SP_constrD1

Title:	SP_constrD1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484782
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C9H20LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
SP_constrD1
N	-2.089510	-0.297242	-1.113387
O	-0.860585	0.283591	-0.840189
C	-2.990221	0.039418	-0.023575
C	-1.921785	-1.727983	-1.275357
H	-3.890949	-0.588286	-0.125161
C	-3.408551	1.507221	-0.099486
H	-1.286657	-1.916307	-2.155479
H	-1.437718	-2.202482	-0.394257
H	-2.899666	-2.208184	-1.446627
H	-3.905567	1.711665	-1.062051
H	-4.104415	1.760872	0.716188
H	-2.520895	2.152262	-0.018119
C	-1.102284	-0.095343	1.641736
C	-2.369015	-0.280230	1.346308
H	-3.005230	-0.648800	2.157204
O	0.039793	0.071350	1.908092
Li	0.764663	0.049165	-0.186056
O	2.003374	-1.424181	-0.188654
O	1.933127	1.606090	-0.155987
C	2.939795	-1.487691	0.872081
H	2.583795	-2.162555	1.670826
H	3.919154	-1.844363	0.505921
H	3.053867	-0.474265	1.280585
C	1.776752	-2.670093	-0.822058
H	1.339833	-3.398808	-0.115576
H	1.076176	-2.503295	-1.651013
H	2.721391	-3.079248	-1.222770
C	3.009710	1.685717	-1.071541
H	3.775888	2.396269	-0.713135
H	3.455200	0.684642	-1.153051
H	2.658159	2.008618	-2.068438
C	1.272306	2.842857	0.048196
H	0.824161	3.210662	-0.892004
H	0.476020	2.678410	0.786431
H	1.977065	3.600122	0.435780

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	1.449616
N1	C3	1.453379
N1	O2	1.386456
C3	C6	1.528139
C3	C14	1.537742
C3	H5	1.102562
C4	H8	1.111669
C4	H7	1.101575
C4	H9	1.102804
C6	H12	1.100287
C6	H10	1.102431
C6	H11	1.101767
C13	O16	1.184513
C13	C14	1.313799
C14	H15	1.094608
Li17	O19	1.946851
Li17	O18	1.924879
Li17	O2	1.767562
Li17	O16	2.216164
O18	C24	1.415929
O18	C20	1.416360
O19	C32	1.417028
O19	C28	1.415490
C20	H23	1.098599
C20	H22	1.104732
C20	H21	1.104614
C24	H25	1.105007
C24	H26	1.098087
C24	H27	1.104681
C28	H29	1.104703
C28	H30	1.098752
C28	H31	1.105286
C32	H35	1.104698
C32	H33	1.104577
C32	H34	1.098228

Solvation input


CPCM Dielectric	-0.02069348769248Eh
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	-718.64236897495084	Eh
Nuclear Repulsion	1050.18046814053514	Eh
Electronic Energy	-1768.80227167086446	Eh
One Electron Energy	-3066.07191505736455	Eh
Two Electron Energy	1297.26964338650009	Eh
Potential Energy	-1433.74081382493387	Eh
Kinetic Energy	715.09844484998291	Eh
Virial Ratio	2.00495585489032

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.108419943	-1.706368831	2.402051112
y	-0.952525510	0.233953569	-0.718571940
z	-4.670060026	5.275325760	0.605265735
μ [Debye]			6.555938022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-718.64236897	Eh
Dispersion correction	-0.06009866	Eh
Final Single Point Energy	-718.70246764	Eh
CPCM Dielectric	-0.02069349	Eh
Nuclear Repulsion	1050.18046814	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License