SP_D14

Title:	SP_D14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484761
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_D14
N	1.398437	1.726071	-1.447880
O	1.882058	1.005547	-0.307578
C	0.014751	2.110423	-1.062376
C	1.437304	0.800143	-2.573560
H	-0.595142	2.089661	-1.980289
C	0.000069	3.520740	-0.475389
H	2.474212	0.471775	-2.733136
H	0.790931	-0.085036	-2.423150
H	1.103746	1.344664	-3.468979
H	0.332137	4.261872	-1.220530
H	-1.015134	3.789366	-0.143381
H	0.669314	3.576244	0.398341
C	0.788281	0.447813	0.383442
C	-0.383605	1.028301	-0.076998
O	1.115694	-0.428490	1.213167
Li	2.810768	-0.764017	0.293262
O	2.578819	-2.124018	-1.015382
O	4.627120	-0.535890	0.762528
C	1.374078	-2.863144	-1.141989
H	0.896268	-2.665197	-2.117588
H	1.571852	-3.945960	-1.051248
H	0.701013	-2.544490	-0.334894
C	3.520417	-2.387045	-2.040776
H	3.083770	-2.181762	-3.034029
H	4.385848	-1.728206	-1.884514
H	3.853712	-3.439435	-2.005273
C	5.545703	-1.604268	0.924989
H	5.871799	-1.680393	1.977103
H	5.037421	-2.535262	0.637267
H	6.430430	-1.458095	0.280627
C	5.155793	0.733441	1.116371
H	6.034645	0.974080	0.492800
H	4.371159	1.482332	0.941518
H	5.448769	0.749799	2.180774
C	-1.716353	0.692776	0.326421
C	-2.840060	1.350839	-0.248061
C	-1.980102	-0.313583	1.300429
C	-4.135575	1.026972	0.116438
H	-2.685457	2.130336	-0.997412
C	-3.272720	-0.640804	1.666859
H	-1.139249	-0.833036	1.762400
C	-4.353601	0.029068	1.074965
H	-3.457297	-1.415021	2.413547
H	-4.984781	1.541303	-0.336562
N	-5.707115	-0.312435	1.458634
O	-5.874621	-1.190999	2.293343
O	-6.633869	0.289545	0.933617

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	1.458084
N1	O2	1.432945
N1	C3	1.486919
O2	C13	1.408873
C3	C6	1.527666
C3	H5	1.102254
C3	C14	1.516788
C4	H7	1.099304
C4	H9	1.099791
C4	H8	1.106329
C6	H10	1.102171
C6	H11	1.101375
C6	H12	1.101986
C13	C14	1.386466
C13	O15	1.250420
C14	C35	1.432320
Li16	O2	2.086832
Li16	O18	1.889811
Li16	O15	1.957570
Li16	O17	1.901566
O17	C23	1.416765
O17	C19	1.419062
O18	C31	1.419824
O18	C27	1.418316
C19	H20	1.104210
C19	H21	1.104463
C19	H22	1.098162
C23	H25	1.098844
C23	H26	1.104478
C23	H24	1.104243
C27	H30	1.104224
C27	H28	1.104118
C27	H29	1.099038
C31	H32	1.104142
C31	H34	1.104109
C31	H33	1.098664
C35	C36	1.423304
C35	C37	1.425136
C36	C38	1.384236
C36	H39	1.092266
C37	C40	1.382825
C37	H41	1.091001
C38	H44	1.091282
C38	C42	1.400758
C40	H43	1.091340
C40	C42	1.402630
C42	N45	1.447697
N45	O46	1.223385
N45	O47	1.223477

Solvation input


CPCM Dielectric	-0.03206035872047Eh
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	-1154.54622183659444	Eh
Nuclear Repulsion	2067.04394815383694	Eh
Electronic Energy	-3221.55540654523975	Eh
One Electron Energy	-5682.65142817236301	Eh
Two Electron Energy	2461.09602162712326	Eh
Potential Energy	-2303.69905899591140	Eh
Kinetic Energy	1149.15283715931719	Eh
Virial Ratio	2.00469335714352

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	37.227118439	-29.894894986	7.332223453
y	-2.069851994	0.758363040	-1.311488954
z	-14.740508882	12.168032474	-2.572476409
μ [Debye]			20.030132525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.54622184	Eh
Dispersion correction	-0.09613859	Eh
Final Single Point Energy	-1154.64236043	Eh
CPCM Dielectric	-0.03206036	Eh
Nuclear Repulsion	2067.04394815	Eh

Report data

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