SP_C23

Title:	SP_C23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396172
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25FAuNP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

46
SP_C23
C	-1.863741	-1.402107	2.295643
H	-0.997032	-1.874492	1.809059
H	-2.449711	-2.217507	2.748237
C	-2.717307	-0.781159	1.273083
C	-3.566495	-0.242919	0.560261
H	-4.470343	0.165729	0.123746
C	-1.235278	2.025851	3.011260
H	-0.727607	2.936627	2.682462
H	-2.211696	2.148137	3.489084
C	-0.691105	0.808097	2.867414
C	-1.425328	-0.408363	3.385885
H	-0.797687	-0.965900	4.098598
H	-2.312771	-0.077223	3.943505
Au	-1.753196	-0.119611	-0.702324
P	-0.248905	0.178721	-2.438475
C	-0.938678	-0.325334	-4.040090
C	0.289957	1.896970	-2.653518
C	1.259520	-0.804373	-2.218134
H	1.003651	-1.872697	-2.180652
H	1.949263	-0.619823	-3.055174
H	1.743133	-0.519637	-1.273695
H	-1.229510	-1.384790	-4.001104
H	-0.185670	-0.181578	-4.829587
H	-1.827145	0.279889	-4.270333
H	-0.580344	2.530490	-2.876792
H	1.010641	1.961311	-3.482548
H	0.763379	2.255745	-1.729153
C	0.620911	0.605938	2.187714
C	1.418042	-0.516929	2.461759
C	1.123724	1.529715	1.261670
C	2.646838	-0.678528	1.850410
H	1.120776	-1.274732	3.189787
C	2.357605	1.348255	0.643054
H	0.531724	2.408263	0.993800
C	3.165146	0.226008	0.902634
H	2.692882	2.089987	-0.082933
N	4.407694	0.024984	0.306097
C	5.004860	1.140919	-0.392721
C	4.676183	-1.253413	-0.334184
H	6.057748	0.903544	-0.604211
H	4.511756	1.366610	-1.360358
H	4.983680	2.048251	0.227996
H	4.323974	-1.265462	-1.384433
H	5.759763	-1.447881	-0.339789
H	4.189408	-2.077266	0.197235
F	3.384320	-1.747203	2.204896

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	C4	1.469619
C1	C11	1.538948
C1	H3	1.101399
C1	H2	1.100498
C4	Au14	2.295515
C4	C5	1.232452
C5	Au14	2.213002
C5	H6	1.083734
C7	H8	1.093321
C7	H9	1.093920
C7	C10	1.341544
C10	C28	1.491391
C10	C11	1.512505
C11	H13	1.099158
C11	H12	1.101245
Au14	P15	2.316487
P15	C17	1.813559
P15	C16	1.815221
P15	C18	1.813938
C16	H22	1.099341
C16	H23	1.100451
C16	H24	1.099400
C17	H27	1.098771
C17	H25	1.099374
C17	H26	1.100371
C18	H21	1.098600
C18	H19	1.099177
C18	H20	1.100200
C28	C29	1.404047
C28	C30	1.401336
C29	C31	1.381956
C29	H32	1.092088
C30	C33	1.392148
C30	H34	1.092733
C31	F46	1.345959
C31	C35	1.408939
C33	C35	1.406749
C33	H36	1.090704
C35	N37	1.392908
N37	C38	1.445775
N37	C39	1.454766
C38	H42	1.099541
C38	H41	1.109238
C38	H40	1.099840
C39	H44	1.100906
C39	H45	1.094573
C39	H43	1.107799

Solvation input


CPCM Dielectric	-0.07970711985232Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1294.53350556666328	Eh
Nuclear Repulsion	2107.96007435173897	Eh
Electronic Energy	-3402.40945931370561	Eh
One Electron Energy	-5991.57153291708710	Eh
Two Electron Energy	2589.16207360338149	Eh
Potential Energy	-2493.81225173039820	Eh
Kinetic Energy	1199.27874616373492	Eh
Virial Ratio	2.07942670518229
Dispersion correction	-0.028102136	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1294.53350557	Eh
Final Single Point Energy	-1294.5616077
CPCM Dielectric	-0.07970712	Eh
Nuclear Repulsion	2107.96007435	Eh
Dispersion correction	-0.028102136	Eh

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