SP_constrD19_178-0

Title:	SP_constrD19_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503537
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_178-0
N	1.951355	2.142961	-0.644871
O	2.583241	1.279373	0.229366
C	0.597943	2.226042	-0.130360
C	2.006028	1.600175	-1.993561
H	-0.059284	2.584229	-0.938430
C	0.509783	3.186328	1.054548
H	3.059781	1.527171	-2.304337
H	1.550672	0.591239	-2.065686
H	1.486944	2.278890	-2.688704
H	0.774563	4.207579	0.737288
H	-0.508207	3.203948	1.474997
H	1.207027	2.866927	1.843259
C	1.058491	-0.073126	0.764985
C	0.160154	0.807542	0.276124
O	1.817028	-0.871101	1.207491
Li	3.547820	-0.263325	0.063608
O	3.683613	-1.458166	-1.425012
O	5.197450	-0.324721	1.016823
C	2.622907	-2.238155	-1.948791
H	2.253034	-1.811809	-2.898101
H	2.955452	-3.276480	-2.126095
H	1.809232	-2.242568	-1.211047
C	4.792402	-1.347824	-2.300379
H	4.488044	-0.902402	-3.264085
H	5.538358	-0.697112	-1.822838
H	5.242923	-2.338652	-2.488067
C	6.100711	-1.411587	1.096394
H	6.200562	-1.761381	2.139409
H	5.701126	-2.228892	0.480234
H	7.097033	-1.122437	0.716426
C	5.577991	0.801606	1.791046
H	6.552561	1.196129	1.451868
H	4.801364	1.566613	1.653335
H	5.648745	0.533236	2.860250
C	-1.247692	0.409534	0.242990
C	-2.264552	1.323660	-0.098906
C	-1.651659	-0.909461	0.550526
C	-3.608911	0.945764	-0.144112
H	-2.024310	2.361591	-0.327304
C	-2.989239	-1.296351	0.530566
H	-0.908326	-1.668022	0.806666
C	-3.980283	-0.367059	0.174055
N	-5.386011	-0.767172	0.136959
O	-5.756360	-1.600321	0.940409
O	-6.099756	-0.243979	-0.695877
C	-4.572445	1.974357	-0.470237
N	-5.279178	2.854556	-0.719987
C	-3.283309	-2.680533	0.829167
N	-3.433245	-3.803388	1.060080

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	1.381794
N1	C4	1.454844
N1	C3	1.450292
C3	C6	1.527720
C3	H5	1.101464
C3	C14	1.539166
C4	H8	1.109280
C4	H7	1.101048
C4	H9	1.101511
C6	H10	1.101688
C6	H12	1.100105
C6	H11	1.101540
C13	C14	1.349656
C13	O15	1.186572
C14	C35	1.463400
Li16	O15	2.161828
Li16	O2	1.826966
Li16	O18	1.906218
Li16	O17	1.913655
O17	C19	1.416977
O17	C23	1.416988
O18	C31	1.418748
O18	C27	1.415447
C19	H20	1.104430
C19	H21	1.104600
C19	H22	1.098341
C23	H24	1.104429
C23	H26	1.104507
C23	H25	1.099055
C27	H30	1.104826
C27	H28	1.104630
C27	H29	1.098776
C31	H32	1.104752
C31	H34	1.104638
C31	H33	1.098795
C35	C37	1.413335
C35	C36	1.409441
C36	C38	1.397194
C36	H39	1.089579
C37	H41	1.092505
C37	C40	1.392553
C38	C46	1.446637
C38	C42	1.400947
C40	C42	1.404582
C40	C48	1.446236
C42	N43	1.462032
N43	O45	1.215228
N43	O44	1.215248
C46	N47	1.156113
C48	N49	1.156116

Solvation input


CPCM Dielectric	-0.04115849915319Eh
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	-1339.06522499526045	Eh
Nuclear Repulsion	2520.03607512166809	Eh
Electronic Energy	-3859.06165800614053	Eh
One Electron Energy	-6831.70837679596298	Eh
Two Electron Energy	2972.64671878982244	Eh
Potential Energy	-2671.98829599338751	Eh
Kinetic Energy	1332.92307099812729	Eh
Virial Ratio	2.00460803337475

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	58.826325922	-51.615033890	7.211292032
y	5.098757907	-5.857272583	-0.758514677
z	-8.162514981	6.981028915	-1.181486066
μ [Debye]			18.673824896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1339.065225	Eh
Dispersion correction	-0.11015169	Eh
Final Single Point Energy	-1339.17537668	Eh
CPCM Dielectric	-0.0411585	Eh
Nuclear Repulsion	2520.03607512	Eh

Report data

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