SP_constrD2_178-0

Title:	SP_constrD2_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503549
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23ClLiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD2_178-0
N	1.224895	1.510450	-1.464077
O	2.029065	1.075240	-0.424064
C	-0.008212	1.956287	-0.842914
C	1.011810	0.423428	-2.404102
H	-0.776368	2.032068	-1.628941
C	0.171247	3.324999	-0.188042
H	1.984516	0.119026	-2.821391
H	0.545227	-0.466238	-1.932242
H	0.370367	0.763852	-3.233329
H	0.444515	4.077377	-0.945641
H	-0.755374	3.649897	0.311008
H	0.973489	3.272430	0.562985
C	0.396186	0.245768	0.928997
C	-0.485170	0.912590	0.184657
O	1.149992	-0.361384	1.615787
Li	2.701528	-0.505914	0.129944
O	2.548027	-2.259393	-0.641360
O	4.457529	-0.400505	0.880637
C	1.366794	-3.039379	-0.684006
H	0.913815	-3.013573	-1.691005
H	1.584088	-4.088595	-0.414756
H	0.658095	-2.620562	0.043015
C	3.535056	-2.673630	-1.568470
H	3.144373	-2.636634	-2.601041
H	4.389851	-1.988047	-1.482260
H	3.872627	-3.702173	-1.348023
C	5.244557	-1.455423	1.397537
H	5.432658	-1.312626	2.476931
H	4.690933	-2.393056	1.250148
H	6.213241	-1.518163	0.869412
C	5.045470	0.882943	1.014348
H	6.008253	0.928804	0.474009
H	4.341189	1.605143	0.578248
H	5.217099	1.124586	2.078730
C	-1.930151	0.679988	0.431442
C	-2.912453	1.528698	-0.110610
C	-2.373810	-0.402015	1.220973
C	-4.272021	1.311133	0.120685
H	-2.625510	2.386848	-0.721220
C	-3.725321	-0.626824	1.462992
H	-1.647600	-1.096141	1.655450
C	-4.672749	0.234737	0.907271
H	-4.044884	-1.472465	2.076740
H	-5.018376	1.983597	-0.309104
Cl	-6.369195	-0.041821	1.200285

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	1.452814
N1	O2	1.384819
N1	C3	1.450919
O2	Li16	1.805320
C3	C6	1.527886
C3	H5	1.101656
C3	C14	1.540355
C4	H7	1.101339
C4	H9	1.102250
C4	H8	1.109891
C6	H12	1.100181
C6	H11	1.101470
C6	H10	1.102136
C13	C14	1.332472
C13	O15	1.186818
C14	C35	1.484243
Li16	O15	2.153110
Li16	O18	1.912640
Li16	O17	1.921760
O17	C23	1.416104
O17	C19	1.416160
O18	C31	1.418024
O18	C27	1.414019
C19	H21	1.104792
C19	H22	1.098281
C19	H20	1.104492
C23	H25	1.099150
C23	H26	1.104741
C23	H24	1.104629
C27	H28	1.104927
C27	H30	1.105080
C27	H29	1.098808
C31	H33	1.098985
C31	H34	1.104879
C31	H32	1.104998
C35	C37	1.411001
C35	C36	1.406786
C36	C38	1.396158
C36	H39	1.091605
C37	C40	1.391292
C37	H41	1.094515
C38	H44	1.092690
C38	C42	1.392095
C40	H43	1.092665
C40	C42	1.395970
C42	Cl45	1.743637

Solvation input


CPCM Dielectric	-0.02475219620436Eh
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
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1409.48243472932700	Eh
Nuclear Repulsion	1915.35683416718280	Eh
Electronic Energy	-3324.81130635823956	Eh
One Electron Energy	-5736.37939330479912	Eh
Two Electron Energy	2411.56808694655956	Eh
Potential Energy	-2813.50786859605614	Eh
Kinetic Energy	1404.02543386672892	Eh
Virial Ratio	2.00388668234276

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	42.061166883	-39.306557705	2.754609178
y	-4.830157044	2.291345873	-2.538811171
z	-11.736491619	11.347804176	-0.388687444
μ [Debye]			9.573003778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1409.48243473	Eh
Dispersion correction	-0.09649167	Eh
Final Single Point Energy	-1409.5789264	Eh
CPCM Dielectric	-0.0247522	Eh
Nuclear Repulsion	1915.35683417	Eh

Report data

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