IRC_TSCD0

Title:	IRC_TSCD0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484792
Program:	Orca 6.1.x - CURRENT
Author:	Garcia Padilla, Eduardo
Formula:	C15H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
IRC_TSCD0
N	0.143163	1.170477	-1.595488
O	1.434118	1.031709	-1.220599
C	-0.681609	1.888242	-0.829490
C	-0.374643	0.070966	-2.379628
H	-1.693040	1.965625	-1.239827
C	-0.137601	3.109940	-0.144327
H	0.279147	-0.091180	-3.249534
H	-0.395827	-0.854204	-1.774634
H	-1.393814	0.297155	-2.726059
H	0.197858	3.831031	-0.909065
H	-0.916785	3.581441	0.470164
H	0.727886	2.867468	0.486698
C	-0.209343	0.542136	1.427077
C	-1.256550	0.698314	0.718057
O	0.858236	0.528479	1.993213
Li	1.974930	0.129104	0.307236
O	1.790452	-1.800222	0.164700
O	3.835512	0.637958	0.646123
C	1.472662	-2.704241	1.204476
H	0.598510	-3.323130	0.932264
H	2.327135	-3.371179	1.421492
H	1.236067	-2.115101	2.100381
C	2.064041	-2.426257	-1.073767
H	1.191705	-3.009732	-1.419961
H	2.282351	-1.636275	-1.805079
H	2.933025	-3.104253	-0.989428
C	4.733830	0.103219	-0.309420
H	5.779455	0.323375	-0.028698
H	4.593047	-0.986430	-0.329436
H	4.535749	0.516422	-1.314818
C	3.965069	2.040675	0.805720
H	3.761571	2.566596	-0.143471
H	3.234395	2.359284	1.562202
H	4.980688	2.299272	1.155647
C	-2.516429	-0.014785	0.515299
C	-3.666790	0.653558	0.056579
C	-2.612037	-1.401987	0.755747
C	-4.863897	-0.035735	-0.152990
H	-3.625553	1.731616	-0.125002
C	-3.808528	-2.086745	0.550865
H	-1.724309	-1.939642	1.103788
C	-4.942751	-1.408109	0.091753
H	-5.744875	0.508911	-0.506849
H	-3.855864	-3.162514	0.747201
H	-5.880806	-1.946584	-0.072292

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	C3	1.334986
N1	C4	1.446348
N1	O2	1.351430
C3	C6	1.502644
C3	H5	1.094238
C4	H7	1.100213
C4	H9	1.099948
C4	H8	1.105625
C6	H10	1.103326
C6	H11	1.098654
C6	H12	1.098204
C13	C14	1.274262
C13	O15	1.208479
C14	C35	1.461819
Li16	O18	1.958454
Li16	O2	1.855115
Li16	O15	2.061316
Li16	O17	1.943360
O17	C19	1.413993
O17	C23	1.414416
O18	C31	1.417699
O18	C27	1.416327
C19	H21	1.105453
C19	H22	1.098048
C19	H20	1.105108
C23	H25	1.098430
C23	H24	1.105108
C23	H26	1.105407
C27	H29	1.098888
C27	H30	1.104897
C27	H28	1.104810
C31	H34	1.104900
C31	H33	1.098936
C31	H32	1.104069
C35	C37	1.411129
C35	C36	1.407280
C36	H39	1.094021
C36	C38	1.397179
C37	H41	1.094654
C37	C40	1.393722
C38	H43	1.094522
C38	C42	1.396255
C40	C42	1.399211
C40	H44	1.094563
C42	H45	1.093990

Solvation input


CPCM Dielectric	-0.02109243406548Eh
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	-948.80640173462427	Eh
Nuclear Repulsion	1710.21145717608351	Eh
Electronic Energy	-2658.99398403356736	Eh
One Electron Energy	-4690.20163182983197	Eh
Two Electron Energy	2031.20764779626484	Eh
Potential Energy	-1886.56227849509150	Eh
Kinetic Energy	937.75587676046734	Eh
Virial Ratio	2.01178401036774

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.838067861	-9.644348545	1.193719316
y	-3.323541244	2.041319603	-1.282221641
z	-7.493778406	6.549688044	-0.944090362
μ [Debye]			5.058347100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-948.80640173	Eh
Dispersion correction	-0.09246178	Eh
Final Single Point Energy	-948.89886351	Eh
CPCM Dielectric	-0.02109243	Eh
Nuclear Repulsion	1710.21145718	Eh

Report data

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