trans_NdO(OH)2(NO3)2

Title:	trans_NdO(OH)2(NO3)2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193886
Program:	Orca 4.0.1.2 - RELEASE
Author:	Bandeira, Nuno
Formula:	H2N2NdO9
Calculation type:	Geometry optimization
Method:	RI-MP2 mp2

JOB |

Atomic coordinates [Å]

14
trans_NdO(OH)2(NO3)2
Nd	0.037418	-0.211981	0.063144
O	1.962836	0.078261	-1.393518
O	0.044542	-0.155960	-2.358096
O	-0.290314	1.812586	0.059287
O	0.082875	-0.259819	2.485231
O	1.978452	0.051709	1.492282
O	0.322171	-2.242525	0.057851
N	1.339995	-0.078790	2.588291
N	1.301128	0.018211	-2.481040
O	1.836878	0.121899	-3.573726
O	1.901226	-0.032971	3.672564
O	-2.068852	-0.519615	0.172045
H	0.481590	-3.188629	0.109041
H	-0.446478	2.760530	0.072629

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	4
Charge	-1

Bond distances

Atom1	Atom2	Distance
Nd1	N9	2.850057
Nd1	N8	2.844436
Nd1	O2	2.431736
Nd1	O6	2.424785
Nd1	O5	2.422986
Nd1	O3	2.421898
Nd1	O12	2.131401
Nd1	O4	2.050925
Nd1	O7	2.050420
O2	N9	1.274428
O3	N9	1.274543
O4	H14	0.960814
O5	N8	1.274262
O6	N8	1.275105
O7	H13	0.960806
N8	O11	1.221772
N9	O10	1.221369

Total SCF energy

	Value	Units
Total Energy	-10593.78208090	Eh
Nuclear Repulsion	1695.99175695	Eh
Electronic Energy	-12289.77383785	Eh
One Electron Energy	-17784.95721732	Eh
Two Electron Energy	5495.18337946	Eh
Potential Energy	-21824.12324190	Eh
Kinetic Energy	11230.34116100	Eh
Virial Ratio	1.94331792
MP2 Energy	-10597.08248194	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.06862	-8.11116	-0.04254
y	1.13562	-1.13523	0.00038
z	0.08639	-0.11980	-0.03341
μ [Debye]			0.13751

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-10593.7820809	Eh
Nuclear Repulsion	1695.99175695	Eh
<S^2>	3.761	(expected value: 3.75)
MP2 Energy	-10597.08248194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License