/9H2O/9Agua-BF3/acidity/water CONF77

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.071221	-1.303228	-0.128697
F	-0.145536	-1.972201	0.686427
F	-0.522134	-1.197928	-1.447358
F	-2.230995	-2.093242	-0.220453
O	-1.335541	-0.005978	0.428132
H	-1.661661	0.657213	-0.217945
H	2.112256	-1.177149	1.413251
H	-2.007615	2.802349	1.806379
H	1.200873	-2.344583	-1.856431
O	-2.003620	2.155652	-1.142715
H	-1.948534	2.732190	-0.349132
O	1.262445	1.328459	-1.724473
H	0.650036	0.596224	-1.861063
H	-1.136498	2.238073	-1.554455
H	1.175881	1.517614	-0.764227
O	-1.771951	3.559503	1.230795
H	-0.809855	3.587110	1.270993
O	2.776921	-0.480348	1.408288
H	3.089625	-0.460321	0.474224
O	2.051879	-2.785560	-1.734422
H	2.015673	-3.090033	-0.820445
O	-2.303515	1.246204	2.696769
H	-2.000031	0.685376	1.956090
H	-1.576517	1.213196	3.327373
O	3.439789	-0.382836	-1.239741
H	2.747169	0.262692	-1.482991
H	3.044192	-1.242848	-1.474818
O	0.982399	1.573252	1.015280
H	0.159137	1.057733	0.955705
H	1.658925	0.899365	1.242543

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.436239
B1	F2	1.403155
B1	F3	1.432289
B1	F4	1.406278
O5	H6	0.981627
H7	O18	0.962983
H8	O16	0.979855
H9	O20	0.966208
O10	H11	0.982448
O10	H14	0.963444
O12	H15	0.982520
O12	H13	0.964298
O16	H17	0.963331
O18	H19	0.985221
O20	H21	0.964038
O22	H24	0.962952
O22	H23	0.977362
O25	H26	0.977548
O25	H27	0.975386
O28	H29	0.973175
O28	H30	0.981560

Solvation input


CPCM Dielectric	-0.13002790Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14511382	Eh
Nuclear Repulsion	1055.76698727	Eh
Electronic Energy	-2065.91210110	Eh
One Electron Energy	-3519.87116608	Eh
Two Electron Energy	1453.95906499	Eh
Potential Energy	-2014.06902078	Eh
Kinetic Energy	1003.92390696	Eh
Virial Ratio	2.00619689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.40412	-9.60964	0.79448
y	15.53356	-15.48254	0.05101
z	3.11941	-2.30667	0.81274
μ [Debye]			2.89179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14511382	Eh
Dispersion correction	-0.01314978	Eh
Final Single Point Energy	-1010.05512896	Eh
CPCM Dielectric	-0.1300279	Eh
Nuclear Repulsion	1055.76698727	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.074272	-1.302424	-0.123134
F	-0.149167	-1.967792	0.696877
F	-0.520831	-1.199678	-1.439228
F	-2.232272	-2.094672	-0.216179
O	-1.341849	-0.003843	0.430695
H	-1.663178	0.657333	-0.219066
H	2.111765	-1.181290	1.407175
H	-2.003963	2.796980	1.809707
H	1.196532	-2.337445	-1.844317
O	-2.004220	2.154220	-1.146926
H	-1.952454	2.730388	-0.353664
O	1.269287	1.334302	-1.724414
H	0.656842	0.602930	-1.865161
H	-1.135848	2.237395	-1.555545
H	1.181233	1.519684	-0.763809
O	-1.776323	3.552231	1.228499
H	-0.815638	3.595163	1.276150
O	2.778291	-0.486353	1.403927
H	3.091529	-0.464978	0.470387
O	2.047361	-2.780120	-1.736808
H	2.022709	-3.091066	-0.825570
O	-2.308145	1.244899	2.698463
H	-2.007364	0.685186	1.955970
H	-1.574954	1.219468	3.321453
O	3.445861	-0.385847	-1.243144
H	2.755946	0.262664	-1.485079
H	3.046045	-1.244180	-1.478482
O	0.983203	1.570249	1.015882
H	0.158163	1.058035	0.956363
H	1.657689	0.894512	1.241862

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.436884
B1	F2	1.403906
B1	F3	1.431418
B1	F4	1.406157
O5	H6	0.981119
H7	O18	0.962915
H8	O16	0.979810
H9	O20	0.965106
O10	H11	0.981791
O10	H14	0.963306
O12	H15	0.982284
O12	H13	0.964263
O16	H17	0.962824
O18	H19	0.984922
O20	H21	0.963146
O22	H24	0.962462
O22	H23	0.977263
O25	H26	0.977283
O25	H27	0.975691
O28	H29	0.972932
O28	H30	0.981131

Solvation input


CPCM Dielectric	-0.13021036Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14512158	Eh
Nuclear Repulsion	1055.59451098	Eh
Electronic Energy	-2065.73963256	Eh
One Electron Energy	-3519.52398115	Eh
Two Electron Energy	1453.78434859	Eh
Potential Energy	-2014.07732626	Eh
Kinetic Energy	1003.93220468	Eh
Virial Ratio	2.00618858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.43052	-9.62268	0.80784
y	15.54329	-15.47114	0.07214
z	3.06234	-2.25438	0.80795
μ [Debye]			2.90988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14512158	Eh
Dispersion correction	-0.01314131	Eh
Final Single Point Energy	-1010.05523275	Eh
CPCM Dielectric	-0.13021036	Eh
Nuclear Repulsion	1055.59451098	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.082529	-1.298358	-0.102317
F	-0.156947	-1.949673	0.732378
F	-0.519817	-1.203491	-1.412236
F	-2.234239	-2.098965	-0.195749
O	-1.362699	0.004204	0.439992
H	-1.672680	0.658358	-0.221273
H	2.108863	-1.200183	1.383546
H	-2.013365	2.779949	1.804133
H	1.180056	-2.311397	-1.804203
O	-2.004952	2.152917	-1.160387
H	-1.956267	2.724238	-0.364512
O	1.293017	1.353716	-1.723425
H	0.681397	0.624886	-1.878785
H	-1.133472	2.234400	-1.562231
H	1.198936	1.525838	-0.761302
O	-1.794522	3.538722	1.223589
H	-0.836997	3.611234	1.293273
O	2.780425	-0.510230	1.388816
H	3.098486	-0.482935	0.457700
O	2.032302	-2.760540	-1.743883
H	2.045623	-3.095216	-0.840865
O	-2.318416	1.244275	2.703957
H	-2.028653	0.684195	1.956936
H	-1.568155	1.235145	3.306542
O	3.467343	-0.395274	-1.255399
H	2.786965	0.263663	-1.492854
H	3.053396	-1.247159	-1.493567
O	0.986410	1.559349	1.019285
H	0.156382	1.056515	0.958074
H	1.656104	0.877746	1.237620

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.438493
B1	F2	1.406282
B1	F3	1.428822
B1	F4	1.405751
O5	H6	0.980447
H7	O18	0.962839
H8	O16	0.980133
H9	O20	0.965242
O10	H11	0.980915
O10	H14	0.963118
O12	H15	0.981915
O12	H13	0.964059
O16	H17	0.962792
O18	H19	0.984319
O20	H21	0.963134
O22	H24	0.962332
O22	H23	0.977595
O25	H26	0.976472
O25	H27	0.976619
O28	H29	0.972386
O28	H30	0.980175

Solvation input


CPCM Dielectric	-0.13068869Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14502789	Eh
Nuclear Repulsion	1054.91369928	Eh
Electronic Energy	-2065.05872716	Eh
One Electron Energy	-3518.14668595	Eh
Two Electron Energy	1453.08795878	Eh
Potential Energy	-2014.08207534	Eh
Kinetic Energy	1003.93704746	Eh
Virial Ratio	2.00618364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.49926	-9.65805	0.84121
y	15.52763	-15.43500	0.09264
z	2.83815	-2.06708	0.77108
μ [Debye]			2.91008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14502789	Eh
Dispersion correction	-0.01311616	Eh
Final Single Point Energy	-1010.0553754	Eh
CPCM Dielectric	-0.13068869	Eh
Nuclear Repulsion	1054.91369928	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.092314	-1.289168	-0.057159
F	-0.161040	-1.906326	0.803738
F	-0.519105	-1.211725	-1.359570
F	-2.229794	-2.109813	-0.143507
O	-1.399266	0.021181	0.457651
H	-1.693422	0.660383	-0.224972
H	2.096764	-1.244911	1.326327
H	-2.046612	2.756227	1.794549
H	1.141995	-2.254459	-1.716146
O	-1.999855	2.150995	-1.188251
H	-1.960979	2.716545	-0.388021
O	1.341259	1.390862	-1.719413
H	0.732466	0.667262	-1.907362
H	-1.121164	2.229607	-1.574866
H	1.231585	1.534108	-0.754057
O	-1.838954	3.517583	1.211715
H	-0.887704	3.638719	1.319728
O	2.779157	-0.565549	1.357348
H	3.112002	-0.520781	0.432524
O	1.996813	-2.719074	-1.760304
H	2.092072	-3.108959	-0.876622
O	-2.336146	1.243108	2.712850
H	-2.062907	0.681754	1.958817
H	-1.557819	1.261994	3.281423
O	3.510356	-0.412496	-1.280974
H	2.849787	0.269161	-1.506712
H	3.065537	-1.249461	-1.524557
O	0.994760	1.535918	1.027175
H	0.152796	1.054459	0.960391
H	1.651759	0.838726	1.231065

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.440924
B1	F2	1.410425
B1	F3	1.425076
B1	F4	1.405267
O5	H6	0.980347
H7	O18	0.963408
H8	O16	0.981061
H9	O20	0.973925
O10	H11	0.980676
O10	H14	0.963197
O12	H15	0.982069
O12	H13	0.964132
O16	H17	0.964996
O18	H19	0.983915
O20	H21	0.970556
O22	H24	0.964067
O22	H23	0.978950
O25	H26	0.975687
O25	H27	0.978625
O28	H29	0.972197
O28	H30	0.979436

Solvation input


CPCM Dielectric	-0.13164957Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14479840	Eh
Nuclear Repulsion	1053.84347459	Eh
Electronic Energy	-2063.98827300	Eh
One Electron Energy	-3516.00827209	Eh
Two Electron Energy	1452.01999909	Eh
Potential Energy	-2014.03946870	Eh
Kinetic Energy	1003.89467030	Eh
Virial Ratio	2.00622588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.57181	-9.69230	0.87951
y	15.48085	-15.35033	0.13052
z	2.36531	-1.66135	0.70396
μ [Debye]			2.88260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1447984	Eh
Dispersion correction	-0.01307957	Eh
Final Single Point Energy	-1010.05525486	Eh
CPCM Dielectric	-0.13164957	Eh
Nuclear Repulsion	1053.84347459	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.086501	-1.291665	-0.070597
F	-0.153826	-1.918309	0.777956
F	-0.522660	-1.208301	-1.378543
F	-2.227856	-2.107233	-0.154257
O	-1.384314	0.015634	0.452123
H	-1.687024	0.659843	-0.221906
H	2.098413	-1.233175	1.341385
H	-2.044202	2.769227	1.796265
H	1.163438	-2.280072	-1.762026
O	-1.999254	2.152203	-1.177948
H	-1.958384	2.721026	-0.379397
O	1.325569	1.378727	-1.719629
H	0.716963	0.653097	-1.897541
H	-1.122672	2.231841	-1.569095
H	1.220682	1.530299	-0.755288
O	-1.826931	3.529483	1.216161
H	-0.874002	3.623163	1.305783
O	2.777097	-0.550445	1.366232
H	3.106698	-0.510399	0.439929
O	2.013506	-2.735128	-1.747068
H	2.060129	-3.096062	-0.857126
O	-2.328099	1.244774	2.709263
H	-2.046316	0.683347	1.958949
H	-1.564369	1.249465	3.294143
O	3.496122	-0.405198	-1.273837
H	2.828844	0.268656	-1.502877
H	3.061632	-1.246564	-1.515495
O	0.992297	1.542962	1.024731
H	0.154109	1.054742	0.959532
H	1.652931	0.849947	1.233008

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.439083
B1	F2	1.408051
B1	F3	1.426741
B1	F4	1.405291
O5	H6	0.980282
H7	O18	0.962990
H8	O16	0.980671
H9	O20	0.964321
O10	H11	0.981282
O10	H14	0.963190
O12	H15	0.981799
O12	H13	0.963635
O16	H17	0.961708
O18	H19	0.984011
O20	H21	0.961480
O22	H24	0.961972
O22	H23	0.978557
O25	H26	0.975602
O25	H27	0.977280
O28	H29	0.972198
O28	H30	0.979840

Solvation input


CPCM Dielectric	-0.13102118Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14493923	Eh
Nuclear Repulsion	1054.46772137	Eh
Electronic Energy	-2064.61266060	Eh
One Electron Energy	-3517.23285061	Eh
Two Electron Energy	1452.62019001	Eh
Potential Energy	-2014.08799617	Eh
Kinetic Energy	1003.94305694	Eh
Virial Ratio	2.00617752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.51169	-9.66494	0.84675
y	15.48518	-15.37800	0.10719
z	2.49729	-1.78973	0.70757
μ [Debye]			2.81799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14493923	Eh
Dispersion correction	-0.0130971	Eh
Final Single Point Energy	-1010.05545811	Eh
CPCM Dielectric	-0.13102118	Eh
Nuclear Repulsion	1054.46772137	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.083348	-1.289579	-0.062625
F	-0.146394	-1.909396	0.785909
F	-0.523006	-1.208897	-1.372272
F	-2.221281	-2.110497	-0.140031
O	-1.385251	0.018273	0.455079
H	-1.687854	0.660657	-0.220703
H	2.092499	-1.242796	1.328650
H	-2.055190	2.770102	1.794507
H	1.155598	-2.270627	-1.749070
O	-1.995789	2.151734	-1.181908
H	-1.959578	2.720987	-0.383229
O	1.333318	1.384033	-1.717381
H	0.726198	0.658836	-1.901045
H	-1.117041	2.231285	-1.568380
H	1.226151	1.529863	-0.752406
O	-1.838006	3.528944	1.212442
H	-0.885708	3.625431	1.304927
O	2.773606	-0.562722	1.360186
H	3.106777	-0.518562	0.435509
O	2.005417	-2.728022	-1.749608
H	2.063444	-3.097944	-0.863258
O	-2.331296	1.244585	2.710292
H	-2.046905	0.685123	1.959192
H	-1.566834	1.252758	3.294030
O	3.502507	-0.406694	-1.279050
H	2.837544	0.269952	-1.505490
H	3.063524	-1.245901	-1.519668
O	0.993635	1.538690	1.026173
H	0.153557	1.053856	0.960183
H	1.651728	0.842406	1.231872

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.438624
B1	F2	1.407859
B1	F3	1.426768
B1	F4	1.405272
O5	H6	0.980259
H7	O18	0.963017
H8	O16	0.980719
H9	O20	0.965092
O10	H11	0.981452
O10	H14	0.963269
O12	H15	0.981798
O12	H13	0.963451
O16	H17	0.961631
O18	H19	0.983860
O20	H21	0.962198
O22	H24	0.961883
O22	H23	0.978789
O25	H26	0.975346
O25	H27	0.977175
O28	H29	0.972188
O28	H30	0.979903

Solvation input


CPCM Dielectric	-0.13110146Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14506626	Eh
Nuclear Repulsion	1054.67353410	Eh
Electronic Energy	-2064.81860036	Eh
One Electron Energy	-3517.63574158	Eh
Two Electron Energy	1452.81714122	Eh
Potential Energy	-2014.08755937	Eh
Kinetic Energy	1003.94249310	Eh
Virial Ratio	2.00617822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.47942	-9.63891	0.84051
y	15.47344	-15.35784	0.11559
z	2.42249	-1.71791	0.70457
μ [Debye]			2.80318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14506626	Eh
Dispersion correction	-0.01310269	Eh
Final Single Point Energy	-1010.05547596	Eh
CPCM Dielectric	-0.13110146	Eh
Nuclear Repulsion	1054.6735341	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.066318	-1.285137	-0.049270
F	-0.117725	-1.893729	0.791933
F	-0.517907	-1.205543	-1.365546
F	-2.196292	-2.118477	-0.112054
O	-1.376310	0.021478	0.461453
H	-1.680525	0.662900	-0.214765
H	2.074261	-1.261005	1.303510
H	-2.081571	2.778892	1.789374
H	1.135119	-2.252725	-1.725144
O	-1.985565	2.149422	-1.186077
H	-1.961809	2.721765	-0.388485
O	1.345461	1.389186	-1.710294
H	0.741166	0.664483	-1.902771
H	-1.102293	2.230600	-1.562173
H	1.233953	1.527111	-0.744598
O	-1.864561	3.533616	1.202272
H	-0.911637	3.629732	1.294107
O	2.762264	-0.588567	1.349392
H	3.101846	-0.535681	0.428127
O	1.983503	-2.717232	-1.756592
H	2.064390	-3.102384	-0.876288
O	-2.339296	1.245099	2.711591
H	-2.042754	0.690601	1.960822
H	-1.578809	1.259699	3.300854
O	3.510395	-0.409287	-1.289288
H	2.849587	0.273522	-1.508962
H	3.063404	-1.243424	-1.530673
O	0.996629	1.531099	1.029235
H	0.153676	1.050942	0.961536
H	1.649729	0.828890	1.231616

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.436724
B1	F2	1.406355
B1	F3	1.428171
B1	F4	1.405432
O5	H6	0.980428
H7	O18	0.963134
H8	O16	0.980505
H9	O20	0.967735
O10	H11	0.981985
O10	H14	0.963435
O12	H15	0.981848
O12	H13	0.963024
O16	H17	0.962152
O18	H19	0.983281
O20	H21	0.964272
O22	H24	0.962177
O22	H23	0.979316
O25	H26	0.975270
O25	H27	0.976654
O28	H29	0.972473
O28	H30	0.980100

Solvation input


CPCM Dielectric	-0.13108663Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14562304	Eh
Nuclear Repulsion	1055.79261898	Eh
Electronic Energy	-2065.93824203	Eh
One Electron Energy	-3519.84829217	Eh
Two Electron Energy	1453.91005014	Eh
Potential Energy	-2014.08256003	Eh
Kinetic Energy	1003.93693699	Eh
Virial Ratio	2.00618434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.31862	-9.51479	0.80383
y	15.45646	-15.30567	0.15079
z	2.31941	-1.59934	0.72007
μ [Debye]			2.76973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14562304	Eh
Dispersion correction	-0.01313655	Eh
Final Single Point Energy	-1010.05547448	Eh
CPCM Dielectric	-0.13108663	Eh
Nuclear Repulsion	1055.79261898	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.059410	-1.284911	-0.050561
F	-0.110059	-1.895221	0.787810
F	-0.511633	-1.201715	-1.367617
F	-2.188265	-2.119304	-0.115148
O	-1.370550	0.020099	0.462670
H	-1.674591	0.663049	-0.212485
H	2.069959	-1.259716	1.303133
H	-2.084083	2.782514	1.787376
H	1.134521	-2.256146	-1.732168
O	-1.983689	2.147707	-1.183117
H	-1.961534	2.721517	-0.386464
O	1.342983	1.386415	-1.708690
H	0.739111	0.660756	-1.899146
H	-1.100803	2.230774	-1.559464
H	1.233045	1.525549	-0.742844
O	-1.867542	3.537320	1.200571
H	-0.913659	3.631602	1.289951
O	2.760146	-0.589624	1.349714
H	3.099253	-0.536495	0.428461
O	1.981850	-2.720501	-1.757033
H	2.057500	-3.101564	-0.875721
O	-2.340693	1.246794	2.711492
H	-2.042093	0.691134	1.962607
H	-1.582412	1.261568	3.304178
O	3.506765	-0.408882	-1.290026
H	2.845128	0.273620	-1.508731
H	3.060238	-1.243005	-1.531472
O	0.996962	1.531984	1.030412
H	0.154752	1.050091	0.962485
H	1.650811	0.830431	1.232678

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.436407
B1	F2	1.405920
B1	F3	1.428852
B1	F4	1.405239
O5	H6	0.980643
H7	O18	0.963095
H8	O16	0.980287
H9	O20	0.966546
O10	H11	0.982041
O10	H14	0.963340
O12	H15	0.981989
O12	H13	0.963076
O16	H17	0.962689
O18	H19	0.983119
O20	H21	0.963142
O22	H24	0.962541
O22	H23	0.979157
O25	H26	0.975400
O25	H27	0.976444
O28	H29	0.972704
O28	H30	0.980105

Solvation input


CPCM Dielectric	-0.13092968Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14580277	Eh
Nuclear Repulsion	1056.21598234	Eh
Electronic Energy	-2066.36178511	Eh
One Electron Energy	-3520.68838975	Eh
Two Electron Energy	1454.32660463	Eh
Potential Energy	-2014.08690473	Eh
Kinetic Energy	1003.94110195	Eh
Virial Ratio	2.00618034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.25155	-9.46617	0.78538
y	15.45776	-15.29789	0.15987
z	2.34127	-1.61446	0.72681
μ [Debye]			2.75013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14580277	Eh
Dispersion correction	-0.01314922	Eh
Final Single Point Energy	-1010.05548466	Eh
CPCM Dielectric	-0.13092968	Eh
Nuclear Repulsion	1056.21598234	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF77_orca
B	-1.059410	-1.284911	-0.050561
F	-0.110059	-1.895221	0.787810
F	-0.511633	-1.201715	-1.367617
F	-2.188265	-2.119304	-0.115148
O	-1.370550	0.020099	0.462670
H	-1.674591	0.663049	-0.212485
H	2.069959	-1.259716	1.303133
H	-2.084083	2.782514	1.787376
H	1.134521	-2.256146	-1.732168
O	-1.983689	2.147707	-1.183117
H	-1.961534	2.721517	-0.386464
O	1.342983	1.386415	-1.708690
H	0.739111	0.660756	-1.899146
H	-1.100803	2.230774	-1.559464
H	1.233045	1.525549	-0.742844
O	-1.867542	3.537320	1.200571
H	-0.913659	3.631602	1.289951
O	2.760146	-0.589624	1.349714
H	3.099253	-0.536495	0.428461
O	1.981850	-2.720501	-1.757033
H	2.057500	-3.101564	-0.875721
O	-2.340693	1.246794	2.711492
H	-2.042093	0.691134	1.962607
H	-1.582412	1.261568	3.304178
O	3.506765	-0.408882	-1.290026
H	2.845128	0.273620	-1.508731
H	3.060238	-1.243005	-1.531472
O	0.996962	1.531984	1.030412
H	0.154752	1.050091	0.962485
H	1.650811	0.830431	1.232678

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.436407
B1	F2	1.405920
B1	F3	1.428852
B1	F4	1.405239
O5	H6	0.980643
H7	O18	0.963095
H8	O16	0.980287
H9	O20	0.966546
O10	H11	0.982041
O10	H14	0.963340
O12	H15	0.981989
O12	H13	0.963076
O16	H17	0.962689
O18	H19	0.983119
O20	H21	0.963142
O22	H24	0.962541
O22	H23	0.979157
O25	H26	0.975400
O25	H27	0.976444
O28	H29	0.972704
O28	H30	0.980105

Solvation input


CPCM Dielectric	-0.13093004Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14577993	Eh
Nuclear Repulsion	1056.21598234	Eh
Electronic Energy	-2066.36176227	Eh
One Electron Energy	-3520.68711291	Eh
Two Electron Energy	1454.32535064	Eh
Potential Energy	-2014.08545483	Eh
Kinetic Energy	1003.93967490	Eh
Virial Ratio	2.00618175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.25155	-9.46642	0.78513
y	15.45776	-15.29784	0.15992
z	2.34127	-1.61430	0.72697
μ [Debye]			2.74996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14577993	Eh
Dispersion correction	-0.01314922	Eh
Final Single Point Energy	-1010.05546182	Eh
CPCM Dielectric	-0.13093004	Eh
Nuclear Repulsion	1056.21598234	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF77_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497847
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances