SP_D21

Title:	SP_D21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484766
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_D21
N	1.811353	2.149211	-0.831043
O	2.220804	1.151472	0.114668
C	0.372733	2.363941	-0.520137
C	2.029491	1.578715	-2.155187
H	-0.136773	2.579464	-1.473448
C	0.205004	3.551194	0.425947
H	3.097437	1.347264	-2.274546
H	1.433815	0.663227	-2.331896
H	1.753455	2.340186	-2.899060
H	0.566873	4.481178	-0.041642
H	-0.855308	3.683490	0.693001
H	0.771913	3.380636	1.355291
C	1.105412	0.387314	0.490855
C	-0.051085	1.036301	0.076250
O	1.393931	-0.675532	1.078087
Li	3.209351	-0.682894	0.331576
O	3.237566	-1.623912	-1.314485
O	4.927563	-0.507499	1.093745
C	2.119892	-2.355635	-1.793951
H	1.729018	-1.905242	-2.723359
H	2.399569	-3.405456	-1.992135
H	1.342903	-2.323805	-1.018439
C	4.302025	-1.532335	-2.245335
H	3.955620	-1.078483	-3.190492
H	5.084331	-0.897636	-1.806317
H	4.721711	-2.531430	-2.458591
C	5.919035	-1.521210	1.053709
H	6.158210	-1.871644	2.073014
H	5.520934	-2.361820	0.468163
H	6.840129	-1.146590	0.573509
C	5.311340	0.641663	1.834296
H	6.214540	1.101071	1.395639
H	4.481197	1.359959	1.789797
H	5.511736	0.376692	2.887161
C	-1.383442	0.550054	0.221085
C	-2.487886	1.297743	-0.271320
C	-1.661388	-0.697875	0.846652
C	-3.773906	0.822414	-0.139323
H	-2.350871	2.255976	-0.774754
C	-2.953950	-1.156320	0.947171
H	-0.856383	-1.304652	1.261641
C	-4.056968	-0.418536	0.466211
N	-5.406127	-0.910258	0.586648
O	-5.591167	-2.114288	0.506020
O	-6.302848	-0.100765	0.762832
F	-3.166957	-2.319672	1.564903
F	-4.771631	1.546724	-0.647404

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	C4	1.458221
N1	O2	1.434400
N1	C3	1.487414
O2	C13	1.403408
C3	H5	1.102202
C3	C6	1.527343
C3	C14	1.515892
C4	H8	1.106424
C4	H7	1.099238
C4	H9	1.099719
C6	H10	1.102025
C6	H12	1.101888
C6	H11	1.101400
C13	O15	1.248089
C13	C14	1.389448
C14	C35	1.425689
Li16	O18	1.887834
Li16	O2	2.095035
Li16	O17	1.896267
Li16	O15	1.962927
O17	C19	1.419331
O17	C23	1.417018
O18	C31	1.419956
O18	C27	1.418531
C19	H20	1.104281
C19	H21	1.104364
C19	H22	1.098246
C23	H25	1.098900
C23	H24	1.104219
C23	H26	1.104448
C27	H30	1.104240
C27	H28	1.104079
C27	H29	1.099079
C31	H32	1.104195
C31	H34	1.104035
C31	H33	1.098666
C35	C36	1.421724
C35	C37	1.423346
C36	C38	1.377392
C36	H39	1.091068
C37	H41	1.090150
C37	C40	1.375134
C38	F47	1.333502
C38	C42	1.409522
C40	F46	1.334299
C40	C42	1.411487
C42	N43	1.441015
N43	O45	1.220831
N43	O44	1.220831

Solvation input


CPCM Dielectric	-0.03370194010651Eh
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	-1353.09692401509255	Eh
Nuclear Repulsion	2400.44592425253268	Eh
Electronic Energy	-3753.50821619766975	Eh
One Electron Energy	-6625.24155645445171	Eh
Two Electron Energy	2871.73334025678196	Eh
Potential Energy	-2700.28047781141004	Eh
Kinetic Energy	1347.18355379631748	Eh
Virial Ratio	2.00438943171635

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	61.233383610	-52.845122219	8.388261391
y	5.929801830	-5.943622656	-0.013820826
z	-12.444545499	10.425274639	-2.019270860
μ [Debye]			21.930366675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1353.09692402	Eh
Dispersion correction	-0.09703776	Eh
Final Single Point Energy	-1353.19396177	Eh
CPCM Dielectric	-0.03370194	Eh
Nuclear Repulsion	2400.44592425	Eh

Report data

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