SP_constrD1_178-0

Title:	SP_constrD1_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503541
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_constrD1_178-0
N	-2.047232	-0.293321	-1.138703
O	-0.823514	0.300955	-0.866998
C	-2.953689	0.026404	-0.049186
C	-1.864029	-1.720860	-1.308686
H	-3.854921	-0.596877	-0.170288
C	-3.367057	1.496370	-0.102546
H	-1.226880	-1.897464	-2.189877
H	-1.374584	-2.195092	-0.430342
H	-2.836566	-2.211294	-1.482179
H	-3.848415	1.720347	-1.068709
H	-4.074725	1.736018	0.707115
H	-2.479140	2.137340	0.003855
C	-1.105941	-0.092563	1.663199
C	-2.353449	-0.324689	1.324449
H	-2.993923	-0.751849	2.102465
O	0.029599	0.105181	1.930400
Li	0.783836	0.067293	-0.173524
O	2.025144	-1.403120	-0.132452
O	1.947677	1.627571	-0.118333
C	2.938376	-1.459149	0.948680
H	2.569375	-2.135703	1.740069
H	3.928039	-1.809298	0.604588
H	3.036392	-0.444709	1.358747
C	1.822943	-2.650486	-0.771242
H	1.379829	-3.384179	-0.073842
H	1.136519	-2.489543	-1.613099
H	2.779039	-3.049949	-1.154198
C	3.056553	1.704356	-0.994593
H	3.808436	2.417722	-0.612218
H	3.506062	0.703606	-1.055106
H	2.740902	2.021969	-2.005117
C	1.277675	2.863964	0.055467
H	0.864201	3.226683	-0.902422
H	0.454427	2.701341	0.763869
H	1.966177	3.624300	0.465688

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	1.449250
N1	C3	1.452906
N1	O2	1.387254
C3	C6	1.527914
C3	C14	1.539619
C3	H5	1.102435
C4	H8	1.111729
C4	H7	1.101656
C4	H9	1.102930
C6	H12	1.100255
C6	H10	1.102426
C6	H11	1.101715
C13	O16	1.183195
C13	C14	1.313358
C14	H15	1.094523
Li17	O19	1.947316
Li17	O18	1.924746
Li17	O2	1.766091
Li17	O16	2.235353
O18	C24	1.415931
O18	C20	1.416326
O19	C32	1.416960
O19	C28	1.415392
C20	H23	1.098568
C20	H22	1.104734
C20	H21	1.104619
C24	H25	1.104999
C24	H26	1.098091
C24	H27	1.104693
C28	H29	1.104731
C28	H30	1.098736
C28	H31	1.105293
C32	H35	1.104729
C32	H33	1.104571
C32	H34	1.098188

Solvation input


CPCM Dielectric	-0.02094957346543Eh
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	-718.64149914323752	Eh
Nuclear Repulsion	1050.07204262224332	Eh
Electronic Energy	-1768.69276265039844	Eh
One Electron Energy	-3065.84507544996404	Eh
Two Electron Energy	1297.15231279956561	Eh
Potential Energy	-1433.73990405930681	Eh
Kinetic Energy	715.09840491606940	Eh
Virial Ratio	2.00495469463057

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.271427604	-1.865386072	2.406041531
y	-1.013402509	0.270187855	-0.743214654
z	-4.541425682	5.262077063	0.720651380
μ [Debye]			6.657736253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-718.64149914	Eh
Dispersion correction	-0.06011835	Eh
Final Single Point Energy	-718.70161749	Eh
CPCM Dielectric	-0.02094957	Eh
Nuclear Repulsion	1050.07204262	Eh

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