G1

Title:	G1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484900
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
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	-0.07005429850887Eh
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	-1101.06216817734025	Eh
Nuclear Repulsion	1508.69520815600663	Eh
Electronic Energy	-2609.67890434921264	Eh
One Electron Energy	-4531.54044912838526	Eh
Two Electron Energy	1921.86154477917285	Eh
Potential Energy	-2107.83796221097418	Eh
Kinetic Energy	1006.77579403363416	Eh
Virial Ratio	2.09365180877656

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	26.104938849	-26.450550197	-0.345611347
y	2.099192398	-1.885462106	0.213730292
z	253.076544150	-254.671582139	-1.595037988
μ [Debye]			4.183767099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.06216818	Eh
Dispersion correction	-0.10645488	Eh
Final Single Point Energy	-1101.16944836	Eh
CPCM Dielectric	-0.0700543	Eh
Nuclear Repulsion	1508.69520816	Eh
Zero point vibrational energy	0.34921538	Eh


Total enthalpy	-1100.79803792	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03354558	Eh
Rotational entropy	0.01667146	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.07119722	Eh
Final Gibbs free energy	-1100.86923514	Eh

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