Ce(O)(OH)(NO3)2

Title:	Ce(O)(OH)(NO3)2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193898
Program:	Orca 4.0.1 - RELEASE
Author:	Bandeira, Nuno
Formula:	HCeN2O8
Calculation type:	Geometry optimization Minimum
Method:	RI-MP2

JOB |

Atomic coordinates [Å]

12
Ce(O)(OH)(NO3)2
Ce	0.741033	0.032484	-0.198330
O	-1.266140	1.442036	0.283156
O	0.457372	2.513674	-0.467026
O	-1.217355	-1.473371	0.189534
O	0.594962	-2.462741	-0.458003
O	1.800712	0.064325	-2.057150
O	1.789294	0.058887	1.326810
N	-0.614232	-2.568226	-0.078057
N	-0.728027	2.563887	-0.007891
O	-1.171657	-3.650848	0.023691
O	-1.321502	3.621062	0.144242
H	2.589784	0.109590	-2.602603

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Ce1	O5	2.512949
Ce1	O3	2.511765
Ce1	O4	2.500664
Ce1	O2	2.499482
Ce1	O6	2.139894
Ce1	O7	1.850838
O2	N9	1.277820
O3	N9	1.272202
O4	N8	1.278307
O5	N8	1.271863
O6	H12	0.960314
N8	O10	1.221943
N9	O11	1.221874

Total SCF energy

	Value	Units
Total Energy	-9728.70595124	Eh
Nuclear Repulsion	1419.85584167	Eh
Electronic Energy	-11148.56179291	Eh
One Electron Energy	-16060.76382705	Eh
Two Electron Energy	4912.20203414	Eh
Potential Energy	-20003.40321649	Eh
Kinetic Energy	10274.69726526	Eh
Virial Ratio	1.94686059
MP2 Energy	-9731.86775944	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.39831	8.89018	0.49187
y	-0.16593	0.18765	0.02171
z	-1.44007	0.50583	-0.93424
μ [Debye]			2.68424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-9728.70595124	Eh
Nuclear Repulsion	1419.85584167	Eh
Zero point vibrational energy	0.0461741	Eh
MP2 Energy	-9731.86775944	Eh

Report data

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