SP_constrD14_178-5

Title:	SP_constrD14_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503526
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23LiN2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_constrD14_178-5
N	1.370525	1.892274	-1.203935
O	2.105081	1.364204	-0.156271
C	0.034736	2.087510	-0.674254
C	1.393692	0.973157	-2.329216
H	-0.653528	2.210665	-1.524807
C	-0.033857	3.331493	0.209323
H	2.435024	0.850257	-2.666035
H	0.993809	-0.029203	-2.070373
H	0.805896	1.386925	-3.164579
H	0.212798	4.230292	-0.378564
H	-1.041148	3.457267	0.636913
H	0.687777	3.239099	1.034525
C	0.493867	0.148459	0.839162
C	-0.396089	0.832365	0.109524
O	1.257084	-0.467825	1.500505
Li	2.959323	-0.200012	0.158230
O	3.086732	-1.799542	-0.894299
O	4.592000	-0.042739	1.135924
C	2.016108	-2.673686	-1.204747
H	1.675707	-2.525248	-2.244784
H	2.324509	-3.726380	-1.074353
H	1.187705	-2.454451	-0.517566
C	4.211376	-1.957700	-1.741240
H	3.935248	-1.783920	-2.796429
H	4.968476	-1.219726	-1.440908
H	4.636280	-2.972493	-1.642220
C	5.441176	-1.087307	1.570136
H	5.489577	-1.120305	2.673403
H	5.026514	-2.035194	1.200007
H	6.462397	-0.955777	1.169025
C	4.994982	1.248697	1.561599
H	5.998049	1.493271	1.168119
H	4.257718	1.961870	1.167132
H	5.015588	1.306748	2.664697
C	-1.801538	0.392800	0.152248
C	-2.833050	1.177272	-0.407172
C	-2.167149	-0.835661	0.754751
C	-4.158943	0.760454	-0.372373
H	-2.606311	2.137250	-0.872649
C	-3.484735	-1.261303	0.798419
H	-1.399063	-1.479679	1.192712
C	-4.476102	-0.456316	0.229630
H	-3.747518	-2.212323	1.263764
H	-4.945087	1.379205	-0.807462
N	-5.868044	-0.898361	0.266969
O	-6.120321	-1.965876	0.799556
O	-6.716240	-0.181183	-0.235850

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	1.384207
N1	C4	1.453124
N1	C3	1.450176
C3	H5	1.101052
C3	C6	1.527386
C3	C14	1.541203
C4	H7	1.101328
C4	H9	1.102061
C4	H8	1.109789
C6	H10	1.101948
C6	H12	1.100114
C6	H11	1.101493
C13	C14	1.338701
C13	O15	1.183081
C14	C35	1.473204
Li16	O18	1.909517
Li16	O2	1.809810
Li16	O15	2.184272
Li16	O17	1.918996
O17	C19	1.416595
O17	C23	1.416738
O18	C31	1.418239
O18	C27	1.414483
C19	H22	1.098423
C19	H21	1.104662
C19	H20	1.104348
C23	H25	1.099093
C23	H26	1.104605
C23	H24	1.104477
C27	H30	1.105026
C27	H29	1.098831
C27	H28	1.104821
C31	H32	1.104892
C31	H34	1.104817
C31	H33	1.098990
C35	C37	1.416262
C35	C36	1.411511
C36	C38	1.390302
C36	H39	1.090705
C37	C40	1.385320
C37	H41	1.093858
C38	H44	1.090953
C38	C42	1.394104
C40	H43	1.090890
C40	C42	1.397975
C42	N45	1.460925
N45	O47	1.219265
N45	O46	1.219377

Solvation input


CPCM Dielectric	-0.02740968813384Eh
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	-1154.48866992580656	Eh
Nuclear Repulsion	2052.98783565762869	Eh
Electronic Energy	-3207.44630622416253	Eh
One Electron Energy	-5654.30520414888360	Eh
Two Electron Energy	2446.85889792472108	Eh
Potential Energy	-2303.58319744483879	Eh
Kinetic Energy	1149.09452751903223	Eh
Virial Ratio	2.00469425471760

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	38.860380817	-33.970522963	4.889857854
y	1.428785841	-3.065179949	-1.636394108
z	-7.282559146	6.723715162	-0.558843984
μ [Debye]			13.183285230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.48866993	Eh
Dispersion correction	-0.09801048	Eh
Final Single Point Energy	-1154.5866804	Eh
CPCM Dielectric	-0.02740969	Eh
Nuclear Repulsion	2052.98783566	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License