SP_F18

Title:	SP_F18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484982
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H26AuNP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_F18
C	-1.060023	-1.179284	0.234765
H	-0.060228	-1.535271	0.509911
H	-1.497714	-1.961465	-0.390730
C	-0.942079	0.110710	-0.545860
C	-1.275842	1.258603	0.052820
H	-1.213711	2.205502	-0.478254
C	-1.725610	1.402431	1.503627
H	-1.240076	2.269155	1.946712
H	-2.806676	1.597693	1.531771
C	-1.486061	0.145473	2.269589
C	-1.933802	-1.048724	1.502854
H	-1.918825	-1.972874	2.074306
H	-2.963178	-0.860874	1.180308
Au	-0.258700	0.039071	-2.491114
P	0.501754	-0.039527	-4.670742
C	-0.749040	0.392324	-5.910908
C	1.883604	1.081602	-5.020415
C	1.104023	-1.668510	-5.192267
H	0.299770	-2.400829	-5.097819
H	1.444462	-1.634425	-6.229983
H	1.931505	-1.973129	-4.548423
H	-1.591116	-0.298257	-5.832619
H	-0.324960	0.335950	-6.916337
H	-1.110150	1.405801	-5.725252
H	1.576596	2.109626	-4.817965
H	2.191885	0.993390	-6.064971
H	2.725553	0.833966	-4.370942
C	-0.871431	0.093418	3.501198
C	-0.631869	-1.153768	4.179727
C	-0.432781	1.278382	4.191829
C	-0.029737	-1.219664	5.389615
H	-0.936711	-2.080869	3.714460
C	0.164506	1.233680	5.405123
H	-0.584792	2.248429	3.738858
C	0.394397	-0.023170	6.063246
H	0.128378	-2.182862	5.852393
H	0.469648	2.154371	5.880781
N	0.974906	-0.076629	7.251206
C	1.202208	-1.360574	7.919312
C	1.402426	1.147211	7.933769
H	1.680781	-1.174504	8.876621
H	0.255605	-1.875629	8.094161
H	1.854631	-1.996775	7.318049
H	1.860188	0.876261	8.880961
H	2.135643	1.686596	7.331147
H	0.546992	1.796898	8.129346

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	1.512406
C1	H2	1.096368
C1	H3	1.092989
C1	C11	1.545505
C4	C5	1.336964
C4	Au14	2.063044
C5	C7	1.525719
C5	H6	1.087436
C7	H8	1.087786
C7	H9	1.098919
C7	C10	1.491317
C10	C11	1.488107
C10	C28	1.377440
C11	H13	1.094960
C11	H12	1.086662
Au14	P15	2.309815
P15	C18	1.813368
P15	C17	1.813480
P15	C16	1.813558
C16	H24	1.091789
C16	H23	1.092662
C16	H22	1.091844
C17	H26	1.092665
C17	H27	1.091795
C17	H25	1.091821
C18	H20	1.092664
C18	H21	1.091812
C18	H19	1.091803
C28	C29	1.439883
C28	C30	1.439974
C29	C31	1.353046
C29	H32	1.081165
C30	H34	1.081333
C30	C33	1.353083
C31	C35	1.437103
C31	H36	1.080238
C33	C35	1.437236
C33	H37	1.080294
C35	N38	1.323290
N38	C39	1.465110
N38	C40	1.465077
C39	H41	1.086322
C39	H43	1.091753
C39	H42	1.091747
C40	H44	1.086339
C40	H46	1.091838
C40	H45	1.091649

Solvation input


CPCM Dielectric	-0.07218984689936Eh
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	-1195.82507151192067	Eh
Nuclear Repulsion	1731.16328705018282	Eh
Electronic Energy	-2926.90762620998521	Eh
One Electron Energy	-5103.34643556735136	Eh
Two Electron Energy	2176.43880935736615	Eh
Potential Energy	-2297.18949869842936	Eh
Kinetic Energy	1101.36442718650869	Eh
Virial Ratio	2.08576692872378

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	19.943755838	-18.772917341	1.170838496
y	-4.536768630	4.206714006	-0.330054624
z	372.393786412	-366.419794058	5.973992354
μ [Debye]			15.496294818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1195.82507151	Eh
Dispersion correction	-0.1172961	Eh
Final Single Point Energy	-1195.94236761	Eh
CPCM Dielectric	-0.07218985	Eh
Nuclear Repulsion	1731.16328705	Eh

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