GENERAL INFO
| Title: | Pr(eta2-O2)(NO3)2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193891 |
| Program: | Orca 4.0.0.2 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | N2O8Pr |
| Calculation type: | Geometry optimization |
| Method: | RI-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pr1 | O5 | 2.558131 |
| Pr1 | O2 | 2.558060 |
| Pr1 | O3 | 2.493597 |
| Pr1 | O4 | 2.493486 |
| Pr1 | O7 | 2.116605 |
| Pr1 | O6 | 2.116543 |
| O2 | N9 | 1.271355 |
| O3 | N9 | 1.281201 |
| O4 | N8 | 1.281198 |
| O5 | N8 | 1.271351 |
| O6 | O7 | 1.520459 |
| N8 | O10 | 1.221587 |
| N9 | O11 | 1.221588 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -10117.54740489 | Eh |
| Nuclear Repulsion | 1376.74466677 | Eh |
| Electronic Energy | -11494.29207166 | Eh |
| One Electron Energy | -16513.26657253 | Eh |
| Two Electron Energy | 5018.97450087 | Eh |
| Potential Energy | -20824.50585990 | Eh |
| Kinetic Energy | 10706.95845501 | Eh |
| Virial Ratio | 1.94495065 | |
| MP2 Energy | -10120.5706163 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00039 | 0.00042 | 0.00003 |
| y | -0.00185 | 0.00246 | 0.00061 |
| z | -8.38233 | 7.37363 | -1.00870 |
| μ [Debye] | 2.56391 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Natural orbitals
| N[1]= | 2.00000 |
| N[2]= | 2.00000 |
| N[3]= | 2.00000 |
| N[4]= | 2.00000 |
| N[5]= | 2.00000 |
| N[6]= | 2.00000 |
| N[7]= | 2.00000 |
| N[8]= | 2.00000 |
| N[9]= | 2.00000 |
| N[10]= | 2.00000 |
| N[11]= | 2.00000 |
| N[12]= | 2.00000 |
| N[13]= | 2.00000 |
| N[14]= | 2.00000 |
| N[15]= | 2.00000 |
| N[16]= | 2.00000 |
| N[17]= | 2.00000 |
| N[18]= | 2.00000 |
| N[19]= | 2.00000 |
| N[20]= | 2.00000 |
| N[21]= | 2.00000 |
| N[22]= | 2.00000 |
| N[23]= | 2.00000 |
| N[24]= | 2.00000 |
| N[25]= | 2.00000 |
| N[26]= | 2.00000 |
| N[27]= | 2.00000 |
| N[28]= | 2.00000 |
| N[29]= | 2.00000 |
| N[30]= | 2.00000 |
| N[31]= | 2.00000 |
| N[32]= | 2.00000 |
| N[33]= | 2.00000 |
| N[34]= | 2.00000 |
| N[35]= | 2.00000 |
| N[36]= | 2.00000 |
| N[37]= | 2.00000 |
| N[38]= | 2.00000 |
| N[39]= | 2.00000 |
| N[40]= | 2.00000 |
| N[41]= | 2.00000 |
| N[42]= | 2.00000 |
| N[43]= | 2.00000 |
| N[44]= | 2.00000 |
| N[45]= | 2.00000 |
| N[46]= | 2.00000 |
| N[47]= | 2.00000 |
| N[48]= | 2.00000 |
| N[49]= | 2.00000 |
| N[50]= | 2.00000 |
| N[51]= | 2.00000 |
| N[52]= | 2.00000 |
| N[53]= | 2.00000 |
| N[54]= | 2.00000 |
| N[55]= | 2.00000 |
| N[56]= | 2.00000 |
| N[57]= | 1.99999 |
| N[58]= | 1.99999 |
| N[59]= | 1.99999 |
| N[60]= | 1.99998 |
| N[61]= | 1.99997 |
| N[62]= | 1.99995 |
| N[63]= | 1.99991 |
| N[64]= | 1.99990 |
| N[65]= | 1.99988 |
| N[66]= | 1.99979 |
| N[67]= | 1.99976 |
| N[68]= | 1.99965 |
| N[69]= | 1.00000 |
| N[70]= | 1.00000 |
| N[71]= | 0.00035 |
| N[72]= | 0.00024 |
| N[73]= | 0.00021 |
| N[74]= | 0.00012 |
| N[75]= | 0.00010 |
| N[76]= | 0.00009 |
| N[77]= | 0.00005 |
| N[78]= | 0.00003 |
| N[79]= | 0.00002 |
| N[80]= | 0.00001 |
| N[81]= | 0.00001 |
| N[82]= | 0.00001 |
| N[83]= | 0.00000 |
| N[84]= | 0.00000 |
| N[85]= | 0.00000 |
| N[86]= | 0.00000 |
| N[87]= | 0.00000 |
| N[88]= | 0.00000 |
| N[89]= | 0.00000 |
| N[90]= | 0.00000 |
| N[91]= | 0.00000 |
| N[92]= | 0.00000 |
| N[93]= | 0.00000 |
| N[94]= | 0.00000 |
| N[95]= | 0.00000 |
| N[96]= | 0.00000 |
| N[97]= | 0.00000 |
| N[98]= | 0.00000 |
| N[99]= | 0.00000 |
| N[100]= | 0.00000 |
| N[101]= | 0.00000 |
| N[102]= | 0.00000 |
| N[103]= | 0.00000 |
| N[104]= | 0.00000 |
| N[105]= | 0.00000 |
| N[106]= | 0.00000 |
| N[107]= | 0.00000 |
| N[108]= | 0.00000 |
| N[109]= | 0.00000 |
| N[110]= | 0.00000 |
| N[111]= | 0.00000 |
| N[112]= | 0.00000 |
| N[113]= | 0.00000 |
| N[114]= | 0.00000 |
| N[115]= | 0.00000 |
| N[116]= | 0.00000 |
| N[117]= | 0.00000 |
| N[118]= | 0.00000 |
| N[119]= | 0.00000 |
| N[120]= | 0.00000 |
| N[121]= | 0.00000 |
| N[122]= | 0.00000 |
| N[123]= | 0.00000 |
| N[124]= | 0.00000 |
| N[125]= | 0.00000 |
| N[126]= | 0.00000 |
| N[127]= | 0.00000 |
| N[128]= | 0.00000 |
| N[129]= | 0.00000 |
| N[130]= | 0.00000 |
| N[131]= | 0.00000 |
| N[132]= | 0.00000 |
| N[133]= | 0.00000 |
| N[134]= | 0.00000 |
| N[135]= | 0.00000 |
| N[136]= | 0.00000 |
| N[137]= | 0.00000 |
| N[138]= | 0.00000 |
| N[139]= | 0.00000 |
| N[140]= | 0.00000 |
| N[141]= | 0.00000 |
| N[142]= | 0.00000 |
| N[143]= | 0.00000 |
| N[144]= | 0.00000 |
| N[145]= | 0.00000 |
| N[146]= | 0.00000 |
| N[147]= | 0.00000 |
| N[148]= | 0.00000 |
| N[149]= | 0.00000 |
| N[150]= | 0.00000 |
| N[151]= | 0.00000 |
| N[152]= | 0.00000 |
| N[153]= | 0.00000 |
| N[154]= | 0.00000 |
| N[155]= | 0.00000 |
| N[156]= | 0.00000 |
| N[157]= | 0.00000 |
| N[158]= | 0.00000 |
| N[159]= | 0.00000 |
| N[160]= | 0.00000 |
| N[161]= | 0.00000 |
| N[162]= | 0.00000 |
| N[163]= | 0.00000 |
| N[164]= | 0.00000 |
| N[165]= | 0.00000 |
| N[166]= | 0.00000 |
| N[167]= | 0.00000 |
| N[168]= | 0.00000 |
| N[169]= | 0.00000 |
| N[170]= | 0.00000 |
| N[171]= | 0.00000 |
| N[172]= | 0.00000 |
| N[173]= | 0.00000 |
| N[174]= | 0.00000 |
| N[175]= | 0.00000 |
| N[176]= | 0.00000 |
| N[177]= | 0.00000 |
| N[178]= | 0.00000 |
| N[179]= | 0.00000 |
| N[180]= | 0.00000 |
| N[181]= | 0.00000 |
| N[182]= | 0.00000 |
| N[183]= | 0.00000 |
| N[184]= | 0.00000 |
| N[185]= | 0.00000 |
| N[186]= | 0.00000 |
| N[187]= | 0.00000 |
| N[188]= | 0.00000 |
| N[189]= | 0.00000 |
| N[190]= | 0.00000 |
| N[191]= | 0.00000 |
| N[192]= | 0.00000 |
| N[193]= | 0.00000 |
| N[194]= | 0.00000 |
| N[195]= | 0.00000 |
| N[196]= | 0.00000 |
| N[197]= | 0.00000 |
| N[198]= | 0.00000 |
| N[199]= | 0.00000 |
| N[200]= | 0.00000 |
| N[201]= | 0.00000 |
| N[202]= | 0.00000 |
| N[203]= | 0.00000 |
| N[204]= | 0.00000 |
| N[205]= | 0.00000 |
| N[206]= | 0.00000 |
| N[207]= | 0.00000 |
| N[208]= | 0.00000 |
| N[209]= | 0.00000 |
| N[210]= | 0.00000 |
| N[211]= | 0.00000 |
| N[212]= | 0.00000 |
| N[213]= | 0.00000 |
| N[214]= | 0.00000 |
| N[215]= | 0.00000 |
| N[216]= | 0.00000 |
| N[217]= | 0.00000 |
| N[218]= | 0.00000 |
| N[219]= | 0.00000 |
| N[220]= | 0.00000 |
| N[221]= | 0.00000 |
| N[222]= | 0.00000 |
| N[223]= | 0.00000 |
| N[224]= | 0.00000 |
| N[225]= | 0.00000 |
| N[226]= | 0.00000 |
| N[227]= | 0.00000 |
| N[228]= | 0.00000 |
| N[229]= | 0.00000 |
| N[230]= | 0.00000 |
| N[231]= | 0.00000 |
| N[232]= | 0.00000 |
| N[233]= | 0.00000 |
| N[234]= | 0.00000 |
| N[235]= | 0.00000 |
| N[236]= | 0.00000 |
| N[237]= | 0.00000 |
| N[238]= | 0.00000 |
| N[239]= | 0.00000 |
| N[240]= | 0.00000 |
| N[241]= | 0.00000 |
| N[242]= | 0.00000 |
| N[243]= | 0.00000 |
| N[244]= | 0.00000 |
| N[245]= | 0.00000 |
| N[246]= | 0.00000 |
| N[247]= | 0.00000 |
| N[248]= | -0.00000 |
| N[249]= | -0.00000 |
| N[250]= | -0.00000 |
| N[251]= | -0.00000 |
| N[252]= | -0.00000 |
| N[253]= | -0.00000 |
| N[254]= | -0.00000 |
| N[255]= | -0.00000 |
| N[256]= | -0.00000 |
| N[257]= | -0.00000 |
| N[258]= | -0.00000 |
| N[259]= | -0.00000 |
| N[260]= | -0.00000 |
| N[261]= | -0.00000 |
| N[262]= | -0.00000 |
| N[263]= | -0.00000 |
| N[264]= | -0.00000 |
| N[265]= | -0.00000 |
| N[266]= | -0.00000 |
| N[267]= | -0.00000 |
| N[268]= | -0.00000 |
| N[269]= | -0.00000 |
| N[270]= | -0.00000 |
| N[271]= | -0.00000 |
| N[272]= | -0.00000 |
| N[273]= | -0.00000 |
| N[274]= | -0.00000 |
| N[275]= | -0.00000 |
| N[276]= | -0.00000 |
| N[277]= | -0.00000 |
| N[278]= | -0.00000 |
| N[279]= | -0.00000 |
| N[280]= | -0.00000 |
| N[281]= | -0.00000 |
| N[282]= | -0.00000 |
| N[283]= | -0.00000 |
| N[284]= | -0.00000 |
| N[285]= | -0.00000 |
| N[286]= | -0.00000 |
| N[287]= | -0.00000 |
| N[288]= | -0.00000 |
| N[289]= | -0.00000 |
| N[290]= | -0.00000 |
| N[291]= | -0.00000 |
| N[292]= | -0.00000 |
| N[293]= | -0.00000 |
| N[294]= | -0.00000 |
| N[295]= | -0.00000 |
| N[296]= | -0.00000 |
| N[297]= | -0.00000 |
| N[298]= | -0.00000 |
| N[299]= | -0.00000 |
| N[300]= | -0.00000 |
| N[301]= | -0.00000 |
| N[302]= | -0.00000 |
| N[303]= | -0.00000 |
| N[304]= | -0.00000 |
| N[305]= | -0.00000 |
| N[306]= | -0.00000 |
| N[307]= | -0.00000 |
| N[308]= | -0.00000 |
| N[309]= | -0.00000 |
| N[310]= | -0.00000 |
| N[311]= | -0.00000 |
| N[312]= | -0.00000 |
| N[313]= | -0.00000 |
| N[314]= | -0.00000 |
| N[315]= | -0.00000 |
| N[316]= | -0.00000 |
| N[317]= | -0.00000 |
| N[318]= | -0.00000 |
| N[319]= | -0.00000 |
| N[320]= | -0.00000 |
| N[321]= | -0.00000 |
| N[322]= | -0.00000 |
| N[323]= | -0.00000 |
| N[324]= | -0.00000 |
| N[325]= | -0.00000 |
| N[326]= | -0.00000 |
| N[327]= | -0.00000 |
| N[328]= | -0.00000 |
| N[329]= | -0.00000 |
| N[330]= | -0.00000 |
| N[331]= | -0.00000 |
| N[332]= | -0.00000 |
| N[333]= | -0.00000 |
| N[334]= | -0.00000 |
| N[335]= | -0.00000 |
| N[336]= | -0.00000 |
| N[337]= | -0.00000 |
| N[338]= | -0.00000 |
| N[339]= | -0.00000 |
| N[340]= | -0.00000 |
| N[341]= | -0.00000 |
| N[342]= | -0.00000 |
| N[343]= | -0.00000 |
| N[344]= | -0.00000 |
| N[345]= | -0.00000 |
| N[346]= | -0.00000 |
| N[347]= | -0.00000 |
| N[348]= | -0.00000 |
| N[349]= | -0.00000 |
| N[350]= | -0.00000 |
| N[351]= | -0.00000 |
| N[352]= | -0.00000 |
| N[353]= | -0.00000 |
| N[354]= | -0.00000 |
| N[355]= | -0.00000 |
| N[356]= | -0.00000 |
| N[357]= | -0.00000 |
| N[358]= | -0.00000 |
| N[359]= | -0.00000 |
| N[360]= | -0.00000 |
| N[361]= | -0.00000 |
| N[362]= | -0.00000 |
| N[363]= | -0.00000 |
| N[364]= | -0.00000 |
| N[365]= | -0.00000 |
| N[366]= | -0.00000 |
| N[367]= | -0.00000 |
| N[368]= | -0.00000 |
| N[369]= | -0.00000 |
| N[370]= | -0.00000 |
| N[371]= | -0.00000 |
| N[372]= | -0.00000 |
| N[373]= | -0.00000 |
| N[374]= | -0.00000 |
| N[375]= | -0.00000 |
| N[376]= | -0.00000 |
| N[377]= | -0.00000 |
| N[378]= | -0.00000 |
| N[379]= | -0.00000 |
| N[380]= | -0.00000 |
| N[381]= | -0.00000 |
| N[382]= | -0.00000 |
| N[383]= | -0.00000 |
| N[384]= | -0.00000 |
| N[385]= | -0.00000 |
| N[386]= | -0.00000 |
| N[387]= | -0.00000 |
| N[388]= | -0.00000 |
| N[389]= | -0.00000 |
| N[390]= | -0.00000 |
| N[391]= | -0.00000 |
| N[392]= | -0.00000 |
| N[393]= | -0.00000 |
| N[394]= | -0.00000 |
| N[395]= | -0.00000 |
| N[396]= | -0.00000 |
| N[397]= | -0.00000 |
| N[398]= | -0.00000 |
| N[399]= | -0.00000 |
| N[400]= | -0.00000 |
| N[401]= | -0.00000 |
| N[402]= | -0.00000 |
| N[403]= | -0.00000 |
| N[404]= | -0.00000 |
| N[405]= | -0.00000 |
| N[406]= | -0.00000 |
| N[407]= | -0.00000 |
| N[408]= | -0.00000 |
| N[409]= | -0.00000 |
| N[410]= | -0.00000 |
| N[411]= | -0.00000 |
| N[412]= | -0.00000 |
| N[413]= | -0.00000 |
| N[414]= | -0.00000 |
| N[415]= | -0.00000 |
| N[416]= | -0.00000 |
| N[417]= | -0.00000 |
| N[418]= | -0.00000 |
| N[419]= | -0.00000 |
| N[420]= | -0.00000 |
| N[421]= | -0.00000 |
| N[422]= | -0.00000 |
| N[423]= | -0.00000 |
| N[424]= | -0.00000 |
| N[425]= | -0.00000 |
| N[426]= | -0.00000 |
| N[427]= | -0.00000 |
| N[428]= | -0.00000 |
| N[429]= | -0.00000 |
| N[430]= | -0.00000 |
| N[431]= | -0.00000 |
| N[432]= | -0.00000 |
| N[433]= | -0.00000 |
| N[434]= | -0.00000 |
| N[435]= | -0.00000 |
| N[436]= | -0.00000 |
| N[437]= | -0.00000 |
| N[438]= | -0.00000 |
| N[439]= | -0.00000 |
| N[440]= | -0.00000 |
| N[441]= | -0.00000 |
| N[442]= | -0.00000 |
| N[443]= | -0.00000 |
| N[444]= | -0.00000 |
| N[445]= | -0.00000 |
| N[446]= | -0.00000 |
| N[447]= | -0.00000 |
| N[448]= | -0.00000 |
| N[449]= | -0.00000 |
Final results
| Total Energy | -10117.54740489 | Eh |
| Nuclear Repulsion | 1376.74466677 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
| MP2 Energy | -10120.5706163 | Eh |
Report data
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