E10

Title:	E10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484859
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
E10
C	-2.869395	-0.952303	1.457192
H	-2.181580	-1.798470	1.477468
H	-3.841833	-1.314363	1.801726
C	-3.035896	-0.534433	0.061399
C	-3.292191	-0.188989	-1.079526
H	-3.729528	0.079797	-2.021170
C	-1.166841	1.939027	1.168806
H	-0.287174	2.428455	0.768381
H	-2.125791	2.385375	0.927611
C	-1.103992	0.843160	1.932510
C	-2.393848	0.192108	2.377605
H	-2.296562	-0.218690	3.384186
H	-3.176541	0.951321	2.405037
Au	-1.042976	-0.104642	-1.043225
P	1.137305	-0.018705	-1.725083
C	1.329491	-0.341706	-3.493035
C	1.939859	1.573932	-1.439621
C	2.159571	-1.248552	-0.886746
H	1.789789	-2.247208	-1.125779
H	3.197076	-1.153413	-1.215874
H	2.101061	-1.096209	0.191250
H	0.921272	-1.325618	-3.729657
H	2.388447	-0.310074	-3.760146
H	0.786868	0.414737	-4.062586
H	1.390453	2.357095	-1.964834
H	2.967547	1.537231	-1.808499
H	1.944165	1.794841	-0.372572
C	0.195727	0.208301	2.297082
C	0.256296	-1.105242	2.765985
C	1.396743	0.915382	2.169182
C	1.481071	-1.692299	3.066305
H	-0.646073	-1.684465	2.910513
C	2.628576	0.336934	2.448724
H	1.377624	1.952225	1.854373
C	2.661066	-0.982756	2.902626
H	1.509304	-2.714160	3.429868
H	3.614012	-1.449496	3.132191
C	3.903671	1.102842	2.211542
H	4.294801	0.878574	1.213182
H	3.735350	2.180211	2.268800
H	4.672875	0.829576	2.937076

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	1.090642
C1	C4	1.466484
C1	H3	1.093356
C1	C11	1.543691
C4	C5	1.219315
C4	Au14	2.318759
C5	Au14	2.251089
C5	H6	1.072475
C7	C10	1.337205
C7	H8	1.083372
C7	H9	1.084890
C10	C28	1.491720
C10	C11	1.511855
C11	H13	1.090764
C11	H12	1.091524
Au14	P15	2.286032
P15	C16	1.807462
P15	C18	1.805647
P15	C17	1.806121
C16	H23	1.092583
C16	H22	1.091199
C16	H24	1.091345
C17	H27	1.089685
C17	H25	1.091348
C17	H26	1.092502
C18	H20	1.092608
C18	H21	1.090278
C18	H19	1.091416
C28	C29	1.396042
C28	C30	1.399558
C29	H32	1.081969
C29	C31	1.391007
C30	H34	1.083750
C30	C33	1.389301
C31	C35	1.386589
C31	H36	1.084977
C33	C35	1.395946
C33	C38	1.506233
C35	H37	1.085658
C38	H41	1.092130
C38	H39	1.095446
C38	H40	1.091941

Solvation input


CPCM Dielectric	-0.07644735553632Eh
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	-1101.04410936888235	Eh
Nuclear Repulsion	1653.74563931277112	Eh
Electronic Energy	-2754.70812963030085	Eh
One Electron Energy	-4820.22912222233572	Eh
Two Electron Energy	2065.52099259203487	Eh
Potential Energy	-2107.87116120164501	Eh
Kinetic Energy	1006.82705183276278	Eh
Virial Ratio	2.09357819435286

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	142.814757441	-142.629125519	0.185631922
y	12.815285883	-12.938849579	-0.123563696
z	156.101698449	-157.428832194	-1.327133745
μ [Debye]			3.420594545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.04410937	Eh
Dispersion correction	-0.12118076	Eh
Final Single Point Energy	-1101.16211092	Eh
CPCM Dielectric	-0.07644736	Eh
Nuclear Repulsion	1653.74563931	Eh
Zero point vibrational energy	0.34710646	Eh


Total enthalpy	-1100.79171615	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0349307	Eh
Rotational entropy	0.0162033	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.07211418	Eh
Final Gibbs free energy	-1100.86383033	Eh

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