SP_D18

Title:	SP_D18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484763
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H29LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

53
SP_D18
N	1.574381	1.764157	-1.490306
O	2.005901	1.047932	-0.331636
C	0.152542	2.088467	-1.197952
C	1.723677	0.859087	-2.623023
H	-0.390967	2.055373	-2.157605
C	0.039874	3.493899	-0.607396
H	2.781561	0.574753	-2.719522
H	1.107633	-0.054704	-2.525150
H	1.426095	1.400466	-3.533259
H	0.385228	4.256477	-1.325082
H	-1.004350	3.717025	-0.337053
H	0.650941	3.569302	0.306647
C	0.865746	0.434217	0.274174
C	-0.272377	0.982447	-0.251553
O	1.183251	-0.457423	1.110868
Li	2.917790	-0.690715	0.276976
O	2.861576	-2.059652	-1.046675
O	4.707176	-0.422154	0.853333
C	1.685394	-2.819734	-1.272021
H	1.274065	-2.613452	-2.275964
H	1.898730	-3.900247	-1.186355
H	0.951356	-2.527657	-0.509025
C	3.876672	-2.276823	-2.008752
H	3.502968	-2.066437	-3.026591
H	4.709376	-1.596145	-1.783429
H	4.238982	-3.319680	-1.968237
C	5.638195	-1.464173	1.088938
H	5.882298	-1.534027	2.163710
H	5.180148	-2.408117	0.761801
H	6.567760	-1.293638	0.517350
C	5.170605	0.861310	1.242515
H	6.088163	1.126679	0.688231
H	4.379915	1.586140	1.004841
H	5.380483	0.888008	2.326445
C	-1.653146	0.627200	0.069750
C	-2.744968	1.244175	-0.571141
C	-1.976689	-0.361792	1.023114
C	-4.068757	0.907123	-0.283757
H	-2.564863	2.013239	-1.328265
C	-3.294233	-0.707170	1.316477
H	-1.164049	-0.875465	1.542859
C	-4.385585	-0.071938	0.681726
H	-3.467772	-1.484876	2.062087
H	-4.861184	1.426701	-0.824864
N	-5.705893	-0.392598	0.997912
C	-6.761406	0.079213	0.126657
C	-5.963600	-1.589831	1.770315
H	-7.731512	-0.248037	0.525571
H	-6.781535	1.180340	0.080633
H	-6.670225	-0.299873	-0.911935
H	-7.044942	-1.682151	1.941331
H	-5.613838	-2.515017	1.268128
H	-5.479204	-1.541678	2.759081

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	1.457563
N1	O2	1.428882
N1	C3	1.487372
O2	C13	1.429547
C3	C6	1.528623
C3	H5	1.103373
C3	C14	1.516413
C4	H7	1.099671
C4	H9	1.100080
C4	H8	1.106392
C6	H10	1.102664
C6	H11	1.101487
C6	H12	1.102072
C13	O15	1.263285
C13	C14	1.368309
C14	C35	1.461492
Li16	O2	2.055442
Li16	O18	1.899004
Li16	O15	1.938666
Li16	O17	1.905046
O17	C23	1.415336
O17	C19	1.418418
O18	C31	1.418982
O18	C27	1.417078
C19	H21	1.104699
C19	H20	1.104376
C19	H22	1.098309
C23	H25	1.098858
C23	H26	1.104745
C23	H24	1.104497
C27	H30	1.104485
C27	H28	1.104355
C27	H29	1.099025
C31	H32	1.104339
C31	H34	1.104385
C31	H33	1.098662
C35	C36	1.408359
C35	C37	1.411272
C36	C38	1.395927
C36	H39	1.094136
C37	C40	1.393295
C37	H41	1.092876
C38	H44	1.091191
C38	C42	1.411063
C40	H43	1.091273
C40	C42	1.413322
C42	N45	1.394994
N45	C46	1.447687
N45	C47	1.447890
C46	H48	1.098786
C46	H50	1.109366
C46	H49	1.102272
C47	H52	1.109277
C47	H53	1.102096
C47	H51	1.098667

Solvation input


CPCM Dielectric	-0.03353065477553Eh
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	-1083.98752444229945	Eh
Nuclear Repulsion	2090.10446096296755	Eh
Electronic Energy	-3174.05572637598743	Eh
One Electron Energy	-5631.25842906829621	Eh
Two Electron Energy	2457.20270269230878	Eh
Potential Energy	-2162.49714776178462	Eh
Kinetic Energy	1078.50962331948517	Eh
Virial Ratio	2.00507913977249

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.410298485	1.696780085	3.107078569
y	-5.624367013	3.508955576	-2.115411437
z	-6.685375690	5.250872242	-1.434503449
μ [Debye]			10.226340093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.98752444	Eh
Dispersion correction	-0.1052031	Eh
Final Single Point Energy	-1084.09272755	Eh
CPCM Dielectric	-0.03353065	Eh
Nuclear Repulsion	2090.10446096	Eh

Report data

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