792921
H	1.148996	-2.222197	-4.264885
H	-1.066209	1.152063	-5.043414
H	0.479247	1.388432	-5.901802
H	0.098661	2.354979	-4.451992
H	2.670406	1.487567	-3.363009
H	2.909044	0.568870	-4.873080
H	3.067221	-0.241733	-3.292371
C	-0.390926	0.044065	3.720508
C	0.707003	-0.810396	3.800036
C	-0.663903	0.884537	4.798214
C	1.515715	-0.818422	4.928165
H	0.938474	-1.467706	2.967714
C	0.145454	0.870760	5.926043
H	-1.521149	1.548213	4.760581
C	1.248724	0.021468	6.009122
H	2.370263	-1.486517	4.970019
H	-0.085685	1.529203	6.758111
C	2.125481	0.021601	7.233870
H	2.897761	-0.746674	7.165174
H	2.617706	0.990449	7.358235
H	1.535492	-0.162864	8.135657

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	C11	1.536014
C1	C4	1.491015
C1	H3	1.100233
C1	H2	1.090653
C4	Au14	2.034903
C4	C5	1.398089
C5	C7	1.572472
C5	C10	1.603431
C5	H6	1.080494
C7	H8	1.082486
C7	H9	1.082878
C7	C10	1.445334
C10	C28	1.490052
C10	C11	1.521413
C11	H12	1.090794
C11	H13	1.091999
Au14	P15	2.318472
P15	C17	1.809895
P15	C18	1.809745
P15	C16	1.810052
C16	H24	1.091558
C16	H22	1.091556
C16	H23	1.092480
C17	H25	1.091569
C17	H26	1.092472
C17	H27	1.091576
C18	H20	1.092483
C18	H21	1.091606
C18	H19	1.091611
C28	C30	1.393686
C28	C29	1.393512
C29	C31	1.388076
C29	H32	1.085539
C30	H34	1.084782
C30	C33	1.388253
C31	C35	1.394693
C31	H36	1.085521
C33	C35	1.394777
C33	H37	1.085960
C35	C38	1.506224
C38	H40	1.093809
C38	H41	1.093313
C38	H39	1.091504

Solvation input


CPCM Dielectric	-0.06987049825276Eh
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

Total SCF energy

	Value	Units
Total Energy	-1101.08844422914513	Eh
Nuclear Repulsion	1515.55732213660622	Eh
Electronic Energy	-2616.56757203724737	Eh
One Electron Energy	-4545.16122803654889	Eh
Two Electron Energy	1928.59365599930129	Eh
Potential Energy	-2108.17068254857668	Eh
Kinetic Energy	1007.08223831943144	Eh
Virial Ratio	2.09334511356946

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	26.104938849	-26.458268896	-0.353330047
y	2.099192398	-1.885961435	0.213230964
z	253.076544150	-254.657874053	-1.581329903
μ [Debye]			4.154042848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.08844423	Eh
Dispersion correction	-0.10645488	Eh
Final Single Point Energy	-1101.1948991	Eh
CPCM Dielectric	-0.0698705	Eh
Nuclear Repulsion	1515.55732214	Eh

Report data

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