SP_D8

Title:	SP_D8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484768
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_D8
N	1.079269	2.081752	-0.804616
O	1.484945	1.143046	0.196499
C	-0.384913	2.223315	-0.585224
C	1.403068	1.483847	-2.094046
H	-0.846607	2.378764	-1.574599
C	-0.673871	3.434154	0.300897
H	2.486850	1.305990	-2.145589
H	0.867489	0.532340	-2.273006
H	1.132074	2.204732	-2.879379
H	-0.342377	4.367731	-0.182715
H	-1.752895	3.512113	0.507727
H	-0.149744	3.332707	1.265016
C	0.375988	0.325047	0.534317
C	-0.774336	0.895140	0.035059
O	0.702847	-0.706217	1.172524
Li	2.525976	-0.620413	0.484888
O	2.677759	-1.640245	-1.114179
O	4.219831	-0.371691	1.294285
C	1.601017	-2.420671	-1.608984
H	1.235377	-2.016376	-2.569473
H	1.917152	-3.468651	-1.757011
H	0.793657	-2.382178	-0.865419
C	3.775689	-1.551882	-2.004158
H	3.456226	-1.146673	-2.980549
H	4.520074	-0.876116	-1.560494
H	4.234073	-2.544704	-2.160310
C	5.221098	-1.373259	1.358727
H	5.404800	-1.673923	2.405256
H	4.865523	-2.244593	0.791061
H	6.165172	-1.010417	0.915188
C	4.549020	0.815650	1.998796
H	5.469439	1.267164	1.588323
H	3.713810	1.518741	1.875821
H	4.695337	0.603569	3.072518
C	-2.114346	0.357837	0.122383
C	-3.213165	1.036676	-0.459007
C	-2.390744	-0.869388	0.778301
C	-4.503719	0.524383	-0.392229
H	-3.051140	1.986319	-0.975399
C	-3.680141	-1.379748	0.843191
H	-1.566070	-1.416629	1.239266
C	-4.763138	-0.693918	0.260102
H	-3.861466	-2.328797	1.356292
H	-5.330035	1.074190	-0.852099
C	-6.101708	-1.224733	0.332813
C	-7.228479	-1.671219	0.395387
H	-8.230385	-2.067714	0.450879

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	1.457726
N1	O2	1.431074
N1	C3	1.487280
O2	C13	1.418813
C3	H5	1.102809
C3	C6	1.528018
C3	C14	1.516723
C4	H8	1.106452
C4	H7	1.099488
C4	H9	1.099937
C6	H10	1.102422
C6	H12	1.102055
C6	H11	1.101430
C13	O15	1.256046
C13	C14	1.377501
C14	C35	1.446356
Li16	O18	1.893708
Li16	O2	2.068019
Li16	O17	1.902659
Li16	O15	1.950386
O17	C19	1.418897
O17	C23	1.416094
O18	C31	1.419324
O18	C27	1.417684
C19	H20	1.104394
C19	H21	1.104588
C19	H22	1.098272
C23	H25	1.098911
C23	H24	1.104351
C23	H26	1.104624
C27	H30	1.104381
C27	H28	1.104250
C27	H29	1.099046
C31	H32	1.104321
C31	H34	1.104204
C31	H33	1.098652
C35	C36	1.416418
C35	C37	1.418699
C36	C38	1.390120
C36	H39	1.093039
C37	H41	1.091810
C37	C40	1.388244
C38	H44	1.093877
C38	C42	1.406091
C40	H43	1.094004
C40	C42	1.408275
C42	C45	1.441812
C45	C46	1.213622
C46	H47	1.078936

Solvation input


CPCM Dielectric	-0.03327074532568Eh
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	-1026.12074268606875	Eh
Nuclear Repulsion	1878.57582530099899	Eh
Electronic Energy	-2904.66235869179218	Eh
One Electron Energy	-5129.71682153039637	Eh
Two Electron Energy	2225.05446283860419	Eh
Potential Energy	-2047.11987526817120	Eh
Kinetic Energy	1020.99913258210245	Eh
Virial Ratio	2.00501627272789

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.732016131	-18.375811313	5.356204817
y	1.422073142	-2.208529955	-0.786456813
z	-7.772559617	6.274520642	-1.498038975
μ [Debye]			14.277477598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1026.12074269	Eh
Dispersion correction	-0.09617947	Eh
Final Single Point Energy	-1026.21692216	Eh
CPCM Dielectric	-0.03327075	Eh
Nuclear Repulsion	1878.5758253	Eh

Report data

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