SP_constrD0_179-0

Title:	SP_constrD0_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503523
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_179-0
N	0.108534	1.498209	-1.639486
O	1.120147	1.443397	-0.690695
C	-1.134127	1.703483	-0.917075
C	0.099148	0.269107	-2.412216
H	-1.963610	1.504331	-1.613876
C	-1.245950	3.140542	-0.412840
H	1.059544	0.175420	-2.943390
H	-0.035588	-0.633180	-1.779218
H	-0.709154	0.299729	-3.161269
H	-1.217791	3.845169	-1.259926
H	-2.187041	3.291398	0.139456
H	-0.404821	3.365590	0.259829
C	-0.220744	0.462396	1.030859
C	-1.262869	0.694325	0.242781
O	0.701046	0.237011	1.738389
Li	2.088688	0.110618	0.044868
O	2.099163	-1.796890	-0.276469
O	3.907100	0.557013	0.426705
C	1.125567	-2.717053	0.184831
H	0.281367	-2.790863	-0.524454
H	1.571962	-3.718345	0.318656
H	0.758697	-2.357675	1.154947
C	2.756461	-2.213605	-1.460032
H	2.032021	-2.391242	-2.274423
H	3.449911	-1.415530	-1.762022
H	3.330585	-3.140114	-1.280479
C	4.940792	-0.319601	0.830010
H	5.399329	0.022441	1.775268
H	4.497167	-1.313101	0.982182
H	5.724548	-0.386116	0.053558
C	4.329308	1.891708	0.202707
H	5.108340	1.928191	-0.580303
H	3.447169	2.455968	-0.131006
H	4.730404	2.335431	1.131598
C	-2.548081	0.012454	0.547845
C	-3.772658	0.532565	0.092412
C	-2.579352	-1.179903	1.298922
C	-4.977743	-0.114493	0.377520
H	-3.793346	1.460680	-0.483581
C	-3.783511	-1.818133	1.590285
H	-1.641846	-1.624707	1.648246
C	-4.993386	-1.290783	1.128529
H	-5.915524	0.313739	0.010190
H	-3.774891	-2.742949	2.175281
H	-5.938439	-1.794739	1.350692

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	1.388009
N1	C3	1.451972
N1	C4	1.451858
C3	C6	1.527055
C3	H5	1.101470
C3	C14	1.542803
C4	H9	1.102438
C4	H8	1.110388
C4	H7	1.101492
C6	H10	1.102201
C6	H12	1.100285
C6	H11	1.101563
C13	C14	1.326982
C13	O15	1.183678
C14	C35	1.486534
Li16	O2	1.804279
Li16	O18	1.910940
Li16	O15	2.193066
Li16	O17	1.934413
O17	C19	1.416823
O17	C23	1.416515
O18	C27	1.414081
O18	C31	1.417690
C19	H21	1.104429
C19	H22	1.097666
C19	H20	1.105082
C23	H25	1.099543
C23	H26	1.104661
C23	H24	1.104355
C27	H28	1.104881
C27	H30	1.105249
C27	H29	1.098636
C31	H34	1.104811
C31	H33	1.099055
C31	H32	1.105136
C35	C37	1.409542
C35	C36	1.406244
C36	H39	1.092517
C36	C38	1.397212
C37	H41	1.094895
C37	C40	1.393639
C38	H43	1.094416
C38	C42	1.395678
C40	C42	1.398254
C40	H44	1.094340
C42	H45	1.093825

Solvation input


CPCM Dielectric	-0.02553982215300Eh
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	-949.86620827367369	Eh
Nuclear Repulsion	1703.58257482470776	Eh
Electronic Energy	-2653.42083904890478	Eh
One Electron Energy	-4678.82601568426253	Eh
Two Electron Energy	2025.40517663535775	Eh
Potential Energy	-1895.00150802068538	Eh
Kinetic Energy	945.13529974701157	Eh
Virial Ratio	2.00500553574491

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.540816815	-9.629508720	1.911308095
y	-4.245492371	1.736355673	-2.509136699
z	-7.723795273	7.770192544	0.046397272
μ [Debye]			8.018161442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-949.86620827	Eh
Dispersion correction	-0.09257213	Eh
Final Single Point Energy	-949.9587804	Eh
CPCM Dielectric	-0.02553982	Eh
Nuclear Repulsion	1703.58257482	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License