SP_constrD1_178-5

Title:	SP_constrD1_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503542
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_178-5
N	-2.057521	-0.294732	-1.133050
O	-0.832143	0.295645	-0.861298
C	-2.962492	0.030252	-0.043764
C	-1.878975	-1.723280	-1.300296
H	-3.864041	-0.593565	-0.159921
C	-3.376043	1.499988	-0.103312
H	-1.242377	-1.903634	-2.181102
H	-1.391176	-2.197400	-0.420998
H	-2.853117	-2.210713	-1.473048
H	-3.860882	1.719064	-1.068863
H	-4.080871	1.743819	0.707588
H	-2.487764	2.141466	-0.003113
C	-1.105115	-0.093551	1.657715
C	-2.357810	-0.312908	1.329448
H	-2.998067	-0.724333	2.116118
O	0.032195	0.095705	1.924924
Li	0.778994	0.062030	-0.176005
O	2.020568	-1.408640	-0.146555
O	1.943787	1.621666	-0.126821
C	2.940437	-1.466030	0.928861
H	2.575236	-2.141765	1.722712
H	3.927316	-1.818009	0.578694
H	3.042786	-0.451631	1.338000
C	1.811499	-2.656025	-0.783102
H	1.370114	-3.387873	-0.082667
H	1.121043	-2.493959	-1.621437
H	2.764414	-3.058460	-1.170834
C	3.043251	1.699933	-1.014750
H	3.799207	2.412610	-0.639195
H	3.492026	0.699260	-1.081773
H	2.716851	2.019254	-2.021312
C	1.275737	2.857818	0.056102
H	0.852299	3.222227	-0.896780
H	0.460049	2.694062	0.772954
H	1.968587	3.617406	0.460331

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	1.449344
N1	C3	1.452973
N1	O2	1.387064
C3	C6	1.527971
C3	C14	1.539191
C3	H5	1.102466
C4	H8	1.111712
C4	H7	1.101637
C4	H9	1.102899
C6	H12	1.100261
C6	H10	1.102430
C6	H11	1.101724
C13	O16	1.183509
C13	C14	1.313439
C14	H15	1.094554
Li17	O19	1.947210
Li17	O18	1.924901
Li17	O2	1.766342
Li17	O16	2.229965
O18	C24	1.415935
O18	C20	1.416323
O19	C32	1.416977
O19	C28	1.415403
C20	H23	1.098579
C20	H22	1.104734
C20	H21	1.104622
C24	H25	1.105003
C24	H26	1.098089
C24	H27	1.104689
C28	H29	1.104726
C28	H30	1.098744
C28	H31	1.105292
C32	H35	1.104724
C32	H33	1.104571
C32	H34	1.098198

Solvation input


CPCM Dielectric	-0.02087984734431Eh
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	-718.64171913311452	Eh
Nuclear Repulsion	1050.11349636620207	Eh
Electronic Energy	-1768.73449542132698	Eh
One Electron Energy	-3065.92997894311566	Eh
Two Electron Energy	1297.19548352178867	Eh
Potential Energy	-1433.74015200811641	Eh
Kinetic Energy	715.09843287500189	Eh
Virial Ratio	2.00495496297463

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.227596676	-1.825166709	2.402429967
y	-0.992216653	0.256731009	-0.735485644
z	-4.572542969	5.267641879	0.695098910
μ [Debye]			6.626137039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-718.64171913	Eh
Dispersion correction	-0.06011484	Eh
Final Single Point Energy	-718.70183398	Eh
CPCM Dielectric	-0.02087985	Eh
Nuclear Repulsion	1050.11349637	Eh

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