SP_D6

Title:	SP_D6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484767
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H26LiNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

49
SP_D6
N	1.062639	1.714181	-1.606737
O	1.622591	1.219659	-0.387503
C	-0.380519	1.890485	-1.292189
C	1.295686	0.692610	-2.620075
H	-0.942917	1.650806	-2.210664
C	-0.665401	3.338681	-0.895495
H	2.378052	0.528126	-2.723191
H	0.801196	-0.267919	-2.381561
H	0.909308	1.070047	-3.578435
H	-0.442582	4.029336	-1.725593
H	-1.723423	3.461327	-0.614308
H	-0.048074	3.621664	-0.027508
C	0.595362	0.564003	0.353169
C	-0.623409	0.884469	-0.184119
O	1.050999	-0.153987	1.285541
Li	2.759647	-0.323771	0.388124
O	2.785750	-1.856885	-0.743669
O	4.539532	0.189227	0.802139
C	1.682494	-2.745991	-0.812526
H	1.212102	-2.707848	-1.810955
H	2.005357	-3.782194	-0.607060
H	0.954652	-2.429923	-0.053238
C	3.777806	-2.098659	-1.724256
H	3.345480	-2.049614	-2.739372
H	4.550230	-1.323450	-1.623949
H	4.238976	-3.091817	-1.578397
C	5.557073	-0.726664	1.169403
H	5.776492	-0.655243	2.249378
H	5.198766	-1.740338	0.941753
H	6.481249	-0.531135	0.597290
C	4.866895	1.545567	1.062661
H	5.778624	1.836707	0.511888
H	4.023881	2.162074	0.721576
H	5.027126	1.707724	2.143375
C	-1.929104	0.400170	0.250916
C	-3.109157	0.755354	-0.427174
C	-2.074478	-0.460351	1.367398
C	-4.368976	0.287308	-0.030802
H	-3.057204	1.417685	-1.295809
C	-3.319013	-0.930248	1.766618
H	-1.181456	-0.757615	1.921917
C	-4.481880	-0.562384	1.072095
H	-3.411033	-1.594091	2.631307
H	-5.249362	0.597557	-0.596630
O	-5.661680	-1.070303	1.539502
C	-6.848385	-0.747771	0.843760
H	-6.812668	-1.099783	-0.202094
H	-7.668776	-1.259663	1.365099
H	-7.041964	0.339058	0.852953

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	1.429906
N1	C4	1.457660
N1	C3	1.487524
O2	C13	1.426071
C3	C6	1.528331
C3	H5	1.103329
C3	C14	1.516207
C4	H9	1.100091
C4	H7	1.099638
C4	H8	1.106357
C6	H11	1.101598
C6	H10	1.102595
C6	H12	1.102077
C13	C14	1.369956
C13	O15	1.261916
C14	C35	1.458986
Li16	O2	2.068011
Li16	O18	1.898043
Li16	O15	1.937437
Li16	O17	1.905800
O17	C23	1.415691
O17	C19	1.418600
O18	C31	1.419400
O18	C27	1.417437
C19	H20	1.104348
C19	H22	1.098258
C19	H21	1.104615
C23	H25	1.098931
C23	H26	1.104679
C23	H24	1.104433
C27	H30	1.104376
C27	H29	1.098974
C27	H28	1.104351
C31	H32	1.104248
C31	H34	1.104496
C31	H33	1.098678
C35	C36	1.406587
C35	C37	1.417096
C36	H39	1.093576
C36	C38	1.401186
C37	C40	1.388901
C37	H41	1.092404
C38	C42	1.396820
C38	H44	1.091556
C40	H43	1.094003
C40	C42	1.403548
C42	O45	1.366887
O45	C46	1.412923
C46	H48	1.098576
C46	H49	1.103972
C46	H47	1.104083

Solvation input


CPCM Dielectric	-0.03156668215730Eh
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	-1064.51598380381643	Eh
Nuclear Repulsion	1956.38309997636020	Eh
Electronic Energy	-3020.86553286196158	Eh
One Electron Energy	-5340.13204480958575	Eh
Two Electron Energy	2319.26651194762417	Eh
Potential Energy	-2123.79448333219216	Eh
Kinetic Energy	1059.27849952837573	Eh
Virial Ratio	2.00494438835280

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.931136430	-8.266051716	3.665084714
y	-1.962123937	0.635817281	-1.326306657
z	-10.204090443	8.372415895	-1.831674549
μ [Debye]			10.946555487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.5159838	Eh
Dispersion correction	-0.09669495	Eh
Final Single Point Energy	-1064.61267875	Eh
CPCM Dielectric	-0.03156668	Eh
Nuclear Repulsion	1956.38309998	Eh

Report data

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