D15

Title:	D15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396208
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
D15
Au	-0.377532	-2.710603	0.009095
C	-1.052270	-0.779295	-0.167627
C	-0.346310	0.304394	-0.522178
C	0.246849	2.613282	-0.374212
C	-0.893461	1.717929	-0.635579
H	-1.142567	1.936360	-1.700800
C	1.128745	0.420506	-0.848554
H	1.284235	0.361388	-1.939862
H	1.736967	-0.365386	-0.381623
C	1.498139	1.823879	-0.356309
P	0.381784	-4.919365	0.205922
C	-0.870394	-6.095729	0.811987
C	0.968483	-5.641063	-1.360872
H	-2.117131	-0.570793	0.030545
C	1.783467	-5.121499	1.352770
H	1.483363	-4.797621	2.360214
H	2.106112	-6.173028	1.391278
H	2.625732	-4.496244	1.022195
H	-1.224989	-5.776132	1.802763
H	-0.447351	-7.108990	0.887312
H	-1.728175	-6.110961	0.123825
H	0.153962	-5.628369	-2.099888
H	1.305780	-6.677868	-1.210052
H	1.803896	-5.041738	-1.751904
H	-1.803847	1.944986	-0.062299
H	1.767645	1.799798	0.721817
H	2.340069	2.316496	-0.863515
C	0.161029	4.019820	-0.160186
C	-1.099943	4.663131	-0.174737
C	1.335712	4.775450	0.070348
C	-1.168756	6.021514	0.033914
H	-2.029367	4.119320	-0.348623
C	1.237310	6.131230	0.283931
H	2.326422	4.319319	0.088890
C	-0.008688	6.766700	0.267074
F	-2.327103	6.661526	0.025097
F	-0.088915	8.057955	0.468966
F	2.310579	6.872789	0.506765

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C2	2.053400
Au1	P11	2.343914
C2	H14	1.103030
C2	C3	1.341070
C3	C5	1.519972
C3	C7	1.515187
C4	C10	1.479596
C4	C5	1.473186
C4	C28	1.425314
C5	H25	1.099549
C5	H6	1.115554
C7	H8	1.103914
C7	C10	1.532388
C7	H9	1.097991
C10	H27	1.099443
C10	H26	1.111562
P11	C15	1.822315
P11	C13	1.822061
P11	C12	1.821839
C12	H20	1.100608
C12	H19	1.099780
C12	H21	1.099812
C13	H23	1.100673
C13	H24	1.100005
C13	H22	1.099886
C15	H17	1.100589
C15	H16	1.099956
C15	H18	1.099834
C28	C29	1.415666
C28	C30	1.415628
C29	H32	1.090778
C29	C31	1.376036
C30	H34	1.090828
C30	C33	1.376023
C31	F36	1.323428
C31	C35	1.398365
C33	F38	1.323432
C33	C35	1.398791
C35	F37	1.309403

Solvation input


CPCM Dielectric	-0.08600807271812Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1357.93734919346025	Eh
Nuclear Repulsion	1716.89400929961153	Eh
Electronic Energy	-3074.74047380387583	Eh
One Electron Energy	-5306.37388069496956	Eh
Two Electron Energy	2231.63340689109373	Eh
Potential Energy	-2616.20868538497825	Eh
Kinetic Energy	1258.27133619151800	Eh
Virial Ratio	2.07920868109704
Dispersion correction	-0.016105977	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.93734919	Eh
Final Single Point Energy	-1357.95432235
CPCM Dielectric	-0.08600807	Eh
Nuclear Repulsion	1716.8940093	Eh
Zero point vibrational energy	0.29464542	Eh
Dispersion correction	-0.016105977	Eh


Total enthalpy	-1357.63635759	Eh
Final Gibbs free energy	-1357.7084913	Eh

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