TSCD1

Title:	TSCD1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484826
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C9H20LiNO4
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
TSCD1
N	-1.781720	-0.481220	-1.299247
O	-0.592736	0.144523	-1.218926
C	-2.769977	-0.118834	-0.487683
C	-1.715042	-1.831301	-1.813307
H	-3.700525	-0.668579	-0.655768
C	-2.888820	1.326441	-0.096736
H	-1.210329	-1.822133	-2.790737
H	-1.136842	-2.470547	-1.119895
H	-2.727113	-2.245428	-1.928819
H	-3.079320	1.929231	-1.001678
H	-3.723252	1.465408	0.603932
H	-1.962663	1.696497	0.362642
C	-1.334767	-0.540518	1.809184
C	-2.422845	-1.007882	1.357683
H	-3.107108	-1.818846	1.579154
O	-0.297305	0.030557	2.082908
Li	0.545328	0.145684	0.251867
O	1.826996	-1.303173	0.158724
O	1.638847	1.775834	0.209633
C	2.734597	-1.597382	1.200426
H	2.686246	-2.666741	1.475930
H	3.770532	-1.350967	0.902967
H	2.453710	-0.989001	2.071130
C	2.061735	-2.022445	-1.035370
H	1.896572	-3.104788	-0.881860
H	1.353969	-1.647108	-1.786365
H	3.096546	-1.868023	-1.392703
C	2.400312	1.867629	-0.980148
H	3.177439	2.647771	-0.888625
H	2.884976	0.894524	-1.141158
H	1.755347	2.099261	-1.846567
C	0.955273	2.974030	0.527848
H	0.261218	3.262663	-0.282025
H	0.386923	2.798452	1.451494
H	1.671247	3.799035	0.695972

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	1.345990
N1	C3	1.329139
N1	C4	1.446175
C3	C6	1.501926
C3	H5	1.093797
C4	H7	1.100086
C4	H9	1.099605
C4	H8	1.106242
C6	H12	1.098060
C6	H11	1.098419
C6	H10	1.103887
C13	C14	1.267358
C13	O16	1.215475
C14	H15	1.083941
Li17	O19	1.963404
Li17	O18	1.936630
Li17	O16	2.018910
Li17	O2	1.859684
O18	C20	1.412601
O18	C24	1.413618
O19	C32	1.415700
O19	C28	1.415568
C20	H23	1.098704
C20	H22	1.105606
C20	H21	1.105337
C24	H27	1.105607
C24	H26	1.098091
C24	H25	1.105582
C28	H30	1.098980
C28	H31	1.104679
C28	H29	1.104954
C32	H34	1.098622
C32	H35	1.105223
C32	H33	1.104951

Solvation input


CPCM Dielectric	-0.01839761597286Eh
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	-717.81619663469053	Eh
Nuclear Repulsion	1057.07342738662624	Eh
Electronic Energy	-1774.87216187268041	Eh
One Electron Energy	-3078.30657727173957	Eh
Two Electron Energy	1303.43441539905916	Eh
Potential Energy	-1427.49149523035885	Eh
Kinetic Energy	709.67529859566821	Eh
Virial Ratio	2.01147129969879

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.923488293	-3.718848337	1.204639956
y	0.398291060	-0.727452790	-0.329161730
z	-6.582360726	5.422482878	-1.159877847
μ [Debye]			4.332122791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-717.81619663	Eh
Dispersion correction	-0.0609425	Eh
Final Single Point Energy	-717.87905672	Eh
CPCM Dielectric	-0.01839762	Eh
Nuclear Repulsion	1057.07342739	Eh
Zero point vibrational energy	0.29115489	Eh


Total enthalpy	-717.56811942	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03529933	Eh
Rotational entropy	0.01536219	Eh
Translational entropy	0.01994347	Eh
Final entropy	0.07060499	Eh
Final Gibbs free energy	-717.63362308	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License