SP_constrD14_179-5

Title:	SP_constrD14_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503528
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23LiN2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_constrD14_179-5
N	1.385389	1.888843	-1.224560
O	2.157157	1.378128	-0.193839
C	0.063094	2.091750	-0.667239
C	1.382096	0.959219	-2.340417
H	-0.637652	2.229339	-1.505214
C	0.022971	3.329951	0.225901
H	2.413937	0.840395	-2.707008
H	0.998574	-0.044225	-2.060535
H	0.766027	1.358776	-3.162438
H	0.276992	4.228766	-0.358827
H	-0.977825	3.467533	0.665024
H	0.752459	3.221303	1.042128
C	0.490488	0.152595	0.856361
C	-0.383673	0.837445	0.113194
O	1.254751	-0.456168	1.518200
Li	2.978187	-0.193120	0.134057
O	3.091540	-1.820258	-0.876159
O	4.584437	-0.049984	1.157057
C	2.011197	-2.682090	-1.187498
H	1.686007	-2.543662	-2.233752
H	2.301544	-3.737335	-1.037900
H	1.177827	-2.440201	-0.514109
C	4.225710	-2.012059	-1.703396
H	3.969329	-1.846733	-2.764926
H	4.992917	-1.285453	-1.400841
H	4.628644	-3.033578	-1.584045
C	5.420690	-1.095670	1.612523
H	5.451266	-1.120713	2.716645
H	5.006861	-2.044170	1.242916
H	6.448928	-0.972713	1.226757
C	4.984406	1.242382	1.582886
H	5.995768	1.480905	1.207203
H	4.257058	1.955439	1.169947
H	4.984459	1.306513	2.685861
C	-1.792150	0.402930	0.139342
C	-2.816792	1.208077	-0.402086
C	-2.165573	-0.838632	0.708053
C	-4.145187	0.798068	-0.381994
H	-2.582994	2.179241	-0.840133
C	-3.485981	-1.257502	0.737467
H	-1.402264	-1.499209	1.129446
C	-4.470655	-0.432161	0.187156
H	-3.755430	-2.219039	1.176617
H	-4.926604	1.432774	-0.802331
N	-5.865634	-0.867319	0.208654
O	-6.125467	-1.946497	0.713031
O	-6.707783	-0.132690	-0.278566

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	1.385223
N1	C4	1.452360
N1	C3	1.449221
C3	H5	1.100989
C3	C6	1.527236
C3	C14	1.543359
C4	H7	1.101455
C4	H9	1.102227
C4	H8	1.110100
C6	H10	1.101954
C6	H12	1.100083
C6	H11	1.101522
C13	C14	1.336216
C13	O15	1.180136
C14	C35	1.474210
Li16	O18	1.909727
Li16	O2	1.802894
Li16	O15	2.226045
Li16	O17	1.918584
O17	C19	1.416625
O17	C23	1.416845
O18	C31	1.418279
O18	C27	1.414294
C19	H22	1.098394
C19	H21	1.104637
C19	H20	1.104336
C23	H25	1.099137
C23	H26	1.104582
C23	H24	1.104495
C27	H30	1.105082
C27	H29	1.098870
C27	H28	1.104829
C31	H32	1.104936
C31	H34	1.104838
C31	H33	1.099092
C35	C37	1.415752
C35	C36	1.411133
C36	C38	1.390376
C36	H39	1.090737
C37	C40	1.385567
C37	H41	1.093881
C38	H44	1.090939
C38	C42	1.394032
C40	H43	1.090875
C40	C42	1.397717
C42	N45	1.461435
N45	O47	1.219130
N45	O46	1.219235

Solvation input


CPCM Dielectric	-0.02768275562055Eh
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	-1154.48794380550316	Eh
Nuclear Repulsion	2051.66961544220658	Eh
Electronic Energy	-3206.12706565170583	Eh
One Electron Energy	-5651.62700995997602	Eh
Two Electron Energy	2445.49994430827019	Eh
Potential Energy	-2303.57897605836661	Eh
Kinetic Energy	1149.09103225286322	Eh
Virial Ratio	2.00469667885412

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	38.784267717	-34.046021032	4.738246685
y	1.117346952	-2.860776226	-1.743429275
z	-6.782175433	6.358925205	-0.423250228
μ [Debye]			12.878081221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.48794381	Eh
Dispersion correction	-0.0979193	Eh
Final Single Point Energy	-1154.58586311	Eh
CPCM Dielectric	-0.02768276	Eh
Nuclear Repulsion	2051.66961544	Eh

Report data

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