SP_constrD14_178-0

Title:	SP_constrD14_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503525
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23LiN2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_constrD14_178-0
N	1.369187	1.907239	-1.172419
O	2.075669	1.367118	-0.112178
C	0.021909	2.093502	-0.667000
C	1.417163	0.997162	-2.304932
H	-0.654091	2.207138	-1.528679
C	-0.072468	3.339708	0.211126
H	2.465866	0.875481	-2.618338
H	1.008914	-0.005950	-2.063728
H	0.850220	1.420044	-3.149946
H	0.171912	4.239415	-0.376324
H	-1.086768	3.455695	0.624674
H	0.638552	3.258335	1.046691
C	0.496722	0.158132	0.844947
C	-0.400273	0.835928	0.114910
O	1.258656	-0.456863	1.512478
Li	2.950799	-0.194433	0.189619
O	3.056096	-1.787588	-0.877516
O	4.614629	-0.037747	1.112376
C	1.978831	-2.659575	-1.170802
H	1.615818	-2.503645	-2.202075
H	2.289918	-3.713175	-1.054951
H	1.165682	-2.445255	-0.464197
C	4.159708	-1.936894	-1.753190
H	3.857051	-1.756629	-2.799975
H	4.922270	-1.199163	-1.466504
H	4.589263	-2.951332	-1.672006
C	5.468775	-1.086829	1.526211
H	5.542062	-1.121114	2.628034
H	5.041373	-2.032308	1.164622
H	6.481110	-0.959401	1.102062
C	5.034771	1.251396	1.528450
H	6.029173	1.490688	1.110652
H	4.292271	1.969188	1.152773
H	5.082414	1.309116	2.630702
C	-1.801867	0.386342	0.155579
C	-2.836982	1.153680	-0.421366
C	-2.161209	-0.836917	0.772970
C	-4.159268	0.725562	-0.389660
H	-2.615424	2.108748	-0.899274
C	-3.475102	-1.273684	0.813579
H	-1.390510	-1.467493	1.225593
C	-4.469906	-0.485660	0.226956
H	-3.732702	-2.220395	1.290483
H	-4.947935	1.330958	-0.838775
N	-5.857673	-0.939814	0.260738
O	-6.104385	-2.001265	0.808072
O	-6.708691	-0.238619	-0.259755

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	1.383820
N1	C4	1.453660
N1	C3	1.450965
C3	H5	1.101081
C3	C6	1.527430
C3	C14	1.539842
C4	H7	1.101275
C4	H9	1.101954
C4	H8	1.109541
C6	H10	1.101949
C6	H12	1.100154
C6	H11	1.101490
C13	C14	1.340508
C13	O15	1.185057
C14	C35	1.472497
Li16	O2	1.815317
Li16	O18	1.909021
Li16	O15	2.163833
Li16	O17	1.920419
O17	C19	1.416643
O17	C23	1.416706
O18	C31	1.418283
O18	C27	1.414708
C19	H22	1.098378
C19	H21	1.104658
C19	H20	1.104363
C23	H25	1.099062
C23	H26	1.104623
C23	H24	1.104471
C27	H30	1.104972
C27	H29	1.098795
C27	H28	1.104790
C31	H32	1.104831
C31	H34	1.104790
C31	H33	1.098938
C35	C37	1.416567
C35	C36	1.411785
C36	C38	1.390227
C36	H39	1.090706
C37	C40	1.385182
C37	H41	1.093833
C38	H44	1.090965
C38	C42	1.394192
C40	H43	1.090897
C40	C42	1.398121
C42	N45	1.460580
N45	O47	1.219352
N45	O46	1.219475

Solvation input


CPCM Dielectric	-0.02731466804483Eh
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	-1154.48898679084778	Eh
Nuclear Repulsion	2054.76540306670222	Eh
Electronic Energy	-3209.22428648493633	Eh
One Electron Energy	-5657.87316753417417	Eh
Two Electron Energy	2448.64888104923784	Eh
Potential Energy	-2303.58562098400489	Eh
Kinetic Energy	1149.09663419315734	Eh
Virial Ratio	2.00469268853222

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	38.810013812	-33.832038234	4.977975578
y	1.650920428	-3.215097233	-1.564176805
z	-7.485086737	6.849623017	-0.635463720
μ [Debye]			13.360939868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.48898679	Eh
Dispersion correction	-0.09814361	Eh
Final Single Point Energy	-1154.5871304	Eh
CPCM Dielectric	-0.02731467	Eh
Nuclear Repulsion	2054.76540307	Eh

Report data

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