C6

Title:	C6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396219
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
C6
C	-2.789981	-1.074797	-0.956893
H	-2.125328	-1.699498	-0.342296
H	-3.332669	-1.762350	-1.624268
C	-1.974652	-0.195251	-1.807209
C	-1.467736	0.609614	-2.590471
H	-1.248164	1.312286	-3.385635
C	-3.687665	2.074509	0.620112
H	-3.302502	2.905279	1.218455
H	-4.519911	2.292080	-0.056010
C	-3.185876	0.835230	0.719433
C	-3.790475	-0.296994	-0.082914
H	-4.267110	-1.029657	0.588796
H	-4.588931	0.108499	-0.720650
Au	0.263191	0.036648	-1.330235
P	2.416918	-0.212011	-0.511128
C	3.565867	-0.732518	-1.817395
C	3.106504	1.323527	0.165073
C	2.574237	-1.466785	0.789998
H	2.208772	-2.432830	0.413451
H	3.632093	-1.563447	1.077192
H	1.984922	-1.185282	1.672924
H	3.242629	-1.700003	-2.227512
H	4.580740	-0.831291	-1.403704
H	3.572707	0.012034	-2.626319
H	3.161585	2.080277	-0.630764
H	4.115348	1.139074	0.563600
H	2.456027	1.699918	0.966278
C	-2.017028	0.529547	1.593639
C	-1.877342	-0.720027	2.224613
C	-1.004099	1.473765	1.802737
C	-0.782755	-1.006484	3.027173
H	-2.645660	-1.487276	2.096291
C	0.098338	1.206452	2.615292
H	-1.062290	2.445813	1.305504
C	0.218520	-0.045282	3.228284
H	-0.680546	-1.979246	3.513886
H	0.860606	1.975263	2.750183
O	1.264000	-0.421867	3.992628
C	2.293167	0.507898	4.252612
H	2.805603	0.819927	3.326771
H	1.910579	1.400850	4.774208
H	3.016344	-0.000798	4.901987

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	1.470170
C1	H2	1.099884
C1	C11	1.539417
C1	H3	1.101194
C4	C5	1.232181
C4	Au14	2.299831
C5	H6	1.083626
C5	Au14	2.216437
C7	H8	1.093866
C7	C10	1.340697
C7	H9	1.094126
C10	C28	1.491269
C10	C11	1.513682
C11	H13	1.099392
C11	H12	1.102348
Au14	P15	2.317608
P15	C18	1.814424
P15	C16	1.815859
P15	C17	1.814016
C16	H24	1.099437
C16	H22	1.099412
C16	H23	1.100392
C17	H27	1.098508
C17	H25	1.099573
C17	H26	1.100279
C18	H21	1.098223
C18	H20	1.100401
C18	H19	1.099361
C28	C30	1.400462
C28	C29	1.406796
C29	C31	1.387185
C29	H32	1.093366
C30	C33	1.395374
C30	H34	1.093391
C31	C35	1.402464
C31	H36	1.092521
C33	C35	1.398943
C33	H37	1.091017
C35	O38	1.348728
O38	C39	1.411113
C39	H40	1.103238
C39	H41	1.102633
C39	H42	1.097016

Solvation input


CPCM Dielectric	-0.07919921858774Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1174.93882480820389	Eh
Nuclear Repulsion	1780.13481560981131	Eh
Electronic Energy	-2954.99101433513533	Eh
One Electron Energy	-5173.66053929757709	Eh
Two Electron Energy	2218.66952496244176	Eh
Potential Energy	-2250.58158065915632	Eh
Kinetic Energy	1075.64275585095220	Eh
Virial Ratio	2.09231324100602
Dispersion correction	-0.025681959	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.93882481	Eh
Final Single Point Energy	-1174.97964771
CPCM Dielectric	-0.07919922	Eh
Nuclear Repulsion	1780.13481561	Eh
Zero point vibrational energy	0.35092691	Eh
Dispersion correction	-0.025681959	Eh


Total enthalpy	-1174.60457701	Eh
Final Gibbs free energy	-1174.67856376	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License