C1

Title:	C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484803
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C9H20LiNO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
C1
N	-1.653981	-0.889483	-1.274523
O	-0.393082	-0.770969	-1.584940
C	-2.468593	0.110264	-1.279406
C	-2.074220	-2.238646	-0.890914
H	-3.502128	-0.100835	-0.997922
C	-1.998312	1.474789	-1.629277
H	-3.149311	-2.255566	-0.674503
H	-1.834961	-2.918568	-1.719669
H	-1.498950	-2.521329	0.001079
H	-1.515409	1.474653	-2.620320
H	-2.835464	2.184726	-1.624292
H	-1.240499	1.805201	-0.900245
C	-1.368926	0.357831	1.826467
C	-2.277744	1.131774	2.134734
H	-3.076697	1.789746	2.424167
O	-0.445401	-0.417595	1.510470
Li	0.624373	-0.250432	-0.037640
O	2.210733	-1.384381	0.100728
O	1.245276	1.587167	-0.135000
C	3.059415	-1.082600	1.192178
H	2.628656	-1.445772	2.142689
H	4.056169	-1.538546	1.051754
H	3.167092	0.010254	1.239028
C	1.966096	-2.769999	-0.056318
H	1.484194	-3.191856	0.844669
H	1.295644	-2.890365	-0.918113
H	2.908622	-3.314948	-0.245941
C	1.674267	2.141606	-1.361963
H	2.728104	2.469280	-1.298410
H	1.583171	1.362636	-2.131671
H	1.048891	3.007125	-1.647332
C	1.268873	2.493626	0.950156
H	0.587963	3.344922	0.767933
H	0.933649	1.953425	1.845314
H	2.290393	2.882490	1.115157

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	1.289616
N1	C4	1.464240
N1	O2	1.303944
C3	C6	1.485093
C3	H5	1.091783
C4	H9	1.098406
C4	H7	1.096787
C4	H8	1.098350
C6	H10	1.102434
C6	H11	1.097661
C6	H12	1.102243
C13	C14	1.232869
C13	O16	1.246611
C14	H15	1.074721
Li17	O18	1.954872
Li17	O19	1.942104
Li17	O16	1.889181
Li17	O2	1.923619
O18	C24	1.415785
O18	C20	1.415131
O19	C32	1.414139
O19	C28	1.413108
C20	H23	1.099145
C20	H22	1.105045
C20	H21	1.104952
C24	H25	1.105428
C24	H26	1.098492
C24	H27	1.105116
C28	H29	1.105433
C28	H31	1.105284
C28	H30	1.098883
C32	H35	1.105416
C32	H34	1.097953
C32	H33	1.105237

Solvation input


CPCM Dielectric	-0.03276349966670Eh
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	-717.83944364814522	Eh
Nuclear Repulsion	1041.09039139778497	Eh
Electronic Energy	-1758.89901752625701	Eh
One Electron Energy	-3045.93757543924585	Eh
Two Electron Energy	1287.03855791298884	Eh
Potential Energy	-1427.48023300806062	Eh
Kinetic Energy	709.64078935991540	Eh
Virial Ratio	2.01155324554501

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.952515302	-3.893271983	1.059243319
y	2.885433721	-3.186763402	-0.301329681
z	-2.055509231	0.003224679	-2.052284551
μ [Debye]			5.920080470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-717.83944365	Eh
Dispersion correction	-0.05875442	Eh
Final Single Point Energy	-717.89971678	Eh
CPCM Dielectric	-0.0327635	Eh
Nuclear Repulsion	1041.0903914	Eh
Zero point vibrational energy	0.29121244	Eh


Total enthalpy	-717.58424481	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03862706	Eh
Rotational entropy	0.01538663	Eh
Translational entropy	0.01994347	Eh
Final entropy	0.07395715	Eh
Final Gibbs free energy	-717.65820197	Eh

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