SP_C8

Title:	SP_C8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484757
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_C8
N	0.985113	1.167513	-1.440914
O	2.209546	0.766870	-1.250197
C	0.535050	2.278594	-0.965186
C	0.140917	0.250859	-2.210092
H	-0.509612	2.511875	-1.181576
C	1.399251	3.158540	-0.139742
H	0.629313	0.066542	-3.176396
H	0.069280	-0.689253	-1.646964
H	-0.856239	0.683690	-2.354975
H	2.324636	3.410973	-0.682929
H	0.866992	4.079002	0.133499
H	1.699401	2.621832	0.776520
C	0.265025	0.176233	1.572719
C	-0.937720	0.076850	1.310007
O	1.476893	0.268003	1.824986
Li	2.606424	-0.217227	0.348012
O	2.231850	-2.096265	-0.005190
O	4.528809	0.002016	0.615875
C	1.616882	-2.952404	0.938788
H	0.583247	-3.196159	0.633168
H	2.190872	-3.890401	1.048823
H	1.592566	-2.424104	1.901012
C	2.355455	-2.660588	-1.294961
H	1.367247	-2.951685	-1.695679
H	2.799057	-1.900569	-1.952381
H	3.005138	-3.554685	-1.273405
C	5.402747	-0.817071	-0.137770
H	6.422230	-0.795950	0.287664
H	5.018273	-1.845321	-0.095383
H	5.448051	-0.485796	-1.191374
C	4.941831	1.355519	0.676613
H	4.999192	1.798284	-0.333497
H	4.200631	1.905793	1.272472
H	5.929624	1.439186	1.164626
C	-2.306370	0.033748	0.896735
C	-3.242510	0.996641	1.341990
C	-2.776657	-0.963544	0.009546
C	-4.567445	0.968315	0.922167
H	-2.909897	1.779304	2.029237
C	-4.100850	-0.993328	-0.412414
H	-2.078945	-1.725012	-0.349520
C	-5.018461	-0.026624	0.036452
H	-4.436510	-1.774918	-1.099828
H	-5.268962	1.726597	1.281188
C	-6.392512	-0.055512	-0.402578
C	-7.545799	-0.076372	-0.777756
H	-8.578370	-0.097924	-1.089785

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	1.302353
N1	C4	1.464430
N1	C3	1.289719
C3	H5	1.092045
C3	C6	1.484084
C4	H7	1.098293
C4	H9	1.096656
C4	H8	1.098206
C6	H10	1.102321
C6	H12	1.103486
C6	H11	1.097821
C13	C14	1.235107
C13	O15	1.241243
C14	C35	1.430334
Li16	O18	1.953300
Li16	O2	1.918393
Li16	O15	1.921650
Li16	O17	1.948292
O17	C19	1.415010
O17	C23	1.413240
O18	C31	1.416420
O18	C27	1.415151
C19	H21	1.105174
C19	H22	1.097983
C19	H20	1.105089
C23	H25	1.098459
C23	H24	1.105381
C23	H26	1.105424
C27	H30	1.105385
C27	H29	1.098597
C27	H28	1.104892
C31	H33	1.098739
C31	H34	1.104940
C31	H32	1.104379
C35	C37	1.415226
C35	C36	1.414840
C36	C38	1.390146
C36	H39	1.093390
C37	H41	1.093418
C37	C40	1.390117
C38	H44	1.093624
C38	C42	1.406346
C40	H43	1.093658
C40	C42	1.406416
C42	C45	1.442774
C45	C46	1.212957
C46	H47	1.078902

Solvation input


CPCM Dielectric	-0.03471184821626Eh
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	-1026.06935747568946	Eh
Nuclear Repulsion	1835.58568529973559	Eh
Electronic Energy	-2861.61868867319527	Eh
One Electron Energy	-5043.62233256446143	Eh
Two Electron Energy	2182.00364389126617	Eh
Potential Energy	-2046.99230374033777	Eh
Kinetic Energy	1020.92294626464820	Eh
Virial Ratio	2.00504093989646

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	22.184060548	-19.235242260	2.948818288
y	-3.168627592	3.014265513	-0.154362079
z	-8.111435414	5.459123187	-2.652312227
μ [Debye]			10.088766445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1026.06935748	Eh
Dispersion correction	-0.09365232	Eh
Final Single Point Energy	-1026.1630098	Eh
CPCM Dielectric	-0.03471185	Eh
Nuclear Repulsion	1835.5856853	Eh

Report data

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