C15

Title:	C15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396233
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F3AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
C15
C	-2.924696	-0.977472	-0.115998
H	-2.121486	-1.563654	0.355176
H	-3.679430	-1.702501	-0.458437
C	-2.399430	-0.303838	-1.312878
C	-2.163055	0.327144	-2.344571
H	-2.200131	0.859435	-3.287853
C	-2.960665	2.400641	1.150128
H	-2.319018	3.216241	1.495879
H	-3.899127	2.677792	0.661042
C	-2.635801	1.114366	1.334223
C	-3.559003	0.005173	0.884019
H	-3.900095	-0.586912	1.748491
H	-4.457968	0.451125	0.435470
Au	-0.126217	-0.050062	-1.566131
P	2.184873	-0.184667	-1.431860
C	2.882757	-0.887405	-2.953417
C	2.987431	1.426556	-1.212011
C	2.795325	-1.237882	-0.085969
H	2.323933	-2.229100	-0.141341
H	3.886797	-1.345547	-0.174405
H	2.560715	-0.782358	0.884787
H	2.486653	-1.901474	-3.107083
H	3.979351	-0.931537	-2.874242
H	2.604381	-0.262177	-3.813785
H	2.708229	2.095634	-2.038340
H	4.080296	1.299472	-1.196586
H	2.659429	1.870451	-0.262319
C	-1.339896	0.725185	1.964469
C	-1.254070	-0.414429	2.776797
C	-0.182629	1.482555	1.730543
C	-0.041067	-0.773978	3.341835
H	-2.123039	-1.037644	2.996085
C	1.015165	1.105858	2.314123
H	-0.193619	2.362324	1.083997
C	1.108373	-0.024013	3.119129
F	2.129555	1.803008	2.084314
F	2.276306	-0.394885	3.632192
F	0.050415	-1.855954	4.111393

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	1.100346
C1	C4	1.470445
C1	H3	1.101161
C1	C11	1.538821
C4	C5	1.232235
C4	Au14	2.301312
C5	H6	1.083739
C5	Au14	2.212908
C7	H8	1.093827
C7	C10	1.339377
C7	H9	1.093951
C10	C28	1.492663
C10	C11	1.511719
C11	H12	1.101917
C11	H13	1.099185
Au14	P15	2.318897
P15	C17	1.813415
P15	C16	1.815494
P15	C18	1.814755
C16	H24	1.099380
C16	H22	1.099476
C16	H23	1.100334
C17	H27	1.098428
C17	H26	1.100337
C17	H25	1.099290
C18	H19	1.098995
C18	H21	1.097684
C18	H20	1.100329
C28	C30	1.402711
C28	C29	1.402128
C29	C31	1.385612
C29	H32	1.091600
C30	H34	1.091850
C30	C33	1.384622
C31	F38	1.330887
C31	C35	1.390416
C33	C35	1.390443
C33	F36	1.334427
C35	F37	1.328476

Solvation input


CPCM Dielectric	-0.08098249877413Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1357.93339864837299	Eh
Nuclear Repulsion	1952.19605050218752	Eh
Electronic Energy	-3310.04668549082089	Eh
One Electron Energy	-5775.33356102086691	Eh
Two Electron Energy	2465.28687553004602	Eh
Potential Energy	-2615.93487800565617	Eh
Kinetic Energy	1258.00147935728342	Eh
Virial Ratio	2.07943704433650
Dispersion correction	-0.023112928	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.93339865	Eh
Final Single Point Energy	-1357.95915719
CPCM Dielectric	-0.0809825	Eh
Nuclear Repulsion	1952.1960505	Eh
Zero point vibrational energy	0.29397077	Eh
Dispersion correction	-0.023112928	Eh


Total enthalpy	-1357.6410344	Eh
Final Gibbs free energy	-1357.71516986	Eh

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