C0

Title:	C0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396240
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
C0
C	-1.378692	-2.740178	1.965050
H	-0.299069	-2.737967	1.751025
H	-1.651059	-3.783564	2.189728
C	-2.122549	-2.364870	0.754573
C	-2.920027	-2.117941	-0.152222
H	-3.764809	-2.078716	-0.830276
C	-2.314573	0.548719	2.932068
H	-2.089672	1.613113	2.820657
H	-3.368158	0.273458	3.037639
C	-1.353463	-0.386083	2.967945
C	-1.716064	-1.840523	3.166320
H	-1.191798	-2.254703	4.041343
H	-2.791469	-1.918135	3.380666
Au	-1.160706	-0.930220	-0.760114
P	0.326179	0.371351	-1.971330
C	0.127915	0.110800	-3.757305
C	0.134615	2.156364	-1.712161
C	2.059702	-0.015600	-1.602196
H	2.256562	-1.073981	-1.825237
H	2.720277	0.616925	-2.213893
H	2.260392	0.167533	-0.536900
H	0.303409	-0.947491	-3.998216
H	0.847308	0.734875	-4.308431
H	-0.894079	0.380536	-4.059932
H	-0.890132	2.458779	-1.971023
H	0.848500	2.704275	-2.345218
H	0.321997	2.400584	-0.657378
C	0.089240	-0.033186	2.798736
C	1.102890	-0.803118	3.390385
C	0.470861	1.088389	2.043329
C	2.445903	-0.454657	3.248062
H	0.847392	-1.682177	3.986936
C	1.811324	1.441978	1.906634
H	-0.295582	1.689006	1.546632
C	2.806744	0.670719	2.508736
H	3.215380	-1.067488	3.724877
H	2.081658	2.322757	1.317732
H	3.859353	0.943514	2.397478

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	H3	1.101507
C1	C11	1.538262
C1	C4	1.469501
C1	H2	1.100635
C4	Au14	2.297311
C4	C5	1.232567
C5	Au14	2.208036
C5	H6	1.083952
C7	H8	1.093585
C7	H9	1.094054
C7	C10	1.341221
C10	C28	1.494844
C10	C11	1.512028
C11	H13	1.099301
C11	H12	1.100938
Au14	P15	2.317749
P15	C17	1.813873
P15	C18	1.814137
P15	C16	1.815737
C16	H24	1.099460
C16	H22	1.099462
C16	H23	1.100334
C17	H26	1.100272
C17	H27	1.098782
C17	H25	1.099350
C18	H20	1.100282
C18	H21	1.099395
C18	H19	1.099396
C28	C29	1.403684
C28	C30	1.405064
C29	C31	1.394763
C29	H32	1.092656
C30	C33	1.393037
C30	H34	1.093107
C31	H36	1.093165
C31	C35	1.394016
C33	C35	1.395789
C33	H37	1.093461
C35	H38	1.093060

Solvation input


CPCM Dielectric	-0.07355251006278Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1060.54184596267646	Eh
Nuclear Repulsion	1512.97549053891112	Eh
Electronic Energy	-2573.43935398291978	Eh
One Electron Energy	-4486.25231648680619	Eh
Two Electron Energy	1912.81296250388664	Eh
Potential Energy	-2022.31065593281528	Eh
Kinetic Energy	961.76880997013893	Eh
Virial Ratio	2.10269935453158
Dispersion correction	-0.021848251	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1060.54184596	Eh
Final Single Point Energy	-1060.56758622
CPCM Dielectric	-0.07355251	Eh
Nuclear Repulsion	1512.97549054	Eh
Zero point vibrational energy	0.3178273	Eh
Dispersion correction	-0.021848251	Eh


Total enthalpy	-1060.22792328	Eh
Final Gibbs free energy	-1060.29803289	Eh

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