SP_constrD15_179-0

Title:	SP_constrD15_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503531
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F3LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD15_179-0
N	-0.079954	-0.273393	-2.070884
O	1.134055	-0.614976	-1.495539
C	-0.511081	0.951760	-1.426503
C	-1.025026	-1.359176	-1.888352
H	-1.566935	1.111853	-1.695963
C	0.310104	2.145844	-1.909332
H	-0.664728	-2.242620	-2.438438
H	-1.146912	-1.642611	-0.820779
H	-2.009426	-1.076838	-2.296710
H	0.199140	2.268740	-2.998892
H	-0.017062	3.074800	-1.416009
H	1.373392	1.982805	-1.679397
C	0.558872	0.183248	0.703270
C	-0.445704	0.824552	0.108764
O	1.441753	-0.373794	1.246092
Li	1.882924	-1.943538	-0.582879
O	1.306042	-3.601374	0.176682
O	3.783586	-1.810299	-0.383104
C	1.415147	-3.820218	1.572633
H	0.433244	-3.703137	2.064861
H	1.806065	-4.832605	1.777948
H	2.111129	-3.074722	1.980076
C	0.450031	-4.521169	-0.478402
H	-0.585333	-4.432318	-0.103981
H	0.468747	-4.293810	-1.552980
H	0.802339	-5.556276	-0.322384
C	4.665262	-2.720741	0.244098
H	4.906120	-2.392943	1.271754
H	4.168169	-3.699974	0.281750
H	5.603879	-2.814619	-0.330972
C	4.311507	-0.502008	-0.529482
H	5.212651	-0.516437	-1.168279
H	3.531493	0.109374	-1.004239
H	4.572850	-0.073028	0.454234
C	-1.449560	1.480500	0.978784
C	-2.357827	2.417364	0.453754
C	-1.521206	1.187254	2.357107
C	-3.291167	3.026599	1.283110
H	-2.356611	2.706296	-0.597755
C	-2.457774	1.816288	3.160007
H	-0.857928	0.457836	2.828881
C	-3.360720	2.743345	2.642223
F	-2.523440	1.534127	4.466519
F	-4.264497	3.337498	3.428458
F	-4.152078	3.918214	0.778073

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	C3	1.449861
N1	C4	1.451001
N1	O2	1.386189
C3	C6	1.527516
C3	C14	1.541915
C3	H5	1.101393
C4	H7	1.101309
C4	H9	1.102504
C4	H8	1.111262
C6	H12	1.100015
C6	H11	1.101528
C6	H10	1.102070
C13	O15	1.176618
C13	C14	1.331871
C14	C35	1.481529
Li16	O2	1.777310
Li16	O18	1.915771
Li16	O17	1.912628
O17	C23	1.417008
O17	C19	1.417207
O18	C31	1.418363
O18	C27	1.414086
C19	H21	1.104490
C19	H20	1.104595
C19	H22	1.098255
C23	H26	1.104495
C23	H25	1.098526
C23	H24	1.104565
C27	H28	1.105233
C27	H29	1.098825
C27	H30	1.104772
C31	H34	1.104546
C31	H33	1.098910
C31	H32	1.104686
C35	C36	1.406527
C35	C37	1.410993
C36	C38	1.389288
C36	H39	1.090484
C37	H41	1.092959
C37	C40	1.384735
C38	C42	1.390057
C38	F45	1.338360
C40	F43	1.338245
C40	C42	1.393860
C42	F44	1.337160

Solvation input


CPCM Dielectric	-0.02478841330410Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1247.70539276645604	Eh
Nuclear Repulsion	2104.95845614704103	Eh
Electronic Energy	-3352.63956871468736	Eh
One Electron Energy	-5895.04368699784482	Eh
Two Electron Energy	2542.40411828315746	Eh
Potential Energy	-2489.87332997420890	Eh
Kinetic Energy	1242.16793720775308	Eh
Virial Ratio	2.00445789606448

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	37.825242681	-35.506832049	2.318410631
y	-36.427935074	32.982118444	-3.445816629
z	-24.393433554	24.849180904	0.455747350
μ [Debye]			10.619845504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.70539277	Eh
Dispersion correction	-0.0925045	Eh
Final Single Point Energy	-1247.79789727	Eh
CPCM Dielectric	-0.02478841	Eh
Nuclear Repulsion	2104.95845615	Eh

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