SP_C24

Title:	SP_C24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396171
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

44
SP_C24
C	-3.228128	0.090840	-0.975492
H	-2.757943	-0.721148	-0.399997
H	-4.244185	-0.252278	-1.226515
C	-2.513483	0.261005	-2.247912
C	-2.065243	0.511279	-3.368190
H	-1.913987	0.776958	-4.407997
C	-1.605241	3.169187	-0.352264
H	-0.665771	3.671082	-0.107349
H	-2.260035	3.677663	-1.065492
C	-1.974121	2.003798	0.199251
C	-3.310765	1.394529	-0.161508
H	-3.899818	1.178808	0.743089
H	-3.886879	2.131937	-0.737419
Au	-0.273367	-0.223737	-2.295120
P	1.824266	-0.992498	-1.689030
C	2.535540	-2.109681	-2.929908
C	3.042775	0.331386	-1.465259
C	1.771047	-1.947695	-0.147514
H	1.125879	-2.826043	-0.292774
H	2.783785	-2.278531	0.125792
H	1.354438	-1.334133	0.662086
H	1.870269	-2.972711	-3.074772
H	3.521576	-2.461057	-2.590579
H	2.645836	-1.580482	-3.887177
H	3.192088	0.843882	-2.426622
H	4.000016	-0.087935	-1.122300
H	2.677901	1.062166	-0.731907
C	-1.094219	1.282804	1.169692
C	-1.612794	0.305430	2.028809
C	0.275912	1.573898	1.261336
C	-0.795980	-0.342315	2.953970
H	-2.671169	0.045174	1.994728
C	1.080744	0.937901	2.200347
H	0.724554	2.308936	0.591877
C	0.554988	-0.028218	3.057027
H	1.192765	-0.533061	3.786830
C	2.552876	1.250408	2.290679
F	2.899273	2.302367	1.541457
F	3.302480	0.213498	1.880345
F	2.924478	1.516117	3.547580
C	-1.355415	-1.406715	3.863368
F	-1.168420	-1.101392	5.153637
F	-2.666175	-1.593336	3.685097
F	-0.755101	-2.587618	3.655986

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	H2	1.100724
C1	H3	1.101415
C1	C4	1.469260
C1	C11	1.539157
C4	Au14	2.292449
C4	C5	1.232306
C5	H6	1.083818
C5	Au14	2.214170
C7	H9	1.093617
C7	C10	1.341034
C7	H8	1.092925
C10	C11	1.512605
C10	C28	1.495264
C11	H12	1.100825
C11	H13	1.098795
Au14	P15	2.314822
P15	C16	1.814879
P15	C18	1.814251
P15	C17	1.813148
C16	H24	1.099355
C16	H23	1.100398
C16	H22	1.099269
C17	H26	1.099891
C17	H25	1.099621
C17	H27	1.097715
C18	H19	1.099471
C18	H20	1.099903
C18	H21	1.097941
C28	C30	1.403707
C28	C29	1.400808
C29	H32	1.090437
C29	C31	1.393801
C30	H34	1.090750
C30	C33	1.390679
C31	C41	1.507621
C31	C35	1.390824
C33	C37	1.507645
C33	C35	1.394169
C35	H36	1.092812
C37	F39	1.343675
C37	F40	1.337344
C37	F38	1.337140
C41	F42	1.339023
C41	F43	1.335927
C41	F44	1.340864

Solvation input


CPCM Dielectric	-0.08447494626118Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1735.52431960220952	Eh
Nuclear Repulsion	2826.78779739765150	Eh
Electronic Energy	-4562.22605448441755	Eh
One Electron Energy	-8040.79083519028791	Eh
Two Electron Energy	3478.56478070587036	Eh
Potential Energy	-3374.77309949511027	Eh
Kinetic Energy	1639.24877989290076	Eh
Virial Ratio	2.05873149999575
Dispersion correction	-0.028361232	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1735.5243196	Eh
Final Single Point Energy	-1735.55268083
CPCM Dielectric	-0.08447495	Eh
Nuclear Repulsion	2826.7877974	Eh
Dispersion correction	-0.028361232	Eh

Report data

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