F23

Title:	F23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484893
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25FAuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
F23
C	-0.416778	-1.440908	0.035258
H	0.624235	-1.326849	0.359340
H	-0.445081	-2.342586	-0.581679
C	-0.831042	-0.235388	-0.777938
C	-1.658022	0.659861	-0.228862
H	-1.986599	1.534859	-0.784494
C	-2.193465	0.610070	1.200213
H	-2.156103	1.607015	1.633490
H	-3.250583	0.311120	1.182955
C	-1.461594	-0.406619	2.006458
C	-1.321640	-1.687439	1.265790
H	-0.935191	-2.507230	1.865376
H	-2.314636	-1.964856	0.898153
Au	-0.085515	-0.017497	-2.689554
P	0.749397	0.235586	-4.828174
C	-0.180971	-0.655503	-6.104296
C	0.781705	1.951167	-5.414878
C	2.456563	-0.339925	-5.035204
H	2.514787	-1.401628	-4.787362
H	2.787270	-0.188621	-6.065550
H	3.111054	0.213126	-4.358611
H	-0.176737	-1.723521	-5.877793
H	0.266261	-0.490414	-7.087486
H	-1.214648	-0.304108	-6.111609
H	-0.232291	2.355917	-5.409387
H	1.187077	1.999852	-6.428358
H	1.401382	2.552129	-4.746427
C	-0.913261	-0.163827	3.247823
C	-0.192577	-1.177457	3.968593
C	-1.031025	1.105374	3.907307
C	0.365805	-0.925696	5.165779
H	-0.096617	-2.182919	3.582169
C	-0.480017	1.348939	5.120375
H	-1.568401	1.911675	3.428480
C	0.290954	0.357590	5.818350
H	-0.581674	2.332015	5.554999
N	0.864383	0.632318	6.977478
C	1.899087	-0.196758	7.611234
C	0.556991	1.879219	7.685135
H	2.530024	0.467963	8.199016
H	1.450797	-0.940912	8.271828
H	2.517009	-0.683127	6.863328
H	0.827772	1.744516	8.730186
H	1.130644	2.712407	7.271007
H	-0.507754	2.099356	7.631653
F	0.966026	-1.951111	5.815079

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	1.547179
C1	H3	1.092902
C1	C4	1.512012
C1	H2	1.096242
C4	C5	1.336732
C4	Au14	2.063386
C5	H6	1.087341
C5	C7	1.526903
C7	H8	1.087669
C7	H9	1.098712
C7	C10	1.489739
C10	C28	1.378624
C10	C11	1.486162
C11	H12	1.086694
C11	H13	1.094604
Au14	P15	2.309724
P15	C17	1.813418
P15	C18	1.813419
P15	C16	1.813315
C16	H22	1.091780
C16	H24	1.091797
C16	H23	1.092673
C17	H27	1.091779
C17	H26	1.092629
C17	H25	1.091806
C18	H21	1.091788
C18	H20	1.092645
C18	H19	1.091801
C28	C30	1.435151
C28	C29	1.437477
C29	H32	1.081428
C29	C31	1.344778
C30	H34	1.080819
C30	C33	1.354425
C31	F46	1.354006
C31	C35	1.441622
C33	H36	1.079662
C33	C35	1.436781
C35	N37	1.322072
N37	C39	1.466298
N37	C38	1.469567
C38	H41	1.091381
C38	H42	1.085240
C38	H40	1.088771
C39	H44	1.093061
C39	H43	1.087933
C39	H45	1.088578

Solvation input


CPCM Dielectric	-0.07326331601581Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1295.06410022411183	Eh
Nuclear Repulsion	1870.16148634334400	Eh
Electronic Energy	-3165.14430071816696	Eh
One Electron Energy	-5518.37789467717630	Eh
Two Electron Energy	2353.23359395900934	Eh
Potential Energy	-2495.12983787697021	Eh
Kinetic Energy	1200.06573765285839	Eh
Virial Ratio	2.07916096559598

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	13.166342008	-12.413808655	0.752533353
y	6.948979659	-5.786745781	1.162233878
z	387.723513656	-382.636364343	5.087149313
μ [Debye]			13.400888950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.06410022	Eh
Dispersion correction	-0.1177514	Eh
Final Single Point Energy	-1295.18291074	Eh
CPCM Dielectric	-0.07326332	Eh
Nuclear Repulsion	1870.16148634	Eh
Zero point vibrational energy	0.38864491	Eh


Total enthalpy	-1294.76858263	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04014499	Eh
Rotational entropy	0.0172411	Eh
Translational entropy	0.02112299	Eh
Final entropy	0.07850908	Eh
Final Gibbs free energy	-1294.84709171	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License