SP_constrD15_178-5

Title:	SP_constrD15_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503530
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F3LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD15_178-5
N	-0.090178	-0.267525	-2.067264
O	1.119550	-0.604028	-1.480631
C	-0.528978	0.954779	-1.422147
C	-1.032443	-1.357293	-1.892865
H	-1.586496	1.108708	-1.688814
C	0.284141	2.154163	-1.905858
H	-0.664072	-2.239064	-2.440204
H	-1.162155	-1.641396	-0.826454
H	-2.014294	-1.078608	-2.309644
H	0.167726	2.279114	-2.994606
H	-0.044942	3.080559	-1.409057
H	1.349150	1.995514	-1.680787
C	0.546464	0.169174	0.698523
C	-0.455259	0.823350	0.111647
O	1.424605	-0.394790	1.243606
Li	1.876752	-1.941944	-0.584320
O	1.305901	-3.610507	0.155754
O	3.777873	-1.807677	-0.389627
C	1.414731	-3.841873	1.549750
H	0.432176	-3.732337	2.042376
H	1.808718	-4.854874	1.745945
H	2.108067	-3.097959	1.964546
C	0.454050	-4.527578	-0.508546
H	-0.582241	-4.445302	-0.135178
H	0.473786	-4.291131	-1.581141
H	0.809559	-5.562783	-0.360726
C	4.661244	-2.723610	0.227274
H	4.901838	-2.406905	1.258451
H	4.165553	-3.703925	0.254141
H	5.599811	-2.809711	-0.349066
C	4.303320	-0.496662	-0.519936
H	5.205353	-0.501648	-1.157588
H	3.522785	0.118832	-0.988461
H	4.562336	-0.078668	0.469100
C	-1.447455	1.487236	0.988663
C	-2.362988	2.419253	0.467289
C	-1.501257	1.206937	2.370644
C	-3.285547	3.036107	1.303066
H	-2.376458	2.698358	-0.586747
C	-2.427794	1.842811	3.179705
H	-0.831086	0.483040	2.841110
C	-3.337651	2.765155	2.665446
F	-2.476226	1.572855	4.489568
F	-4.231123	3.366318	3.458102
F	-4.153030	3.923011	0.800872

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	1.450086
N1	C4	1.451163
N1	O2	1.385934
C3	C6	1.527632
C3	C14	1.541179
C3	H5	1.101431
C4	H7	1.101271
C4	H9	1.102452
C4	H8	1.111203
C6	H12	1.100032
C6	H11	1.101506
C6	H10	1.102061
C13	O15	1.177413
C13	C14	1.332598
C14	C35	1.481335
Li16	O2	1.779536
Li16	O18	1.915775
Li16	O17	1.912507
O17	C23	1.417026
O17	C19	1.417251
O18	C31	1.418392
O18	C27	1.414159
C19	H21	1.104486
C19	H20	1.104578
C19	H22	1.098262
C23	H26	1.104485
C23	H25	1.098525
C23	H24	1.104569
C27	H28	1.105221
C27	H29	1.098840
C27	H30	1.104758
C31	H34	1.104536
C31	H33	1.098901
C31	H32	1.104667
C35	C36	1.406658
C35	C37	1.411146
C36	C38	1.389297
C36	H39	1.090446
C37	H41	1.092929
C37	C40	1.384697
C38	C42	1.390039
C38	F45	1.338404
C40	F43	1.338269
C40	C42	1.393923
C42	F44	1.337158

Solvation input


CPCM Dielectric	-0.02469719205523Eh
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	-1247.70572927068361	Eh
Nuclear Repulsion	2104.78107522248229	Eh
Electronic Energy	-3352.46261061180530	Eh
One Electron Energy	-5894.71898602233159	Eh
Two Electron Energy	2542.25637541052629	Eh
Potential Energy	-2489.87349099777157	Eh
Kinetic Energy	1242.16776172708796	Eh
Virial Ratio	2.00445830886473

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	37.601756441	-35.270866533	2.330889909
y	-36.621568440	33.132534418	-3.489034023
z	-24.690778716	25.073486002	0.382707285
μ [Debye]			10.709651353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.70572927	Eh
Dispersion correction	-0.09249325	Eh
Final Single Point Energy	-1247.79822252	Eh
CPCM Dielectric	-0.02469719	Eh
Nuclear Repulsion	2104.78107522	Eh

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