Title: | Trans_NdO2(NO3)2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193878 |
Program: | Orca 4.0.1 - RELEASE |
Author: | Bandeira, Nuno |
Formula: | N2NdO8 |
Calculation type: | Geometry optimization |
Method: | RI-MP2 mp2 |
Multiplicity | 2 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|---|---|
Nd1 | O2 | 2.449267 |
Nd1 | O5 | 2.449262 |
Nd1 | O6 | 2.449116 |
Nd1 | O3 | 2.449112 |
Nd1 | O7 | 1.837978 |
Nd1 | O4 | 1.837894 |
O2 | N9 | 1.273370 |
O3 | N9 | 1.273379 |
O5 | N8 | 1.273371 |
O6 | N8 | 1.273379 |
N8 | O11 | 1.224007 |
N9 | O10 | 1.224007 |
Value | Units | |
---|---|---|
Total Energy | -10517.47828513 | Eh |
Nuclear Repulsion | 1476.36957702 | Eh |
Electronic Energy | -11993.84786215 | Eh |
One Electron Energy | -17252.49438833 | Eh |
Two Electron Energy | 5258.64652618 | Eh |
Potential Energy | -21671.84271092 | Eh |
Kinetic Energy | 11154.36442579 | Eh |
Virial Ratio | 1.94290252 | |
MP2 Energy | -10520.60646272 | Eh |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.01353 | -0.01504 | -0.00151 |
y | -0.00005 | 0.00006 | 0.00001 |
z | -0.00000 | 0.00000 | 0.00000 |
μ [Debye] | 0.00383 |
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]= | 1.99999 |
N[54]= | 1.99999 |
N[55]= | 1.99999 |
N[56]= | 1.99999 |
N[57]= | 1.99999 |
N[58]= | 1.99999 |
N[59]= | 1.99998 |
N[60]= | 1.99998 |
N[61]= | 1.99998 |
N[62]= | 1.99988 |
N[63]= | 1.99988 |
N[64]= | 1.99988 |
N[65]= | 1.99987 |
N[66]= | 1.99982 |
N[67]= | 1.99977 |
N[68]= | 1.99274 |
N[69]= | 1.99222 |
N[70]= | 1.00000 |
N[71]= | 0.00778 |
N[72]= | 0.00726 |
N[73]= | 0.00023 |
N[74]= | 0.00018 |
N[75]= | 0.00013 |
N[76]= | 0.00012 |
N[77]= | 0.00012 |
N[78]= | 0.00012 |
N[79]= | 0.00002 |
N[80]= | 0.00002 |
N[81]= | 0.00002 |
N[82]= | 0.00001 |
N[83]= | 0.00001 |
N[84]= | 0.00001 |
N[85]= | 0.00001 |
N[86]= | 0.00001 |
N[87]= | 0.00001 |
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 |
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N[105]= | 0.00000 |
N[106]= | 0.00000 |
N[107]= | 0.00000 |
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N[109]= | 0.00000 |
N[110]= | 0.00000 |
N[111]= | 0.00000 |
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N[113]= | 0.00000 |
N[114]= | 0.00000 |
N[115]= | 0.00000 |
N[116]= | 0.00000 |
N[117]= | 0.00000 |
N[118]= | 0.00000 |
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N[120]= | 0.00000 |
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N[122]= | 0.00000 |
N[123]= | 0.00000 |
N[124]= | 0.00000 |
N[125]= | 0.00000 |
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N[127]= | 0.00000 |
N[128]= | 0.00000 |
N[129]= | 0.00000 |
N[130]= | 0.00000 |
N[131]= | 0.00000 |
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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 |
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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 |
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N[198]= | 0.00000 |
N[199]= | 0.00000 |
N[200]= | 0.00000 |
N[201]= | 0.00000 |
N[202]= | 0.00000 |
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N[206]= | 0.00000 |
N[207]= | 0.00000 |
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N[210]= | 0.00000 |
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N[212]= | 0.00000 |
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N[214]= | 0.00000 |
N[215]= | 0.00000 |
N[216]= | 0.00000 |
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N[219]= | 0.00000 |
N[220]= | 0.00000 |
N[221]= | 0.00000 |
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N[224]= | 0.00000 |
N[225]= | 0.00000 |
N[226]= | 0.00000 |
N[227]= | 0.00000 |
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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 |
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N[258]= | 0.00000 |
N[259]= | 0.00000 |
N[260]= | 0.00000 |
N[261]= | 0.00000 |
N[262]= | 0.00000 |
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N[264]= | 0.00000 |
N[265]= | 0.00000 |
N[266]= | 0.00000 |
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N[268]= | 0.00000 |
N[269]= | 0.00000 |
N[270]= | 0.00000 |
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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 |
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N[288]= | -0.00000 |
N[289]= | -0.00000 |
N[290]= | -0.00000 |
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N[292]= | -0.00000 |
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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 |
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N[375]= | -0.00000 |
N[376]= | -0.00000 |
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N[378]= | -0.00000 |
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N[380]= | -0.00000 |
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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 |
Total Energy | -10517.47828513 | Eh |
Nuclear Repulsion | 1476.36957702 | Eh |
Zero point vibrational energy | 0.04019947 | Eh |
<S^2> | 0.782 | (expected value: 0.75) |
MP2 Energy | -10520.60646272 | Eh |