SP_TSCD1

Title:	SP_TSCD1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484771
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C9H20LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
SP_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	-0.01831098251751Eh
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	-718.61268156709298	Eh
Nuclear Repulsion	1055.38119708743238	Eh
Electronic Energy	-1773.97653098284968	Eh
One Electron Energy	-3076.35684940814826	Eh
Two Electron Energy	1302.38031842529858	Eh
Potential Energy	-1433.67834835301073	Eh
Kinetic Energy	715.06566678591787	Eh
Virial Ratio	2.00496040426206

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.923488293	-3.627733822	1.295754471
y	0.398291060	-0.637719569	-0.239428510
z	-6.582360726	5.445489484	-1.136871241
μ [Debye]			4.423591683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-718.61268157	Eh
Dispersion correction	-0.0609425	Eh
Final Single Point Energy	-718.67362407	Eh
CPCM Dielectric	-0.01831098	Eh
Nuclear Repulsion	1055.38119709	Eh

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