SP_constrD6_178-0

Title:	SP_constrD6_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503553
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_constrD6_178-0
N	1.236296	1.688334	-1.435893
O	2.077349	1.279633	-0.411690
C	-0.026899	2.041726	-0.811562
C	1.092537	0.615690	-2.404118
H	-0.789387	2.113341	-1.603814
C	0.075219	3.388876	-0.098749
H	2.079074	0.399182	-2.843238
H	0.701227	-0.319595	-1.951742
H	0.414256	0.927948	-3.215162
H	0.332168	4.183171	-0.818511
H	-0.877059	3.650656	0.389143
H	0.861388	3.342380	0.669535
C	0.415696	0.362884	0.962627
C	-0.473677	0.931134	0.158285
O	1.180403	-0.158643	1.706044
Li	2.706475	-0.302567	0.187497
O	2.417271	-2.102631	-0.470288
O	4.533553	-0.272636	0.750350
C	1.235112	-2.858621	-0.274807
H	0.482551	-2.625955	-1.049916
H	1.457944	-3.939980	-0.302395
H	0.833672	-2.601606	0.714006
C	3.115442	-2.439772	-1.655668
H	2.470811	-2.318206	-2.544056
H	3.980084	-1.766294	-1.742757
H	3.475005	-3.483390	-1.612008
C	5.350657	-1.377009	1.085545
H	5.758282	-1.268646	2.106801
H	4.728197	-2.281167	1.039076
H	6.189746	-1.475665	0.372964
C	5.202471	0.976976	0.779166
H	6.053939	0.980152	0.074702
H	4.471592	1.739250	0.474825
H	5.574729	1.197343	1.795786
C	-1.898880	0.515199	0.259661
C	-2.939594	1.349692	-0.167777
C	-2.259433	-0.742765	0.788799
C	-4.283186	0.963699	-0.074454
H	-2.717116	2.337255	-0.579188
C	-3.586441	-1.134650	0.896429
H	-1.479056	-1.439144	1.112412
C	-4.615009	-0.282556	0.463237
H	-3.847686	-2.113458	1.307718
H	-5.054600	1.652990	-0.421485
O	-5.886550	-0.748362	0.598831
C	-6.954782	0.076979	0.171066
H	-6.886804	0.297197	-0.908291
H	-7.879259	-0.483351	0.364893
H	-6.983074	1.024806	0.735878

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	1.386866
N1	C4	1.452133
N1	C3	1.452700
C3	H5	1.101898
C3	C6	1.527529
C3	C14	1.540658
C4	H8	1.110192
C4	H7	1.101343
C4	H9	1.102435
C6	H11	1.101545
C6	H10	1.102263
C6	H12	1.100220
C13	C14	1.326973
C13	O15	1.187197
C14	C35	1.488114
Li16	O2	1.805043
Li16	O18	1.912044
Li16	O15	2.157683
Li16	O17	1.938182
O17	C19	1.416769
O17	C23	1.416415
O18	C31	1.417678
O18	C27	1.414091
C19	H22	1.097708
C19	H21	1.104424
C19	H20	1.105113
C23	H25	1.099438
C23	H26	1.104686
C23	H24	1.104337
C27	H28	1.104927
C27	H30	1.105249
C27	H29	1.098689
C31	H33	1.099031
C31	H34	1.104832
C31	H32	1.105114
C35	C37	1.411545
C35	C36	1.400774
C36	C38	1.401049
C36	H39	1.092720
C37	H41	1.094832
C37	C40	1.387843
C38	H44	1.091161
C38	C42	1.397272
C40	H43	1.093377
C40	C42	1.404162
C42	O45	1.360947
O45	C46	1.416083
C46	H47	1.103689
C46	H48	1.098270
C46	H49	1.103716

Solvation input


CPCM Dielectric	-0.02751740363956Eh
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	-1064.46463440271259	Eh
Nuclear Repulsion	1956.21031922118709	Eh
Electronic Energy	-3020.64544811693622	Eh
One Electron Energy	-5339.23797919536810	Eh
Two Electron Energy	2318.59253107843188	Eh
Potential Energy	-2123.69689926934007	Eh
Kinetic Energy	1059.23226486662747	Eh
Virial Ratio	2.00493977544835

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.798093325	-9.861953731	0.936139595
y	-3.057710653	0.788089864	-2.269620789
z	-8.674427432	8.166486746	-0.507940685
μ [Debye]			6.372536290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.4646344	Eh
Dispersion correction	-0.0993877	Eh
Final Single Point Energy	-1064.56402211	Eh
CPCM Dielectric	-0.0275174	Eh
Nuclear Repulsion	1956.21031922	Eh

Report data

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