D23

Title:	D23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396197
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25FAuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
D23
Au	-0.388253	-3.110913	-0.154430
C	-1.091107	-1.198616	-0.404848
C	-0.380726	-0.090410	-0.671144
C	0.161609	2.234185	-0.428894
C	-0.945813	1.311974	-0.834720
H	-1.158667	1.515309	-1.903585
C	1.120133	0.050934	-0.822887
H	1.392805	0.030525	-1.893101
H	1.678623	-0.752943	-0.323731
C	1.419668	1.438938	-0.243232
P	0.403513	-5.297306	0.146181
C	-0.857433	-6.483198	0.716105
C	1.093856	-6.055016	-1.360414
H	-2.177578	-1.022220	-0.324950
C	1.741120	-5.438499	1.376057
H	1.380686	-5.084153	2.353102
H	2.076324	-6.482596	1.469829
H	2.591638	-4.811103	1.070935
H	-1.275468	-6.141585	1.674349
H	-0.419227	-7.484264	0.847225
H	-1.672906	-6.538810	-0.019871
H	0.322794	-6.086767	-2.144162
H	1.445644	-7.077754	-1.156492
H	1.936056	-5.447925	-1.723889
H	-1.886346	1.490880	-0.292627
H	1.587556	1.372465	0.848296
H	2.305528	1.934408	-0.666139
C	0.044837	3.597977	-0.241977
C	-1.204485	4.283086	-0.415310
C	1.173932	4.405907	0.130335
C	-1.322959	5.626375	-0.225970
H	-2.094211	3.715638	-0.694889
C	1.051578	5.738876	0.329586
H	2.168928	3.970389	0.239800
C	-0.207026	6.439612	0.184770
H	-2.299270	6.091601	-0.348654
N	-0.352332	7.742702	0.398418
C	-1.586751	8.425186	0.018711
C	0.639986	8.581587	1.073289
H	-1.374150	9.496558	-0.069060
H	-1.949627	8.070536	-0.953736
H	-2.371306	8.281073	0.778411
H	0.107115	9.416508	1.542869
H	1.158019	8.023829	1.858319
H	1.372548	8.985884	0.359382
F	2.155273	6.442303	0.615626

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C2	2.052704
Au1	P11	2.344691
C2	C3	1.343010
C2	H14	1.103593
C3	C5	1.520777
C3	C7	1.515118
C4	C10	1.499867
C4	C28	1.381486
C4	C5	1.497181
C5	H25	1.100216
C5	H6	1.108659
C7	C10	1.533713
C7	H9	1.098766
C7	H8	1.104592
C10	H27	1.099586
C10	H26	1.106363
P11	C15	1.822559
P11	C13	1.822231
P11	C12	1.822399
C12	H20	1.100614
C12	H19	1.099856
C12	H21	1.099886
C13	H22	1.099912
C13	H24	1.099988
C13	H23	1.100605
C15	H18	1.100048
C15	H17	1.100588
C15	H16	1.100041
C28	C29	1.435348
C28	C30	1.437436
C29	C31	1.361731
C29	H32	1.091684
C30	C33	1.353321
C30	H34	1.091639
C31	H36	1.088425
C31	C35	1.440614
C33	F46	1.339691
C33	C35	1.447787
C35	N37	1.328459
N37	C38	1.460737
N37	C39	1.464197
C38	H40	1.095783
C38	H42	1.101562
C38	H41	1.096863
C39	H45	1.099894
C39	H44	1.093492
C39	H43	1.096152

Solvation input


CPCM Dielectric	-0.07551987378563Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1293.53922124193468	Eh
Nuclear Repulsion	1836.21284310756391	Eh
Electronic Energy	-3129.66858519148172	Eh
One Electron Energy	-5448.77563364247635	Eh
Two Electron Energy	2319.10704845099463	Eh
Potential Energy	-2486.61441320417498	Eh
Kinetic Energy	1193.07519196224030	Eh
Virial Ratio	2.08420594942927
Dispersion correction	-0.019592300	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1293.53922124	Eh
Final Single Point Energy	-1293.56678514
CPCM Dielectric	-0.07551987	Eh
Nuclear Repulsion	1836.21284311	Eh
Zero point vibrational energy	0.38612286	Eh
Dispersion correction	-0.019592300	Eh


Total enthalpy	-1293.14928091	Eh
Final Gibbs free energy	-1293.22540099	Eh

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