G10

Title:	G10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484901
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
G10
C	-1.872715	-1.215809	0.598164
H	-1.764025	-2.143873	0.035443
H	-2.861906	-0.819301	0.324826
C	-0.876476	-0.198862	0.156584
C	-0.471480	0.582422	1.244936
H	0.400220	1.220545	1.227136
C	-1.639618	1.089222	2.169434
H	-1.362997	2.019430	2.648947
H	-2.633343	1.051384	1.741122
C	-0.981024	-0.131442	2.579386
C	-1.678851	-1.399797	2.111064
H	-1.041355	-2.264448	2.300707
H	-2.618615	-1.543430	2.648160
Au	-0.174206	-0.024288	-1.744771
P	0.620335	0.181526	-3.913326
C	0.026480	1.671646	-4.752019
C	2.425571	0.268931	-4.010694
C	0.153695	-1.190838	-4.996871
H	-0.934509	-1.258485	-5.049662
H	0.558143	-1.031852	-5.999195
H	0.545630	-2.124767	-4.589720
H	-1.063982	1.653648	-4.796848
H	0.432230	1.718062	-5.765284
H	0.342156	2.553897	-4.192151
H	2.779509	1.128225	-3.438122
H	2.740542	0.369565	-5.051905
H	2.857043	-0.639499	-3.586263
C	-0.052569	-0.171476	3.746061
C	1.050152	-1.022670	3.725798
C	-0.287980	0.617431	4.870596
C	1.904853	-1.072293	4.819040
H	1.244532	-1.635405	2.851504
C	0.559529	0.574020	5.975521
H	-1.153036	1.272649	4.891686
C	1.660974	-0.280658	5.934628
H	2.767707	-1.729711	4.800758
C	0.294796	1.424875	7.190903
H	2.333490	-0.325856	6.786102
H	0.142085	0.801244	8.076084
H	1.143170	2.083137	7.397296
H	-0.593204	2.044243	7.052025

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	1.536327
C1	H2	1.090766
C1	H3	1.100196
C1	C4	1.490525
C4	Au14	2.034407
C4	C5	1.399620
C5	C7	1.573559
C5	C10	1.596870
C5	H6	1.080453
C7	H8	1.082469
C7	H9	1.082761
C7	C10	1.446315
C10	C11	1.521516
C10	C28	1.491564
C11	H13	1.091906
C11	H12	1.090865
Au14	P15	2.318682
P15	C17	1.809972
P15	C18	1.809753
P15	C16	1.810118
C16	H22	1.091531
C16	H24	1.091545
C16	H23	1.092471
C17	H25	1.091557
C17	H26	1.092453
C17	H27	1.091584
C18	H20	1.092478
C18	H21	1.091608
C18	H19	1.091582
C28	C30	1.393690
C28	C29	1.393175
C29	C31	1.388580
C29	H32	1.085181
C30	H34	1.085393
C30	C33	1.393203
C31	C35	1.389496
C31	H36	1.084919
C33	C37	1.507047
C33	C35	1.394750
C35	H38	1.085969
C37	H39	1.093518
C37	H40	1.093456
C37	H41	1.091535

Solvation input


CPCM Dielectric	-0.07039285359519Eh
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	-1101.06191277172911	Eh
Nuclear Repulsion	1511.11462100630706	Eh
Electronic Energy	-2612.09775773145793	Eh
One Electron Energy	-4536.31957708857863	Eh
Two Electron Energy	1924.22181935712069	Eh
Potential Energy	-2107.83754904409443	Eh
Kinetic Energy	1006.77563627236543	Eh
Virial Ratio	2.09365172646456

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	24.715627709	-25.179537390	-0.463909681
y	5.087639025	-4.797934811	0.289704214
z	252.246191923	-253.877858606	-1.631666683
μ [Debye]			4.374165466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.06191277	Eh
Dispersion correction	-0.10652946	Eh
Final Single Point Energy	-1101.16926425	Eh
CPCM Dielectric	-0.07039285	Eh
Nuclear Repulsion	1511.11462101	Eh
Zero point vibrational energy	0.34904127	Eh


Total enthalpy	-1100.79795275	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03394544	Eh
Rotational entropy	0.01662872	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.07155434	Eh
Final Gibbs free energy	-1100.86950709	Eh

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