E0

Title:	E0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484857
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
E0
C	-1.356369	-2.764393	1.998032
H	-0.283811	-2.743499	1.797293
H	-1.626262	-3.795488	2.240161
C	-2.090197	-2.399717	0.779363
C	-2.851415	-2.161827	-0.144314
H	-3.645974	-2.107487	-0.863194
C	-2.314381	0.528714	2.777139
H	-2.087883	1.575775	2.607957
H	-3.361235	0.256255	2.864521
C	-1.359464	-0.393269	2.899472
C	-1.723127	-1.833341	3.165560
H	-1.210777	-2.204392	4.055584
H	-2.795211	-1.903718	3.354664
Au	-1.090902	-0.893242	-0.655102
P	0.328979	0.407498	-1.892323
C	0.023902	0.161680	-3.657483
C	0.188969	2.189054	-1.634158
C	2.066832	-0.011803	-1.639468
H	2.224787	-1.057496	-1.909290
H	2.692831	0.626800	-2.267028
H	2.331438	0.130128	-0.591356
H	0.149195	-0.893356	-3.906195
H	0.728680	0.761383	-4.238208
H	-0.996800	0.465341	-3.896440
H	-0.844603	2.499415	-1.796125
H	0.840414	2.706314	-2.342514
H	0.485154	2.445494	-0.617601
C	0.084312	-0.049032	2.754921
C	1.072854	-0.770100	3.429150
C	0.482795	1.013241	1.938067
C	2.413830	-0.422561	3.312742
H	0.801007	-1.603732	4.065923
C	1.820295	1.365884	1.826159
H	-0.264549	1.563701	1.379104
C	2.793445	0.649613	2.514863
H	3.163452	-0.991883	3.852044
H	2.105795	2.196014	1.188672
H	3.839696	0.921107	2.424129

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	H3	1.092989
C1	C11	1.537690
C1	C4	1.468552
C1	H2	1.091381
C4	Au14	2.307758
C4	C5	1.220338
C5	Au14	2.229264
C5	H6	1.072877
C7	H8	1.084555
C7	C10	1.332998
C7	H9	1.085252
C10	C28	1.491269
C10	C11	1.508927
C11	H13	1.090907
C11	H12	1.091936
Au14	P15	2.288821
P15	C18	1.805514
P15	C17	1.805601
P15	C16	1.808117
C16	H22	1.091172
C16	H24	1.091395
C16	H23	1.092519
C17	H27	1.089438
C17	H26	1.092569
C17	H25	1.091251
C18	H21	1.090275
C18	H19	1.091434
C18	H20	1.092483
C28	C29	1.397047
C28	C30	1.398021
C29	C31	1.390162
C29	H32	1.083662
C30	C33	1.387727
C30	H34	1.083498
C31	C35	1.389344
C31	H36	1.084854
C33	C35	1.390819
C33	H37	1.084904
C35	H38	1.084704

Solvation input


CPCM Dielectric	-0.07680796710712Eh
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	-1061.69481309607954	Eh
Nuclear Repulsion	1500.37623133458851	Eh
Electronic Energy	-2561.98948499788230	Eh
One Electron Energy	-4462.36481965911935	Eh
Two Electron Energy	1900.37533466123705	Eh
Potential Energy	-2029.39838209213349	Eh
Kinetic Energy	967.70356899605383	Eh
Virial Ratio	2.09712813625100

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	100.860186388	-100.683043669	0.177142719
y	64.305942855	-64.417842597	-0.111899742
z	126.448036716	-128.223711423	-1.775674706
μ [Debye]			4.544719015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1061.6948131	Eh
Dispersion correction	-0.10996541	Eh
Final Single Point Energy	-1061.80424003	Eh
CPCM Dielectric	-0.07680797	Eh
Nuclear Repulsion	1500.37623133	Eh
Zero point vibrational energy	0.31940133	Eh


Total enthalpy	-1061.46325665	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03206223	Eh
Rotational entropy	0.01609293	Eh
Translational entropy	0.02093464	Eh
Final entropy	0.06908981	Eh
Final Gibbs free energy	-1061.53234646	Eh

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