SP_D19

Title:	SP_D19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484764
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_D19
N	2.023276	2.341613	-0.209943
O	2.394787	1.128789	0.462492
C	0.567718	2.470935	0.066321
C	2.320314	2.138842	-1.623220
H	0.107627	2.927860	-0.824654
C	0.332682	3.367785	1.279858
H	3.395069	1.940061	-1.738713
H	1.742241	1.307098	-2.068326
H	2.080288	3.072031	-2.153045
H	0.706170	4.387163	1.091981
H	-0.742350	3.426268	1.512408
H	0.850695	2.959392	2.162394
C	1.277595	0.298576	0.572289
C	0.130447	1.034323	0.272570
O	1.539341	-0.876784	0.888091
Li	3.403037	-0.715011	0.262239
O	3.493125	-1.187043	-1.571437
O	5.076287	-0.756659	1.125254
C	2.411492	-1.779278	-2.274597
H	2.042104	-1.100967	-3.063643
H	2.724688	-2.732316	-2.736053
H	1.606953	-1.970353	-1.551985
C	4.591607	-0.844483	-2.399676
H	4.274795	-0.156622	-3.203088
H	5.346401	-0.346433	-1.775350
H	5.034641	-1.748382	-2.853776
C	6.082508	-1.719359	0.852547
H	6.270394	-2.347106	1.740989
H	5.728261	-2.356277	0.030007
H	7.022521	-1.224532	0.551453
C	5.401789	0.127078	2.188393
H	6.322206	0.690358	1.955104
H	4.566441	0.830959	2.306565
H	5.544886	-0.432900	3.128932
C	-1.192509	0.525783	0.220688
C	-2.291442	1.363230	-0.114643
C	-1.492270	-0.840851	0.485941
C	-3.592567	0.879047	-0.177505
H	-2.123721	2.417957	-0.338011
C	-2.787325	-1.333558	0.407727
H	-0.684137	-1.518616	0.761745
C	-3.864591	-0.481089	0.079096
N	-5.216329	-0.990815	0.007469
O	-5.371317	-2.193090	-0.126664
O	-6.136766	-0.194236	0.083726
C	-4.607172	1.835476	-0.567168
N	-5.322509	2.679680	-0.904081
C	-2.950359	-2.735975	0.728595
N	-2.960961	-3.855788	1.018105

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	1.458321
N1	O2	1.435664
N1	C3	1.487177
O2	C13	1.396219
C3	C6	1.527172
C3	C14	1.515783
C3	H5	1.101953
C4	H7	1.099068
C4	H9	1.099622
C4	H8	1.106384
C6	H10	1.101782
C6	H12	1.101813
C6	H11	1.101451
C13	O15	1.244875
C13	C14	1.395387
C14	C35	1.418280
Li16	O18	1.883161
Li16	O17	1.895600
Li16	O2	2.110987
Li16	O15	1.972619
O17	C23	1.417741
O17	C19	1.419544
O18	C27	1.419028
O18	C31	1.420284
C19	H22	1.098162
C19	H20	1.104150
C19	H21	1.104226
C23	H26	1.104318
C23	H24	1.104080
C23	H25	1.098886
C27	H29	1.098967
C27	H30	1.104145
C27	H28	1.103946
C31	H34	1.103932
C31	H33	1.098735
C31	H32	1.104027
C35	C37	1.424045
C35	C36	1.421766
C36	C38	1.389716
C36	H39	1.091088
C37	H41	1.090189
C37	C40	1.387820
C38	C46	1.447763
C38	C42	1.410607
C40	C42	1.412517
C40	C48	1.447864
C42	N43	1.446425
N43	O45	1.219655
N43	O44	1.219622
C46	N47	1.156675
C48	N49	1.156680

Solvation input


CPCM Dielectric	-0.04555510163510Eh
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	-1339.12742921199902	Eh
Nuclear Repulsion	2539.58783489903499	Eh
Electronic Energy	-3878.67130528237612	Eh
One Electron Energy	-6871.23352348894787	Eh
Two Electron Energy	2992.56221820657174	Eh
Potential Energy	-2672.11910325776762	Eh
Kinetic Energy	1332.99167404576860	Eh
Virial Ratio	2.00460299586689

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	57.641632230	-47.751364692	9.890267538
y	8.492775539	-7.568784894	0.923990645
z	-7.202675412	5.760507872	-1.442167540
μ [Debye]			25.513245721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1339.12742921	Eh
Dispersion correction	-0.10832315	Eh
Final Single Point Energy	-1339.23575236	Eh
CPCM Dielectric	-0.0455551	Eh
Nuclear Repulsion	2539.5878349	Eh

Report data

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