SP_constrD19

Title:	SP_constrD19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484786
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21LiN4O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

49
SP_constrD19
N	1.951479	2.188552	-0.690361
O	2.696413	1.401891	0.170331
C	0.628147	2.247865	-0.106342
C	1.949150	1.597065	-2.017703
H	-0.067867	2.604330	-0.881632
C	0.583891	3.202010	1.085262
H	2.983268	1.567206	-2.395260
H	1.548902	0.561886	-2.022528
H	1.347950	2.215222	-2.703778
H	0.840933	4.223696	0.763003
H	-0.419629	3.219476	1.539405
H	1.307696	2.877740	1.847379
C	1.063145	-0.031919	0.851921
C	0.185996	0.828923	0.313872
O	1.833517	-0.787226	1.325219
Li	3.574107	-0.169308	0.026892
O	3.632217	-1.475062	-1.372099
O	5.199493	-0.302167	1.012608
C	2.540093	-2.243896	-1.845089
H	2.157494	-1.839299	-2.798829
H	2.842626	-3.295410	-1.995986
H	1.744265	-2.204494	-1.089091
C	4.721777	-1.422226	-2.277081
H	4.407145	-0.992075	-3.244455
H	5.499342	-0.783203	-1.835119
H	5.137009	-2.431188	-2.448698
C	6.067001	-1.416080	1.107523
H	6.157223	-1.753607	2.155488
H	5.639906	-2.228831	0.503971
H	7.071634	-1.165128	0.721991
C	5.609457	0.819823	1.777856
H	6.599355	1.179153	1.443729
H	4.858505	1.607198	1.623299
H	5.662169	0.560909	2.850459
C	-1.219425	0.415639	0.243598
C	-2.239182	1.336436	-0.064949
C	-1.610967	-0.919907	0.481178
C	-3.579609	0.948556	-0.142560
H	-2.006255	2.386756	-0.237593
C	-2.945465	-1.317321	0.432821
H	-0.863000	-1.684695	0.702883
C	-3.940407	-0.380405	0.111828
N	-5.343252	-0.791171	0.043879
O	-5.716419	-1.648802	0.819224
O	-6.049062	-0.250414	-0.783844
C	-4.551556	1.980450	-0.430739
N	-5.268088	2.861605	-0.646635
C	-3.232078	-2.715976	0.663346
N	-3.378563	-3.849066	0.839830

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	1.383674
N1	C4	1.453169
N1	C3	1.447689
C3	C6	1.527178
C3	H5	1.101171
C3	C14	1.544498
C4	H8	1.109873
C4	H7	1.101291
C4	H9	1.101934
C6	H10	1.101709
C6	H12	1.099940
C6	H11	1.101637
C13	C14	1.341617
C13	O15	1.178123
C14	C35	1.466612
Li16	O2	1.805433
Li16	O18	1.905562
Li16	O17	1.914562
O17	C19	1.416884
O17	C23	1.417366
O18	C31	1.418639
O18	C27	1.415055
C19	H20	1.104401
C19	H21	1.104526
C19	H22	1.098375
C23	H24	1.104462
C23	H26	1.104479
C23	H25	1.099222
C27	H30	1.104943
C27	H28	1.104670
C27	H29	1.098749
C31	H32	1.104833
C31	H34	1.104668
C31	H33	1.098989
C35	C37	1.411890
C35	C36	1.408181
C36	C38	1.397576
C36	H39	1.089602
C37	H41	1.092478
C37	C40	1.393256
C38	C46	1.446559
C38	C42	1.400366
C40	C42	1.403837
C40	C48	1.446210
C42	N43	1.463325
N43	O45	1.214789
N43	O44	1.214885
C46	N47	1.156055
C48	N49	1.156070

Solvation input


CPCM Dielectric	-0.04219068626887Eh
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

Total SCF energy

	Value	Units
Total Energy	-1339.06314556648863	Eh
Nuclear Repulsion	2520.53214533922119	Eh
Electronic Energy	-3859.55455913078322	Eh
One Electron Energy	-6832.48807130533896	Eh
Two Electron Energy	2972.93351217455574	Eh
Potential Energy	-2671.98050024832992	Eh
Kinetic Energy	1332.91735468184152	Eh
Virial Ratio	2.00461078165354

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	58.096329191	-51.360061473	6.736267718
y	4.671527958	-5.725815613	-1.054287654
z	-7.402966290	6.462862046	-0.940104245
μ [Debye]			17.494629180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1339.06314557	Eh
Dispersion correction	-0.1102195	Eh
Final Single Point Energy	-1339.17336506	Eh
CPCM Dielectric	-0.04219069	Eh
Nuclear Repulsion	2520.53214534	Eh

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