SP_C6

Title:	SP_C6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484756
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_C6
N	1.139679	1.242131	-1.657987
O	2.392248	0.984797	-1.409178
C	0.576154	2.350820	-1.316226
C	0.404319	0.168171	-2.329584
H	-0.481149	2.456780	-1.568210
C	1.334462	3.397867	-0.587473
H	0.928989	-0.071412	-3.264236
H	0.411919	-0.707394	-1.666806
H	-0.627285	0.480858	-2.532211
H	2.251923	3.664630	-1.137006
H	0.716281	4.293234	-0.440792
H	1.646953	3.001657	0.393920
C	0.364246	0.502312	1.421282
C	-0.803379	0.194351	1.168914
O	1.547427	0.807701	1.668944
Li	2.794645	0.260692	0.326531
O	2.640248	-1.679346	0.206729
O	4.676132	0.698903	0.643622
C	2.134848	-2.467902	1.267032
H	1.146005	-2.887709	1.008403
H	2.827207	-3.296519	1.503167
H	2.030714	-1.816949	2.145145
C	2.839718	-2.394867	-0.995048
H	1.896059	-2.853492	-1.343395
H	3.194795	-1.683831	-1.753255
H	3.591023	-3.194315	-0.858395
C	5.641218	-0.099005	-0.015653
H	6.645049	0.064679	0.416206
H	5.357849	-1.151063	0.124466
H	5.675363	0.130121	-1.096532
C	4.952238	2.086017	0.569480
H	4.986671	2.427873	-0.480167
H	4.148460	2.616648	1.098331
H	5.916884	2.317537	1.056171
C	-2.149039	-0.138191	0.782221
C	-3.247314	0.662583	1.146421
C	-2.431338	-1.285442	0.002684
C	-4.556357	0.351558	0.762396
H	-3.073177	1.558374	1.749562
C	-3.726591	-1.604714	-0.385921
H	-1.606939	-1.937504	-0.300522
C	-4.803857	-0.788173	-0.009541
H	-3.925262	-2.495599	-0.988460
H	-5.369822	1.009358	1.073505
O	-6.040101	-1.176188	-0.434408
C	-7.154441	-0.383973	-0.069661
H	-7.071429	0.640594	-0.472187
H	-8.038921	-0.868604	-0.504894
H	-7.274200	-0.334992	1.026639

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	1.302711
N1	C4	1.464646
N1	C3	1.289788
C3	H5	1.092068
C3	C6	1.484055
C4	H9	1.096831
C4	H7	1.098295
C4	H8	1.098156
C6	H12	1.103524
C6	H10	1.102218
C6	H11	1.097882
C13	C14	1.233644
C13	O15	1.246802
C14	C35	1.439068
Li16	O2	1.923262
Li16	O18	1.957695
Li16	O15	1.912288
Li16	O17	1.949856
O17	C19	1.414741
O17	C23	1.412808
O18	C31	1.416269
O18	C27	1.415165
C19	H21	1.105318
C19	H22	1.098028
C19	H20	1.104960
C23	H26	1.105554
C23	H25	1.098421
C23	H24	1.105520
C27	H30	1.105425
C27	H29	1.098525
C27	H28	1.104976
C31	H34	1.104994
C31	H33	1.098777
C31	H32	1.104450
C35	C37	1.415470
C35	C36	1.407156
C36	C38	1.399216
C36	H39	1.093867
C37	H41	1.093962
C37	C40	1.389471
C38	H44	1.091428
C38	C42	1.398617
C40	H43	1.093709
C40	C42	1.403176
C42	O45	1.363586
O45	C46	1.415061
C46	H49	1.103909
C46	H48	1.098453
C46	H47	1.103927

Solvation input


CPCM Dielectric	-0.03522835432401Eh
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	-1064.46706461148710	Eh
Nuclear Repulsion	1906.38497900737684	Eh
Electronic Energy	-2970.81416286246349	Eh
One Electron Energy	-5239.88405121929281	Eh
Two Electron Energy	2269.06988835682932	Eh
Potential Energy	-2123.66217380564149	Eh
Kinetic Energy	1059.19510919415438	Eh
Virial Ratio	2.00497732228139

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.002506295	-10.213776195	1.788730100
y	-0.529358202	0.740840974	0.211482772
z	-6.673436247	4.184663898	-2.488772349
μ [Debye]			7.808851955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.46706461	Eh
Dispersion correction	-0.09382829	Eh
Final Single Point Energy	-1064.5608929	Eh
CPCM Dielectric	-0.03522835	Eh
Nuclear Repulsion	1906.38497901	Eh

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