SP_constrD19_178-5

Title:	SP_constrD19_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503538
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_178-5
N	1.991289	2.174784	-0.575838
O	2.630322	1.332007	0.314381
C	0.632003	2.252809	-0.077653
C	2.064361	1.617497	-1.917382
H	-0.016142	2.603831	-0.895977
C	0.522385	3.219229	1.100139
H	3.121708	1.556069	-2.218508
H	1.623356	0.601567	-1.981846
H	1.542079	2.280472	-2.625305
H	0.791551	4.239007	0.781774
H	-0.503161	3.237251	1.501969
H	1.206223	2.905485	1.902784
C	1.068715	-0.026861	0.874293
C	0.187466	0.835836	0.330851
O	1.819576	-0.802118	1.362308
Li	3.540545	-0.240778	0.144014
O	3.558648	-1.489713	-1.309262
O	5.237394	-0.333364	1.003000
C	2.469328	-2.288760	-1.737045
H	1.999810	-1.862541	-2.641387
H	2.805725	-3.317411	-1.957626
H	1.731227	-2.318785	-0.924459
C	4.573122	-1.346971	-2.288705
H	4.164094	-0.906632	-3.215250
H	5.345708	-0.678667	-1.882847
H	5.028432	-2.325079	-2.525107
C	6.144560	-1.419988	0.996029
H	6.332776	-1.778795	2.023663
H	5.694066	-2.231686	0.408346
H	7.104933	-1.126126	0.535538
C	5.681469	0.787349	1.751108
H	6.627580	1.181239	1.338400
H	4.899510	1.555961	1.678321
H	5.835416	0.512560	2.809855
C	-1.214303	0.422734	0.241376
C	-2.225959	1.327294	-0.137965
C	-1.615345	-0.901909	0.525718
C	-3.562831	0.934298	-0.241826
H	-1.988224	2.369303	-0.349879
C	-2.946611	-1.303658	0.449194
H	-0.875349	-1.653963	0.808893
C	-3.932415	-0.383908	0.055529
N	-5.331112	-0.799373	-0.040465
O	-5.722036	-1.646882	0.737791
O	-6.018690	-0.273306	-0.893072
C	-4.522287	1.953512	-0.606720
N	-5.225415	2.828003	-0.885038
C	-3.235687	-2.692764	0.729662
N	-3.379373	-3.818641	0.949523

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	1.382435
N1	C4	1.454527
N1	C3	1.449805
C3	C6	1.527474
C3	H5	1.101346
C3	C14	1.540228
C4	H8	1.109394
C4	H7	1.101105
C4	H9	1.101576
C6	H11	1.101606
C6	H10	1.101705
C6	H12	1.100140
C13	C14	1.347655
C13	O15	1.184472
C14	C35	1.464109
Li16	O15	2.181989
Li16	O2	1.825153
Li16	O18	1.904134
Li16	O17	1.916293
O17	C19	1.417072
O17	C23	1.417336
O18	C31	1.418755
O18	C27	1.415539
C19	H20	1.104511
C19	H21	1.104510
C19	H22	1.098176
C23	H24	1.104395
C23	H26	1.104486
C23	H25	1.099200
C27	H30	1.104863
C27	H28	1.104626
C27	H29	1.098713
C31	H32	1.104809
C31	H34	1.104606
C31	H33	1.098873
C35	C37	1.412928
C35	C36	1.409105
C36	C38	1.397304
C36	H39	1.089591
C37	H41	1.092414
C37	C40	1.392669
C38	C46	1.446548
C38	C42	1.400957
C40	C42	1.404536
C40	C48	1.446320
C42	N43	1.462251
N43	O45	1.215092
N43	O44	1.215227
C46	N47	1.156107
C48	N49	1.156107

Solvation input


CPCM Dielectric	-0.04163746256328Eh
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	-1339.06435741091263	Eh
Nuclear Repulsion	2526.08971464426168	Eh
Electronic Energy	-3865.11391754572787	Eh
One Electron Energy	-6843.67994022576386	Eh
Two Electron Energy	2978.56602268003599	Eh
Potential Energy	-2671.98715573232039	Eh
Kinetic Energy	1332.92279832140798	Eh
Virial Ratio	2.00460758799927

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	58.129370021	-51.123928666	7.005441355
y	5.053143610	-5.880167824	-0.827024214
z	-7.366472403	6.310262686	-1.056209717
μ [Debye]			18.129944477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1339.06435741	Eh
Dispersion correction	-0.11055114	Eh
Final Single Point Energy	-1339.17490855	Eh
CPCM Dielectric	-0.04163746	Eh
Nuclear Repulsion	2526.08971464	Eh

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