D15

Title:	D15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484817
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F3LiNO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
D15
N	1.072317	1.669589	-1.553077
O	1.651770	1.178810	-0.339232
C	-0.367083	1.841099	-1.218276
C	1.298445	0.646616	-2.566873
H	-0.942407	1.599621	-2.127770
C	-0.649759	3.287005	-0.813381
H	2.380415	0.492366	-2.686928
H	0.816858	-0.317860	-2.317876
H	0.892860	1.018692	-3.519202
H	-0.439263	3.979083	-1.645191
H	-1.704458	3.406608	-0.518823
H	-0.021994	3.569862	0.047060
C	0.648297	0.518306	0.411949
C	-0.585931	0.831813	-0.108848
O	1.109990	-0.194801	1.337891
Li	2.843000	-0.325146	0.454730
O	2.907851	-1.843837	-0.686969
O	4.583473	0.263822	0.910989
C	1.846254	-2.782974	-0.750132
H	1.371516	-2.767849	-1.747051
H	2.217178	-3.802762	-0.543912
H	1.106612	-2.500196	0.010929
C	3.909190	-2.046013	-1.667924
H	3.471997	-2.029504	-2.681907
H	4.641848	-1.231840	-1.578894
H	4.420002	-3.013020	-1.512585
C	5.663962	-0.603451	1.211587
H	5.967198	-0.496473	2.267939
H	5.329048	-1.635423	1.036236
H	6.530470	-0.386712	0.562151
C	4.878141	1.638228	1.108225
H	5.718949	1.950530	0.464068
H	3.981480	2.213068	0.838808
H	5.136299	1.833527	2.163898
C	-1.862715	0.326069	0.347672
C	-3.062920	0.696485	-0.302195
C	-1.954027	-0.562906	1.446825
C	-4.279899	0.194346	0.134378
H	-3.068143	1.377380	-1.155479
C	-3.186669	-1.043940	1.852753
H	-1.058352	-0.876629	1.984903
C	-4.370956	-0.680733	1.212866
F	-3.269836	-1.886361	2.894153
F	-5.556502	-1.155479	1.624732
F	-5.414367	0.548869	-0.487789

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C3	1.487743
N1	O2	1.431799
N1	C4	1.457872
O2	C13	1.416861
C3	H5	1.102945
C3	C14	1.515712
C3	C6	1.527904
C4	H7	1.099484
C4	H8	1.106408
C4	H9	1.099941
C6	H11	1.101571
C6	H12	1.102023
C6	H10	1.102356
C13	C14	1.375803
C13	O15	1.256603
C14	C35	1.447192
Li16	O2	2.076364
Li16	O18	1.893225
Li16	O15	1.949432
Li16	O17	1.901080
O17	C19	1.418787
O17	C23	1.416272
O18	C31	1.419409
O18	C27	1.417737
C19	H22	1.098293
C19	H21	1.104572
C19	H20	1.104288
C23	H25	1.098905
C23	H26	1.104609
C23	H24	1.104342
C27	H30	1.104346
C27	H29	1.099037
C27	H28	1.104208
C31	H33	1.098648
C31	H34	1.104189
C31	H32	1.104278
C35	C36	1.414223
C35	C37	1.416599
C36	H39	1.091668
C36	C38	1.387003
C37	C40	1.384044
C37	H41	1.090955
C38	C42	1.391830
C38	F45	1.341565
C40	C42	1.394242
C40	F43	1.342052
C42	F44	1.341841

Solvation input


CPCM Dielectric	-0.02613478559655Eh
Parameters:
Epsilon	7.4257
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
N	1.8900
O	2.2940
C	1.8500
H	1.2000
Li	1.8200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1246.35455927912244	Eh
Nuclear Repulsion	2123.76806051731228	Eh
Electronic Energy	-3370.09674411272408	Eh
One Electron Energy	-5930.93413165851962	Eh
Two Electron Energy	2560.83738754579554	Eh
Potential Energy	-2480.20076904832240	Eh
Kinetic Energy	1233.84620976919996	Eh
Virial Ratio	2.01013768929295

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	57.024373345	-51.249399408	5.774973937
y	5.124409329	-5.997658887	-0.873249558
z	-19.211478004	17.101801092	-2.109676912
μ [Debye]			15.784468458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1246.35455928	Eh
Dispersion correction	-0.09112464	Eh
Final Single Point Energy	-1246.45185553	Eh
CPCM Dielectric	-0.02613479	Eh
Nuclear Repulsion	2123.76806052	Eh
Zero point vibrational energy	0.35503557	Eh


Total enthalpy	-1246.06836825	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04624749	Eh
Rotational entropy	0.01685567	Eh
Translational entropy	0.020618	Eh
Final entropy	0.08372116	Eh
Final Gibbs free energy	-1246.15208941	Eh

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