constrD21_179-0

Title:	constrD21_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503503
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F2LiN2O6
Calculation type:	Geometry optimization Restricted
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
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	-0.02890813221272Eh
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

Restrictions in the Geometry Optimization

Total SCF energy

	Value	Units
Total Energy	-1351.53028272399411	Eh
Nuclear Repulsion	2386.99241103949589	Eh
Electronic Energy	-3738.49263387418841	Eh
One Electron Energy	-6594.59655992601802	Eh
Two Electron Energy	2856.10392605182960	Eh
Potential Energy	-2689.54633178940412	Eh
Kinetic Energy	1338.01604906541002	Eh
Virial Ratio	2.01010020295947

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	61.717332934	-56.007561096	5.709771838
y	4.372412516	-5.652492581	-1.280080065
z	-6.788986399	5.847476272	-0.941510126
μ [Debye]			15.064638858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1351.53028272	Eh
Dispersion correction	-0.09928658	Eh
Final Single Point Energy	-1351.62948788	Eh
CPCM Dielectric	-0.02890813	Eh
Nuclear Repulsion	2386.99241104	Eh

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