SP_constrD21_179-0

Title:	SP_constrD21_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503547
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F2LiN2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_constrD21_179-0
N	1.816370	2.093903	-0.837658
O	2.480981	1.394081	0.154054
C	0.453391	2.214557	-0.358550
C	1.901305	1.366097	-2.093203
H	-0.190984	2.454432	-1.218388
C	0.322590	3.321691	0.685332
H	2.960247	1.281615	-2.383176
H	1.476495	0.343293	-2.024392
H	1.369999	1.920551	-2.883353
H	0.590697	4.294814	0.243520
H	-0.708999	3.382296	1.066894
H	0.996913	3.118622	1.530652
C	0.866956	0.085209	0.897777
C	0.003383	0.860731	0.222740
O	1.612030	-0.610220	1.497660
Li	3.338774	-0.206591	0.214564
O	3.368806	-1.636619	-1.064769
O	5.005991	-0.247118	1.140370
C	2.268145	-2.449998	-1.431576
H	1.865993	-2.147606	-2.414708
H	2.568543	-3.511955	-1.477398
H	1.487357	-2.329548	-0.668609
C	4.429568	-1.665220	-2.003577
H	4.080022	-1.340659	-2.999715
H	5.211356	-0.976049	-1.654457
H	4.853334	-2.682044	-2.084505
C	5.859335	-1.360973	1.323864
H	5.993088	-1.578493	2.398661
H	5.391553	-2.227803	0.837100
H	6.848942	-1.176810	0.868191
C	5.475656	0.948169	1.742504
H	6.451679	1.241922	1.316128
H	4.731701	1.729560	1.533974
H	5.582299	0.818500	2.834323
C	-1.396832	0.423881	0.158237
C	-2.391874	1.250667	-0.402222
C	-1.789654	-0.842456	0.653132
C	-3.704877	0.818748	-0.472918
H	-2.174783	2.248940	-0.781535
C	-3.107133	-1.244720	0.591191
H	-1.071779	-1.542965	1.086361
C	-4.099679	-0.430643	0.021100
N	-5.481595	-0.869332	-0.052725
O	-5.941469	-1.462030	0.905570
O	-6.103699	-0.621058	-1.068899
F	-4.618892	1.636852	-0.988857
F	-3.433721	-2.453165	1.043594

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	O2	1.383818
N1	C4	1.453722
N1	C3	1.449763
C3	C6	1.527267
C3	C14	1.540536
C3	H5	1.100945
C4	H7	1.101172
C4	H9	1.101836
C4	H8	1.109652
C6	H10	1.101838
C6	H12	1.100234
C6	H11	1.101562
C13	C14	1.342709
C13	O15	1.182631
C14	C35	1.468196
Li16	O18	1.907452
Li16	O2	1.817036
Li16	O15	2.188812
Li16	O17	1.919004
O17	C19	1.416894
O17	C23	1.416826
O18	C31	1.418401
O18	C27	1.415111
C19	H22	1.098297
C19	H20	1.104407
C19	H21	1.104577
C23	H25	1.099106
C23	H24	1.104452
C23	H26	1.104562
C27	H30	1.104933
C27	H28	1.104714
C27	H29	1.098705
C31	H32	1.104857
C31	H34	1.104652
C31	H33	1.098875
C35	C37	1.415217
C35	C36	1.409893
C36	C38	1.384026
C36	H39	1.089750
C37	C40	1.378914
C37	H41	1.092586
C38	F46	1.330756
C38	C42	1.400321
C40	F47	1.331040
C40	C42	1.404590
C42	N43	1.451754
N43	O45	1.217071
N43	O44	1.217006

Solvation input


CPCM Dielectric	-0.02896317694036Eh
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	-1353.03611453651274	Eh
Nuclear Repulsion	2389.57491620301425	Eh
Electronic Energy	-3742.58097825916639	Eh
One Electron Energy	-6602.78821437255192	Eh
Two Electron Energy	2860.20723611338553	Eh
Potential Energy	-2700.15896096421784	Eh
Kinetic Energy	1347.12284642770510	Eh
Virial Ratio	2.00438955372518

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	61.717332934	-56.097703027	5.619629907
y	4.372412516	-5.747233393	-1.374820877
z	-6.788986399	6.003770446	-0.785215953
μ [Debye]			14.840038290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1353.03611454	Eh
Dispersion correction	-0.09928658	Eh
Final Single Point Energy	-1353.13540112	Eh
CPCM Dielectric	-0.02896318	Eh
Nuclear Repulsion	2389.5749162	Eh

Report data

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