SP_constrD6_179-5

Title:	SP_constrD6_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503556
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_179-5
N	1.255402	1.674218	-1.443941
O	2.132137	1.270210	-0.447022
C	0.013776	2.048466	-0.791470
C	1.074128	0.595176	-2.397720
H	-0.758225	2.147813	-1.571269
C	0.158701	3.384420	-0.066119
H	2.044129	0.370764	-2.868872
H	0.696200	-0.335755	-1.924704
H	0.368766	0.902419	-3.187539
H	0.434380	4.177296	-0.780487
H	-0.783497	3.668303	0.429032
H	0.947765	3.309282	0.696910
C	0.406240	0.369430	0.994800
C	-0.460979	0.940149	0.172044
O	1.174070	-0.144345	1.736614
Li	2.711936	-0.306096	0.197184
O	2.412256	-2.115062	-0.430093
O	4.531253	-0.286793	0.785812
C	1.232665	-2.873807	-0.231930
H	0.488612	-2.663660	-1.021530
H	1.462210	-3.954189	-0.232676
H	0.817839	-2.597692	0.746166
C	3.118587	-2.464007	-1.607220
H	2.476762	-2.360955	-2.500012
H	3.977583	-1.784136	-1.701026
H	3.486845	-3.503761	-1.546614
C	5.335818	-1.391285	1.148907
H	5.741243	-1.264101	2.168902
H	4.704467	-2.290037	1.120469
H	6.176096	-1.514568	0.441538
C	5.212947	0.956251	0.785504
H	6.068787	0.931527	0.086725
H	4.491375	1.716740	0.455342
H	5.581406	1.199909	1.798223
C	-1.889872	0.528377	0.239707
C	-2.917829	1.383204	-0.177632
C	-2.265205	-0.741877	0.726091
C	-4.264832	1.003793	-0.116637
H	-2.681552	2.381461	-0.554337
C	-3.596417	-1.127567	0.802129
H	-1.493507	-1.451925	1.040682
C	-4.612483	-0.256131	0.378177
H	-3.870464	-2.116181	1.180242
H	-5.026560	1.708436	-0.453987
O	-5.888644	-0.717144	0.479493
C	-6.944903	0.125884	0.055910
H	-6.856650	0.375021	-1.015639
H	-7.875520	-0.434297	0.218139
H	-6.978167	1.058058	0.645873

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	1.451512
N1	O2	1.387708
N1	C3	1.451694
C3	H5	1.101790
C3	C6	1.527059
C3	C14	1.543411
C4	H8	1.110498
C4	H7	1.101475
C4	H9	1.102610
C6	H11	1.101590
C6	H10	1.102258
C6	H12	1.100219
C13	C14	1.324657
C13	O15	1.184827
C14	C35	1.488580
Li16	O2	1.798863
Li16	O18	1.912268
Li16	O15	2.181981
Li16	O17	1.937948
O17	C19	1.416474
O17	C23	1.416437
O18	C31	1.417697
O18	C27	1.413883
C19	H22	1.097721
C19	H21	1.104498
C19	H20	1.105099
C23	H25	1.099499
C23	H26	1.104706
C23	H24	1.104372
C27	H28	1.104959
C27	H30	1.105277
C27	H29	1.098712
C31	H33	1.099098
C31	H34	1.104867
C31	H32	1.105154
C35	C37	1.411024
C35	C36	1.400570
C36	C38	1.400746
C36	H39	1.092818
C37	H41	1.094830
C37	C40	1.388043
C38	H44	1.091126
C38	C42	1.397537
C40	H43	1.093357
C40	C42	1.404110
C42	O45	1.360656
O45	C46	1.416263
C46	H47	1.103664
C46	H48	1.098257
C46	H49	1.103681

Solvation input


CPCM Dielectric	-0.02765510473147Eh
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	-1064.46383954570092	Eh
Nuclear Repulsion	1955.31482530949552	Eh
Electronic Energy	-3019.74903148781277	Eh
One Electron Energy	-5337.40065261208656	Eh
Two Electron Energy	2317.65162112427379	Eh
Potential Energy	-2123.69478024574801	Eh
Kinetic Energy	1059.23094070004731	Eh
Virial Ratio	2.00494028133487

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.841384396	-10.057310475	0.784073921
y	-3.178020383	0.874787490	-2.303232893
z	-8.388231498	8.028463186	-0.359768312
μ [Debye]			6.251524620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.46383955	Eh
Dispersion correction	-0.09927226	Eh
Final Single Point Energy	-1064.56311181	Eh
CPCM Dielectric	-0.0276551	Eh
Nuclear Repulsion	1955.31482531	Eh

Report data

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