IRC_TSCD18

Title:	IRC_TSCD18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484795
Program:	Orca 6.1.x - CURRENT
Author:	Garcia Padilla, Eduardo
Formula:	C17H29LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

53
IRC_TSCD18
N	1.260760	1.429634	-1.439261
O	2.500631	0.964442	-1.166772
C	0.644098	2.204320	-0.543995
C	0.486095	0.587093	-2.323390
H	-0.337161	2.554036	-0.878953
C	1.470451	3.177408	0.248507
H	1.055549	0.415967	-3.249360
H	0.286006	-0.389404	-1.845590
H	-0.471532	1.070183	-2.567382
H	1.942810	3.895328	-0.443422
H	0.835225	3.730007	0.954366
H	2.273327	2.671455	0.801107
C	0.861728	0.543568	1.519159
C	-0.149224	0.977811	0.880965
O	1.927502	0.256361	2.020891
Li	2.859168	-0.184808	0.251023
O	2.255211	-2.003987	-0.084785
O	4.800359	-0.132804	0.530898
C	1.776493	-2.932424	0.867553
H	0.782333	-3.316792	0.575430
H	2.471600	-3.785984	0.970059
H	1.696228	-2.412501	1.831436
C	2.347408	-2.524611	-1.396300
H	1.358751	-2.865192	-1.754099
H	2.708239	-1.718096	-2.048798
H	3.050738	-3.376707	-1.434432
C	5.524397	-0.693439	-0.549157
H	6.604076	-0.732215	-0.317818
H	5.157117	-1.717571	-0.703696
H	5.373862	-0.107544	-1.473633
C	5.231349	1.174345	0.869278
H	5.118885	1.861795	0.012637
H	4.606789	1.525591	1.702457
H	6.288388	1.163857	1.191229
C	-1.531270	0.571034	0.619907
C	-2.535372	1.505252	0.318314
C	-1.918313	-0.782467	0.639368
C	-3.849182	1.121594	0.048641
H	-2.289622	2.571885	0.307446
C	-3.224755	-1.183457	0.376454
H	-1.165451	-1.543893	0.868806
C	-4.230989	-0.239297	0.058136
H	-3.458568	-2.248277	0.414236
H	-4.581928	1.899526	-0.169877
N	-5.527012	-0.632582	-0.230160
C	-6.563463	0.371803	-0.349615
C	-5.916337	-2.010506	-0.013652
H	-7.515117	-0.119538	-0.591965
H	-6.704773	0.954683	0.581814
H	-6.343272	1.084846	-1.161911
H	-6.964237	-2.139935	-0.315331
H	-5.309865	-2.701936	-0.622357
H	-5.822371	-2.322048	1.045380

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	1.352011
N1	C3	1.334883
N1	C4	1.446259
C3	H5	1.094243
C3	C6	1.502604
C4	H9	1.099981
C4	H8	1.105384
C4	H7	1.100446
C6	H11	1.098688
C6	H12	1.098164
C6	H10	1.103312
C13	O15	1.212476
C13	C14	1.271960
C14	C35	1.464128
Li16	O18	1.961952
Li16	O17	1.946007
Li16	O2	1.859964
Li16	O15	2.048186
O17	C19	1.413547
O17	C23	1.414080
O18	C27	1.416002
O18	C31	1.417354
C19	H21	1.105552
C19	H22	1.098104
C19	H20	1.105183
C23	H26	1.105529
C23	H25	1.098371
C23	H24	1.105196
C27	H30	1.104803
C27	H28	1.104866
C27	H29	1.098919
C31	H33	1.098925
C31	H34	1.105031
C31	H32	1.104115
C35	C36	1.404259
C35	C37	1.407887
C36	C38	1.394996
C36	H39	1.094631
C37	H41	1.095086
C37	C40	1.391656
C38	H44	1.090800
C38	C42	1.413468
C40	C42	1.416076
C40	H43	1.090843
C42	N45	1.384725
N45	C46	1.448202
N45	C47	1.448145
C46	H50	1.103059
C46	H49	1.107826
C46	H48	1.098087
C47	H51	1.098115
C47	H52	1.102908
C47	H53	1.107897

Solvation input


CPCM Dielectric	-0.02493287035505Eh
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	-1082.73258559227179	Eh
Nuclear Repulsion	2105.13992723630645	Eh
Electronic Energy	-3187.84456561217849	Eh
One Electron Energy	-5658.53146330420805	Eh
Two Electron Energy	2470.68689769202956	Eh
Potential Energy	-2152.66386039628196	Eh
Kinetic Energy	1069.93127480401017	Eh
Virial Ratio	2.01196461033500

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.202712971	1.818922166	-0.383790805
y	-6.481930222	4.854019967	-1.627910254
z	-8.498087361	7.285775197	-1.212312164
μ [Debye]			5.250574577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1082.73258559	Eh
Dispersion correction	-0.10816974	Eh
Final Single Point Energy	-1082.84075533	Eh
CPCM Dielectric	-0.02493287	Eh
Nuclear Repulsion	2105.13992724	Eh

Report data

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