SP_constrD0_178-0

Title:	SP_constrD0_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503521
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD0_178-0
N	0.106866	1.511531	-1.624405
O	1.090112	1.461330	-0.646279
C	-1.155187	1.686661	-0.926887
C	0.136358	0.289345	-2.408283
H	-1.967219	1.459255	-1.635589
C	-1.315790	3.123376	-0.434253
H	1.113733	0.211977	-2.910211
H	-0.008400	-0.620292	-1.788425
H	-0.648097	0.318649	-3.182163
H	-1.300995	3.823059	-1.285791
H	-2.265925	3.249768	0.108559
H	-0.488222	3.377767	0.244838
C	-0.214132	0.473064	1.024664
C	-1.263784	0.682728	0.237120
O	0.706380	0.249188	1.736731
Li	2.088915	0.119717	0.051450
O	2.098381	-1.786862	-0.276900
O	3.911917	0.568690	0.405888
C	1.119279	-2.698597	0.190505
H	0.265870	-2.758201	-0.509033
H	1.555687	-3.705606	0.313322
H	0.768001	-2.340520	1.166810
C	2.745810	-2.210063	-1.463675
H	2.016120	-2.378223	-2.275365
H	3.447881	-1.420309	-1.767445
H	3.309304	-3.143618	-1.287124
C	4.953646	-0.308477	0.787391
H	5.418438	0.022209	1.733606
H	4.516420	-1.306381	0.928787
H	5.731008	-0.359135	0.003425
C	4.326139	1.908650	0.198526
H	5.096583	1.960825	-0.592017
H	3.438403	2.474789	-0.116481
H	4.735211	2.339340	1.130047
C	-2.540384	-0.007390	0.557688
C	-3.770638	0.477283	0.078347
C	-2.558678	-1.174840	1.348033
C	-4.967398	-0.178632	0.378358
H	-3.803178	1.384571	-0.529250
C	-3.754444	-1.821965	1.653379
H	-1.617106	-1.593194	1.718396
C	-4.969821	-1.329168	1.168217
H	-5.909298	0.222563	-0.008503
H	-3.734895	-2.726586	2.268933
H	-5.908321	-1.839998	1.402137

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	1.452265
N1	C3	1.452577
N1	O2	1.387812
C3	C6	1.527296
C3	H5	1.101530
C3	C14	1.540970
C4	H7	1.101444
C4	H9	1.102324
C4	H8	1.110233
C6	H11	1.101534
C6	H12	1.100340
C6	H10	1.102221
C13	C14	1.328892
C13	O15	1.185117
C14	C35	1.486181
Li16	O2	1.812280
Li16	O18	1.910638
Li16	O15	2.183652
Li16	O17	1.934670
O17	C19	1.417169
O17	C23	1.416580
O18	C27	1.414272
O18	C31	1.417770
C19	H21	1.104356
C19	H22	1.097628
C19	H20	1.105085
C23	H25	1.099496
C23	H26	1.104636
C23	H24	1.104340
C27	H28	1.104856
C27	H30	1.105197
C27	H29	1.098623
C31	H34	1.104792
C31	H33	1.099008
C31	H32	1.105108
C35	C37	1.409936
C35	C36	1.406485
C36	H39	1.092431
C36	C38	1.397307
C37	H41	1.094873
C37	C40	1.393508
C38	C42	1.395570
C38	H43	1.094438
C40	C42	1.398346
C40	H44	1.094362
C42	H45	1.093823

Solvation input


CPCM Dielectric	-0.02552431633143Eh
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	-949.86657219618883	Eh
Nuclear Repulsion	1704.74930772721564	Eh
Electronic Energy	-2654.58794456778605	Eh
One Electron Energy	-4681.17483296103455	Eh
Two Electron Energy	2026.58688839324850	Eh
Potential Energy	-1895.00204272562610	Eh
Kinetic Energy	945.13547052943727	Eh
Virial Ratio	2.00500573919218

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.490996459	-9.486602389	2.004394069
y	-4.238301424	1.744658629	-2.493642795
z	-7.896728944	7.828760896	-0.067968048
μ [Debye]			8.133940114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-949.8665722	Eh
Dispersion correction	-0.09272574	Eh
Final Single Point Energy	-949.95929793	Eh
CPCM Dielectric	-0.02552432	Eh
Nuclear Repulsion	1704.74930773	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License