SP_C18

Title:	SP_C18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484752
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H29LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

53
SP_C18
N	1.368591	1.262716	-1.493722
O	2.616452	0.921628	-1.341634
C	0.875895	2.341930	-0.987914
C	0.548371	0.313364	-2.248762
H	-0.184880	2.524393	-1.172190
C	1.715206	3.250281	-0.167616
H	1.022760	0.153026	-3.226236
H	0.527656	-0.630902	-1.687634
H	-0.469603	0.703402	-2.369534
H	2.623012	3.542955	-0.719916
H	1.150547	4.146821	0.120190
H	2.046188	2.716859	0.740284
C	0.750957	0.222558	1.534725
C	-0.449889	0.060220	1.304828
O	1.970959	0.373252	1.755438
Li	3.083940	-0.037417	0.259943
O	2.819788	-1.935743	-0.117042
O	5.002335	0.268095	0.492592
C	2.257048	-2.828975	0.824612
H	1.233501	-3.119833	0.526561
H	2.876759	-3.739295	0.920132
H	2.216817	-2.310101	1.791427
C	2.945428	-2.476966	-1.415971
H	1.964399	-2.807069	-1.803909
H	3.341916	-1.689039	-2.070521
H	3.634912	-3.341178	-1.418346
C	5.898260	-0.485068	-0.302217
H	6.925968	-0.420454	0.098646
H	5.569101	-1.532849	-0.276471
H	5.899532	-0.126922	-1.348085
C	5.344231	1.639763	0.576096
H	5.357668	2.106949	-0.424589
H	4.587235	2.136477	1.198632
H	6.336120	1.765954	1.046584
C	-1.841231	-0.034893	0.940182
C	-2.645150	1.110184	0.764648
C	-2.478019	-1.273969	0.725924
C	-3.986379	1.030766	0.394437
H	-2.203487	2.097506	0.932066
C	-3.817869	-1.369947	0.355764
H	-1.902230	-2.195096	0.858968
C	-4.612276	-0.215939	0.165260
H	-4.244589	-2.363671	0.212032
H	-4.547745	1.959615	0.282792
N	-5.940897	-0.303609	-0.227996
C	-6.769304	0.883276	-0.182996
C	-6.595061	-1.595456	-0.213747
H	-7.774883	0.634397	-0.547964
H	-6.867420	1.303093	0.838200
H	-6.370334	1.677568	-0.835488
H	-7.630771	-1.478684	-0.560176
H	-6.098611	-2.306282	-0.895123
H	-6.619346	-2.055374	0.794368

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	1.302547
N1	C3	1.289688
N1	C4	1.464280
C3	H5	1.092014
C3	C6	1.484060
C4	H7	1.098275
C4	H9	1.096807
C4	H8	1.098605
C6	H11	1.097933
C6	H10	1.102182
C6	H12	1.103798
C13	C14	1.233385
C13	O15	1.248931
C14	C35	1.441473
Li16	O18	1.956452
Li16	O2	1.924412
Li16	O15	1.908895
Li16	O17	1.953340
O17	C19	1.414656
O17	C23	1.412772
O18	C31	1.416100
O18	C27	1.414799
C19	H22	1.097989
C19	H20	1.105025
C19	H21	1.105372
C23	H26	1.105557
C23	H25	1.098393
C23	H24	1.105388
C27	H29	1.098569
C27	H30	1.105491
C27	H28	1.105011
C31	H33	1.098781
C31	H34	1.105046
C31	H32	1.104452
C35	C37	1.409509
C35	C36	1.410071
C36	C38	1.393649
C36	H39	1.094486
C37	H41	1.094399
C37	C40	1.393351
C38	H44	1.091035
C38	C42	1.413698
C40	H43	1.090979
C40	C42	1.413898
C42	N45	1.388370
N45	C47	1.448103
N45	C46	1.448095
C46	H49	1.108474
C46	H50	1.102643
C46	H48	1.098331
C47	H51	1.098337
C47	H52	1.102728
C47	H53	1.108337

Solvation input


CPCM Dielectric	-0.03743715445773Eh
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	-1083.93888366371675	Eh
Nuclear Repulsion	2042.18648929138294	Eh
Electronic Energy	-3126.08455710871067	Eh
One Electron Energy	-5535.06842192908516	Eh
Two Electron Energy	2408.98386482037449	Eh
Potential Energy	-2162.36566212477828	Eh
Kinetic Energy	1078.42677846106153	Eh
Virial Ratio	2.00511124659805

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.619994409	1.534609154	0.914614745
y	-3.356646039	3.236510599	-0.120135441
z	-9.149332892	6.101574205	-3.047758687
μ [Debye]			8.093855027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.93888366	Eh
Dispersion correction	-0.10248156	Eh
Final Single Point Energy	-1084.04136522	Eh
CPCM Dielectric	-0.03743715	Eh
Nuclear Repulsion	2042.18648929	Eh

Report data

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