SP_C19

Title:	SP_C19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484753
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21LiN4O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

49
SP_C19
N	1.943942	0.953165	-1.764397
O	3.145338	0.541510	-1.477879
C	1.573199	2.178829	-1.606512
C	1.035556	-0.079120	-2.270130
H	0.541180	2.412744	-1.876595
C	2.508787	3.194602	-1.062330
H	1.489674	-0.521563	-3.166958
H	0.933661	-0.847260	-1.492028
H	0.057652	0.357158	-2.507358
H	3.447368	3.202487	-1.639934
H	2.051519	4.192435	-1.081891
H	2.771937	2.935064	-0.022823
C	1.157812	0.722427	1.375675
C	-0.051339	0.531824	1.185786
O	2.357519	0.913844	1.559563
Li	3.531584	0.002998	0.312914
O	3.088664	-1.878952	0.499352
O	5.450365	0.216495	0.560687
C	2.545804	-2.448577	1.675447
H	1.499889	-2.765427	1.512423
H	3.140357	-3.322472	1.997764
H	2.571949	-1.682292	2.461694
C	3.139199	-2.769589	-0.598020
H	2.129462	-3.141889	-0.850321
H	3.544910	-2.218855	-1.457489
H	3.789282	-3.634728	-0.373518
C	6.280660	-0.821607	0.071869
H	7.299293	-0.736521	0.490696
H	5.841550	-1.777792	0.387460
H	6.342595	-0.793118	-1.031337
C	5.938939	1.512494	0.261365
H	6.024393	1.661586	-0.829547
H	5.228898	2.242611	0.673905
H	6.928446	1.671514	0.726075
C	-1.402436	0.284560	0.861416
C	-2.428109	1.203429	1.190996
C	-1.790536	-0.894425	0.179055
C	-3.761654	0.961092	0.865797
H	-2.171198	2.128964	1.709045
C	-3.117177	-1.137322	-0.171175
H	-1.033503	-1.636466	-0.079183
C	-4.116279	-0.210977	0.175083
N	-5.508123	-0.463992	-0.180357
O	-5.727387	-1.118373	-1.182172
O	-6.371216	-0.006515	0.544162
C	-4.718790	1.986125	1.220827
N	-5.408089	2.864068	1.522752
C	-3.396987	-2.387390	-0.843628
N	-3.526307	-3.413953	-1.359968

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	1.301885
N1	C3	1.290206
N1	C4	1.465109
C3	H5	1.092119
C3	C6	1.484336
C4	H8	1.098119
C4	H7	1.098308
C4	H9	1.096773
C6	H12	1.103260
C6	H11	1.097792
C6	H10	1.102099
C13	C14	1.238723
C13	O15	1.228720
C14	C35	1.411318
Li16	O18	1.946457
Li16	O15	1.939640
Li16	O2	1.909482
Li16	O17	1.942337
O17	C19	1.415051
O17	C23	1.414218
O18	C31	1.417008
O18	C27	1.416329
C19	H22	1.098208
C19	H21	1.105022
C19	H20	1.104947
C23	H26	1.105203
C23	H25	1.098452
C23	H24	1.105365
C27	H29	1.098501
C27	H30	1.105310
C27	H28	1.104658
C31	H34	1.104702
C31	H33	1.098826
C31	H32	1.104364
C35	C36	1.415962
C35	C37	1.416419
C36	H39	1.091326
C36	C38	1.393852
C37	H41	1.091059
C37	C40	1.393426
C38	C46	1.446668
C38	C42	1.405913
C40	C42	1.405779
C40	C48	1.446775
C42	N43	1.458624
N43	O45	1.216200
N43	O44	1.216521
C46	N47	1.156320
C48	N49	1.156357

Solvation input


CPCM Dielectric	-0.04399962867942Eh
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	-1339.07143937030173	Eh
Nuclear Repulsion	2480.63798778054161	Eh
Electronic Energy	-3819.66631000525240	Eh
One Electron Energy	-6753.14501000371274	Eh
Two Electron Energy	2933.47869999846034	Eh
Potential Energy	-2671.98186110782535	Eh
Kinetic Energy	1332.91042173752362	Eh
Virial Ratio	2.00462222932037

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	58.552408956	-51.298392184	7.254016772
y	-2.033005427	1.999166973	-0.033838454
z	-6.769957167	5.224560878	-1.545396289
μ [Debye]			18.852218483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1339.07143937	Eh
Dispersion correction	-0.10550685	Eh
Final Single Point Energy	-1339.17694622	Eh
CPCM Dielectric	-0.04399963	Eh
Nuclear Repulsion	2480.63798778	Eh

Report data

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