G18

Title:	G18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484909
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H26AuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
G18
C	-0.177203	2.545096	-0.218710
H	-1.119264	2.675363	-0.750553
H	0.499521	3.325152	-0.597067
C	0.463088	1.229058	-0.529437
C	1.245119	0.795008	0.530803
H	1.615427	-0.216159	0.622211
C	2.029392	1.862962	1.362274
H	2.866274	1.403870	1.872555
H	2.242990	2.785970	0.836427
C	0.698776	1.625054	1.857304
C	-0.346876	2.580632	1.306037
H	-1.346533	2.236880	1.572612
H	-0.204985	3.575997	1.733620
Au	0.125543	0.168682	-2.237849
P	-0.264167	-1.033241	-4.179881
C	0.507625	-0.303286	-5.645628
C	0.353133	-2.733730	-4.119701
C	-2.019419	-1.183498	-4.596653
H	-2.447430	-0.188177	-4.729969
H	-2.138751	-1.758185	-5.518080
H	-2.544736	-1.687083	-3.783017
H	0.122415	0.707170	-5.794444
H	0.287970	-0.910696	-6.526749
H	1.588144	-0.250865	-5.499631
H	1.430442	-2.723188	-3.944043
H	0.142628	-3.244027	-5.062504
H	-0.131965	-3.267614	-3.300401
C	0.439326	0.833219	3.081756
C	-0.754127	0.122772	3.230453
C	1.355342	0.781277	4.131131
C	-1.022295	-0.616435	4.366327
H	-1.489975	0.136571	2.432525
C	1.101533	0.052043	5.281008
H	2.283108	1.339773	4.065846
C	-0.090749	-0.684327	5.424929
H	-1.960595	-1.150249	4.427554
H	1.838342	0.062124	6.072096
N	-0.334743	-1.447102	6.545654
C	-1.691289	-1.910290	6.793981
C	0.511994	-1.262975	7.713662
H	-1.696726	-2.501201	7.708686
H	-2.400830	-1.080081	6.910137
H	-2.039509	-2.553368	5.983346
H	0.193838	-1.958819	8.488653
H	1.554958	-1.484880	7.478172
H	0.454394	-0.242348	8.115484

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	1.534570
C1	H2	1.089635
C1	H3	1.099817
C1	C4	1.496155
C4	C5	1.387112
C4	Au14	2.038874
C5	C10	1.657429
C5	C7	1.564274
C5	H6	1.080714
C7	C10	1.439512
C7	H9	1.083551
C7	H8	1.082369
C10	C28	1.481081
C10	C11	1.520004
C11	H13	1.092571
C11	H12	1.090203
Au14	P15	2.316890
P15	C18	1.810300
P15	C16	1.810224
P15	C17	1.810067
C16	H24	1.091597
C16	H23	1.092506
C16	H22	1.091583
C17	H26	1.092517
C17	H25	1.091587
C17	H27	1.091606
C18	H21	1.091586
C18	H20	1.092489
C18	H19	1.091618
C28	C30	1.393905
C28	C29	1.396845
C29	C31	1.381503
C29	H32	1.085519
C30	H34	1.084864
C30	C33	1.385070
C31	C35	1.411746
C31	H36	1.081255
C33	H37	1.081115
C33	C35	1.408719
C35	N38	1.377455
N38	C39	1.454794
N38	C40	1.454341
C39	H41	1.088986
C39	H42	1.098266
C39	H43	1.091758
C40	H45	1.092003
C40	H46	1.098389
C40	H44	1.089051

Solvation input


CPCM Dielectric	-0.06849439630926Eh
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	-1195.78021907540915	Eh
Nuclear Repulsion	1764.12313093421426	Eh
Electronic Energy	-2959.82612325566288	Eh
One Electron Energy	-5168.04813030930927	Eh
Two Electron Energy	2208.22200705364639	Eh
Potential Energy	-2296.81798539223018	Eh
Kinetic Energy	1101.03776631682081	Eh
Virial Ratio	2.08604832246174

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.949698116	9.937828361	-0.011869755
y	-25.904446212	25.871211539	-0.033234673
z	335.311409222	-336.441478892	-1.130069670
μ [Debye]			2.873809125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1195.78021908	Eh
Dispersion correction	-0.11661511	Eh
Final Single Point Energy	-1195.8980201	Eh
CPCM Dielectric	-0.0684944	Eh
Nuclear Repulsion	1764.12313093	Eh
Zero point vibrational energy	0.39533756	Eh


Total enthalpy	-1195.47794024	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0384113	Eh
Rotational entropy	0.01706717	Eh
Translational entropy	0.02107005	Eh
Final entropy	0.07654853	Eh
Final Gibbs free energy	-1195.55448877	Eh

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