SP_constrD21_178-0

Title:	SP_constrD21_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503545
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_178-0
N	1.803594	2.095661	-0.791257
O	2.425756	1.373106	0.210970
C	0.426686	2.210162	-0.348215
C	1.924196	1.386290	-2.055150
H	-0.199343	2.442542	-1.223688
C	0.263526	3.318292	0.690327
H	2.991355	1.297301	-2.311408
H	1.487451	0.367253	-2.016757
H	1.424702	1.959279	-2.852529
H	0.529481	4.293741	0.252357
H	-0.775744	3.368410	1.051890
H	0.923036	3.123687	1.549286
C	0.866285	0.081957	0.896442
C	-0.010831	0.852181	0.226486
O	1.608328	-0.621601	1.497691
Li	3.321840	-0.217576	0.253240
O	3.349437	-1.630816	-1.045228
O	5.026486	-0.221591	1.107996
C	2.253010	-2.453681	-1.403948
H	1.821277	-2.134743	-2.369226
H	2.569444	-3.508976	-1.483104
H	1.490614	-2.364748	-0.618550
C	4.393241	-1.632776	-2.003340
H	4.019915	-1.308524	-2.990889
H	5.167869	-0.931159	-1.663408
H	4.834457	-2.640860	-2.098952
C	5.891578	-1.328035	1.282960
H	6.064091	-1.523526	2.356435
H	5.411430	-2.206400	0.830037
H	6.863569	-1.148456	0.789279
C	5.515130	0.988927	1.662924
H	6.471787	1.275509	1.190442
H	4.760355	1.763151	1.467118
H	5.666493	0.885088	2.752192
C	-1.406530	0.405564	0.163032
C	-2.406357	1.218292	-0.410587
C	-1.792384	-0.858228	0.670802
C	-3.715621	0.775864	-0.481500
H	-2.194967	2.213553	-0.800912
C	-3.106273	-1.271254	0.607529
H	-1.070991	-1.547662	1.115707
C	-4.103311	-0.471238	0.024656
N	-5.481223	-0.920900	-0.049369
O	-5.938886	-1.511863	0.911244
O	-6.103536	-0.683203	-1.068121
F	-4.633545	1.581878	-1.009761
F	-3.425131	-2.477364	1.071928

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	1.383340
N1	C4	1.454365
N1	C3	1.450956
C3	C6	1.527463
C3	C14	1.538121
C3	H5	1.101075
C4	H7	1.101097
C4	H9	1.101646
C4	H8	1.109350
C6	H10	1.101840
C6	H12	1.100289
C6	H11	1.101509
C13	C14	1.345889
C13	O15	1.186222
C14	C35	1.466789
Li16	O18	1.906946
Li16	O2	1.826204
Li16	O15	2.155926
Li16	O17	1.919382
O17	C19	1.417018
O17	C23	1.416866
O18	C31	1.418475
O18	C27	1.415350
C19	H22	1.098183
C19	H20	1.104480
C19	H21	1.104556
C23	H25	1.099031
C23	H24	1.104430
C23	H26	1.104557
C27	H30	1.104869
C27	H28	1.104684
C27	H29	1.098729
C31	H32	1.104790
C31	H34	1.104626
C31	H33	1.098839
C35	C37	1.415586
C35	C36	1.410397
C36	C38	1.383815
C36	H39	1.089763
C37	C40	1.378731
C37	H41	1.092551
C38	F46	1.330903
C38	C42	1.400629
C40	F47	1.331179
C40	C42	1.404938
C42	N43	1.451316
N43	O45	1.217222
N43	O44	1.217157

Solvation input


CPCM Dielectric	-0.02877902527378Eh
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	-1353.03706258807529	Eh
Nuclear Repulsion	2391.54558816166900	Eh
Electronic Energy	-3744.55279510977107	Eh
One Electron Energy	-6606.78627757871072	Eh
Two Electron Energy	2862.23348246893966	Eh
Potential Energy	-2700.16322415051673	Eh
Kinetic Energy	1347.12616156244144	Eh
Virial Ratio	2.00438778578747

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	61.799389731	-56.003448952	5.795940780
y	4.998014833	-6.214923562	-1.216908729
z	-7.089531261	6.191206941	-0.898324320
μ [Debye]			15.225514923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1353.03706259	Eh
Dispersion correction	-0.09942498	Eh
Final Single Point Energy	-1353.13648756	Eh
CPCM Dielectric	-0.02877903	Eh
Nuclear Repulsion	2391.54558816	Eh

Report data

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