G9

Title:	G9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484923
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
G9
C	-1.682486	-1.648346	0.402462
H	-1.274474	-2.570905	-0.013576
H	-2.690187	-1.555417	-0.029333
C	-0.913307	-0.466284	-0.073342
C	-0.826524	0.490869	0.950571
H	-0.129423	1.316231	0.935307
C	-2.200272	0.802905	1.651894
H	-2.212562	1.819621	2.023203
H	-3.090935	0.474637	1.131591
C	-1.338841	-0.170165	2.293906
C	-1.660049	-1.614783	1.938928
H	-0.875026	-2.273041	2.313961
H	-2.607150	-1.922321	2.386117
Au	-0.075416	-0.292707	-1.917344
P	0.884788	-0.083267	-4.018255
C	0.354472	1.402605	-4.905177
C	2.691372	0.013095	-3.966902
C	0.513604	-1.460062	-5.132192
H	-0.566521	-1.533509	-5.271874
H	0.996295	-1.300863	-6.099212
H	0.876594	-2.390958	-4.692558
H	-0.728416	1.378895	-5.040331
H	0.842581	1.449557	-5.881387
H	0.618441	2.287183	-4.322679
H	2.992937	0.874746	-3.368458
H	3.089289	0.114872	-4.979235
H	3.091239	-0.892881	-3.507764
C	-0.600435	0.143034	3.551753
C	0.663779	-0.409759	3.762799
C	-1.163835	0.962564	4.526273
C	1.361564	-0.144937	4.927227
H	1.107462	-1.044068	3.003313
C	-0.476378	1.235035	5.699659
H	-2.149532	1.386263	4.373395
C	0.786366	0.680716	5.895407
H	2.345914	-0.567087	5.090874
H	-0.913508	1.870541	6.460475
C	1.507850	0.963501	7.109479
N	2.085221	1.189363	8.078205

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	1.536996
C1	C4	1.488387
C1	H3	1.100247
C1	H2	1.091181
C4	C5	1.404304
C4	Au14	2.032863
C5	H6	1.080465
C5	C7	1.573659
C5	C10	1.582398
C7	H8	1.082466
C7	H9	1.082477
C7	C10	1.449520
C10	C28	1.491816
C10	C11	1.521876
C11	H13	1.091585
C11	H12	1.090970
Au14	P15	2.319415
P15	C17	1.809881
P15	C16	1.809884
P15	C18	1.809474
C16	H23	1.092447
C16	H24	1.091541
C16	H22	1.091547
C17	H25	1.091567
C17	H26	1.092481
C17	H27	1.091556
C18	H20	1.092457
C18	H21	1.091608
C18	H19	1.091593
C28	C30	1.392386
C28	C29	1.395836
C29	C31	1.383086
C29	H32	1.084445
C30	H34	1.083739
C30	C33	1.386965
C31	H36	1.083483
C31	C35	1.396398
C33	H37	1.083417
C33	C35	1.392878
C35	C38	1.440305
C38	N39	1.150131

Solvation input


CPCM Dielectric	-0.08699863139693Eh
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
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1154.00872268294916	Eh
Nuclear Repulsion	1560.23351931252068	Eh
Electronic Energy	-2714.14933284709423	Eh
One Electron Energy	-4704.06400120912167	Eh
Two Electron Energy	1989.91466836202767	Eh
Potential Energy	-2213.60966498192920	Eh
Kinetic Energy	1059.60094229897982	Eh
Virial Ratio	2.08909748624717

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.687847508	-12.374278078	-1.686430570
y	30.254666147	-30.852325343	-0.597659197
z	259.116848838	-263.614829216	-4.497980378
μ [Debye]			12.304264197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.00872268	Eh
Dispersion correction	-0.10628203	Eh
Final Single Point Energy	-1154.11583507	Eh
CPCM Dielectric	-0.08699863	Eh
Nuclear Repulsion	1560.23351931	Eh
Zero point vibrational energy	0.32037145	Eh


Total enthalpy	-1153.77332153	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03334745	Eh
Rotational entropy	0.01684371	Eh
Translational entropy	0.02101484	Eh
Final entropy	0.07120601	Eh
Final Gibbs free energy	-1153.84452754	Eh

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