/9H2O/9Agua-BF3/acidity/gas CONF52

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.942481	-1.059499	0.125167
F	-2.225005	-0.868211	0.650505
F	-0.022333	-1.047209	1.206944
F	-0.863306	-2.327351	-0.492281
O	-0.654047	0.013067	-0.813495
H	0.049774	-0.204368	-1.450226
H	-1.223178	0.944984	2.451356
H	2.421548	1.351363	-0.027700
H	1.903718	-2.199402	-1.885941
O	1.708358	-0.338552	-2.355384
H	2.286544	0.125696	-1.681295
O	-1.926768	3.512175	0.582805
H	-0.993414	3.468567	0.345315
H	1.783459	0.154650	-3.170226
H	-2.351645	2.900586	-0.049950
O	3.096105	0.784581	-0.449969
H	3.153742	-0.009890	0.124718
O	-0.989811	1.841708	2.704317
H	-1.505163	2.416589	2.111667
O	1.890098	-2.991274	-1.328271
H	0.975470	-3.025493	-1.020155
O	0.788233	2.097395	0.449382
H	0.495648	2.011006	1.372182
H	0.263541	1.410884	-0.005330
O	-2.893839	1.547140	-1.171524
H	-3.451556	0.994810	-0.620573
H	-2.069557	1.020689	-1.213097
O	2.852634	-1.582515	0.936114
H	1.970147	-1.409458	1.283679
H	2.672667	-2.183263	0.188590

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	F3	1.420234
B1	F2	1.399085
B1	O5	1.454193
B1	F4	1.412430
O5	H6	0.973688
H7	O18	0.960502
H8	O16	0.977026
H9	O20	0.968629
O10	H11	1.002108
O10	H14	0.955435
O12	H13	0.964081
O12	H15	0.977211
O16	H17	0.982228
O18	H19	0.973298
O20	H21	0.965738
O22	H24	0.976403
O22	H23	0.971920
O25	H26	0.958991
O25	H27	0.978938
O28	H30	0.975745
O28	H29	0.964123

Total SCF energy

	Value	Units
Total Energy	-1010.05057216	Eh
Nuclear Repulsion	1069.72924099	Eh
Electronic Energy	-2079.77981315	Eh
One Electron Energy	-3548.69900837	Eh
Two Electron Energy	1468.91919522	Eh
Potential Energy	-2014.04903472	Eh
Kinetic Energy	1003.99846256	Eh
Virial Ratio	2.00602801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.68948	-9.81348	-0.12400
y	12.42587	-12.51312	-0.08725
z	-4.47539	3.24934	-1.22605
μ [Debye]			3.14011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05057216	Eh
Dispersion correction	-0.0132473	Eh
Final Single Point Energy	-1009.95409221	Eh
Nuclear Repulsion	1069.72924099	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.942498	-1.057206	0.126238
F	-2.222465	-0.859334	0.655308
F	-0.020047	-1.047697	1.205292
F	-0.868899	-2.324909	-0.490792
O	-0.651461	0.014959	-0.813144
H	0.049737	-0.206230	-1.449900
H	-1.224090	0.943985	2.455288
H	2.419790	1.350338	-0.029844
H	1.906413	-2.196123	-1.885829
O	1.704321	-0.334065	-2.353182
H	2.282700	0.131120	-1.678795
O	-1.927886	3.506072	0.583716
H	-0.995916	3.467760	0.339692
H	1.794708	0.149724	-3.174373
H	-2.354637	2.897924	-0.050693
O	3.094365	0.781673	-0.448933
H	3.148314	-0.012316	0.126448
O	-0.986190	1.842263	2.699982
H	-1.508080	2.413748	2.109405
O	1.891154	-2.990256	-1.330516
H	0.976915	-3.023136	-1.023203
O	0.787909	2.102633	0.448310
H	0.502613	2.004626	1.372234
H	0.266666	1.414422	-0.008066
O	-2.896452	1.545760	-1.171000
H	-3.449056	0.991319	-0.615600
H	-2.069257	1.024090	-1.213374
O	2.851354	-1.584858	0.937495
H	1.968603	-1.411811	1.285314
H	2.670967	-2.185060	0.189821

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	F3	1.419635
B1	F2	1.399065
B1	O5	1.454881
B1	F4	1.411812
O5	H6	0.972657
H7	O18	0.960924
H8	O16	0.976763
H9	O20	0.969150
O10	H11	1.002855
O10	H14	0.957380
O12	H13	0.964149
O12	H15	0.976952
O16	H17	0.982035
O18	H19	0.973522
O20	H21	0.965068
O22	H24	0.976528
O22	H23	0.971923
O25	H26	0.959815
O25	H27	0.978870
O28	H30	0.975602
O28	H29	0.964455

Total SCF energy

	Value	Units
Total Energy	-1010.05072832	Eh
Nuclear Repulsion	1070.09479232	Eh
Electronic Energy	-2080.14552064	Eh
One Electron Energy	-3549.45051334	Eh
Two Electron Energy	1469.30499270	Eh
Potential Energy	-2014.04779475	Eh
Kinetic Energy	1003.99706643	Eh
Virial Ratio	2.00602956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.69844	-9.81224	-0.11380
y	12.38909	-12.48762	-0.09853
z	-4.48885	3.26132	-1.22753
μ [Debye]			3.14350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05072832	Eh
Dispersion correction	-0.01325579	Eh
Final Single Point Energy	-1009.95414224	Eh
Nuclear Repulsion	1070.09479232	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.940241	-1.050548	0.128927
F	-2.214318	-0.840873	0.668327
F	-0.010930	-1.047994	1.200886
F	-0.879794	-2.317518	-0.487951
O	-0.647592	0.021257	-0.812636
H	0.047683	-0.205254	-1.451986
H	-1.226561	0.941527	2.457130
H	2.420129	1.346673	-0.029407
H	1.910352	-2.186404	-1.885103
O	1.695962	-0.326132	-2.349060
H	2.279603	0.134482	-1.673303
O	-1.937177	3.499133	0.582934
H	-1.004928	3.459880	0.340278
H	1.822914	0.137137	-3.181743
H	-2.363436	2.888443	-0.048757
O	3.090663	0.773192	-0.447395
H	3.140254	-0.020809	0.128172
O	-0.985505	1.840149	2.698909
H	-1.497294	2.410638	2.097491
O	1.893299	-2.985810	-1.335909
H	0.978798	-3.020045	-1.032691
O	0.796909	2.105769	0.444282
H	0.504029	2.011013	1.366008
H	0.267105	1.425144	-0.013934
O	-2.903594	1.542195	-1.168949
H	-3.443242	0.982899	-0.603431
H	-2.071692	1.029078	-1.217302
O	2.846973	-1.589911	0.941825
H	1.962912	-1.419376	1.288921
H	2.668344	-2.188488	0.192686

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	F3	1.418704
B1	F2	1.399353
B1	O5	1.456348
B1	F4	1.410463
O5	H6	0.971331
H7	O18	0.961294
H8	O16	0.976325
H9	O20	0.970028
O10	H11	1.004714
O10	H14	0.961299
O12	H13	0.964111
O12	H15	0.976562
O16	H17	0.981924
O18	H19	0.974212
O20	H21	0.964067
O22	H24	0.976680
O22	H23	0.971770
O25	H26	0.961167
O25	H27	0.978615
O28	H30	0.975403
O28	H29	0.964946

Total SCF energy

	Value	Units
Total Energy	-1010.05091900	Eh
Nuclear Repulsion	1070.77259097	Eh
Electronic Energy	-2080.82350997	Eh
One Electron Energy	-3550.80899002	Eh
Two Electron Energy	1469.98548005	Eh
Potential Energy	-2014.04474650	Eh
Kinetic Energy	1003.99382751	Eh
Virial Ratio	2.00603300

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.70524	-9.79170	-0.08646
y	12.30899	-12.42542	-0.11643
z	-4.52980	3.28749	-1.24231
μ [Debye]			3.17914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.050919	Eh
Dispersion correction	-0.01327463	Eh
Final Single Point Energy	-1009.95415764	Eh
Nuclear Repulsion	1070.77259097	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.938119	-1.048661	0.129270
F	-2.211472	-0.839215	0.670869
F	-0.007284	-1.047644	1.200089
F	-0.879948	-2.315229	-0.488394
O	-0.647829	0.023645	-0.812447
H	0.047384	-0.200940	-1.453488
H	-1.225673	0.941831	2.454684
H	2.418641	1.345487	-0.027128
H	1.908900	-2.184309	-1.884942
O	1.699657	-0.329283	-2.349932
H	2.278936	0.133953	-1.671849
O	-1.936942	3.496534	0.584567
H	-1.005449	3.461642	0.338244
H	1.824098	0.135443	-3.179859
H	-2.363854	2.887669	-0.048886
O	3.088729	0.771812	-0.446213
H	3.139644	-0.022308	0.129438
O	-0.984595	1.840038	2.697090
H	-1.500659	2.410923	2.099826
O	1.893163	-2.984679	-1.337434
H	0.978384	-3.021236	-1.034401
O	0.795738	2.108534	0.442604
H	0.504767	2.011516	1.364783
H	0.269537	1.424889	-0.015279
O	-2.904828	1.541690	-1.166662
H	-3.443249	0.981394	-0.601788
H	-2.074410	1.026823	-1.219523
O	2.846240	-1.591385	0.942726
H	1.961863	-1.420246	1.288418
H	2.668264	-2.189238	0.192818

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	F3	1.418840
B1	F2	1.399509
B1	O5	1.456345
B1	F4	1.410350
O5	H6	0.971953
H7	O18	0.961070
H8	O16	0.976603
H9	O20	0.969848
O10	H11	1.004962
O10	H14	0.959289
O12	H13	0.964143
O12	H15	0.976849
O16	H17	0.982137
O18	H19	0.974144
O20	H21	0.964358
O22	H24	0.976686
O22	H23	0.971849
O25	H26	0.960683
O25	H27	0.978507
O28	H30	0.975431
O28	H29	0.964839

Total SCF energy

	Value	Units
Total Energy	-1010.05103127	Eh
Nuclear Repulsion	1070.98669338	Eh
Electronic Energy	-2081.03772465	Eh
One Electron Energy	-3551.24385398	Eh
Two Electron Energy	1470.20612933	Eh
Potential Energy	-2014.04862305	Eh
Kinetic Energy	1003.99759178	Eh
Virial Ratio	2.00602934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.68350	-9.77733	-0.09383
y	12.29765	-12.40966	-0.11201
z	-4.53481	3.29028	-1.24453
μ [Debye]			3.18507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05103127	Eh
Dispersion correction	-0.01327962	Eh
Final Single Point Energy	-1009.95419633	Eh
Nuclear Repulsion	1070.98669338	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.933566	-1.044795	0.129887
F	-2.204526	-0.833822	0.677289
F	0.001739	-1.045958	1.197161
F	-0.881250	-2.311112	-0.488411
O	-0.647709	0.027732	-0.812713
H	0.046734	-0.194387	-1.456575
H	-1.223606	0.943070	2.449985
H	2.414778	1.343469	-0.025173
H	1.905293	-2.178084	-1.885089
O	1.704038	-0.332795	-2.350064
H	2.283028	0.127063	-1.668693
O	-1.939400	3.493957	0.585059
H	-1.008699	3.463476	0.335337
H	1.833829	0.130092	-3.177631
H	-2.366437	2.882883	-0.047053
O	3.084831	0.768093	-0.443195
H	3.136115	-0.025118	0.134326
O	-0.984095	1.841217	2.693071
H	-1.506294	2.411491	2.100540
O	1.892152	-2.982027	-1.342836
H	0.977749	-3.022613	-1.037971
O	0.793985	2.112788	0.440246
H	0.505695	2.013276	1.363136
H	0.270123	1.427001	-0.017418
O	-2.910509	1.538697	-1.165197
H	-3.442060	0.978067	-0.595080
H	-2.076788	1.029122	-1.217590
O	2.845635	-1.596075	0.943369
H	1.960751	-1.423176	1.286612
H	2.668125	-2.192067	0.191836

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	F3	1.419109
B1	F2	1.399821
B1	O5	1.456202
B1	F4	1.410173
O5	H6	0.972700
H7	O18	0.960794
H8	O16	0.977124
H9	O20	0.969812
O10	H11	1.005468
O10	H14	0.957067
O12	H13	0.964103
O12	H15	0.977414
O16	H17	0.982519
O18	H19	0.974165
O20	H21	0.964740
O22	H24	0.976827
O22	H23	0.971977
O25	H26	0.960149
O25	H27	0.978521
O28	H30	0.975458
O28	H29	0.964743

Total SCF energy

	Value	Units
Total Energy	-1010.05119457	Eh
Nuclear Repulsion	1071.38085485	Eh
Electronic Energy	-2081.43204942	Eh
One Electron Energy	-3552.02693624	Eh
Two Electron Energy	1470.59488683	Eh
Potential Energy	-2014.05035935	Eh
Kinetic Energy	1003.99916478	Eh
Virial Ratio	2.00602792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.64971	-9.74059	-0.09088
y	12.26641	-12.37411	-0.10770
z	-4.53468	3.29842	-1.23626
μ [Debye]			3.16268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05119457	Eh
Dispersion correction	-0.01329275	Eh
Final Single Point Energy	-1009.95420661	Eh
Nuclear Repulsion	1071.38085485	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.926498	-1.038075	0.131160
F	-2.192784	-0.821478	0.688335
F	0.016102	-1.041895	1.192400
F	-0.884055	-2.304906	-0.486090
O	-0.644955	0.033579	-0.813554
H	0.047672	-0.187551	-1.460045
H	-1.223782	0.943877	2.444542
H	2.411206	1.337967	-0.021456
H	1.900703	-2.169756	-1.887216
O	1.711182	-0.336926	-2.348618
H	2.279449	0.130652	-1.662440
O	-1.946595	3.490869	0.586651
H	-1.016441	3.466464	0.334322
H	1.853002	0.115865	-3.179197
H	-2.372701	2.881687	-0.048293
O	3.081576	0.760807	-0.437437
H	3.131728	-0.032382	0.140676
O	-0.984679	1.841469	2.689719
H	-1.507289	2.412695	2.098395
O	1.890300	-2.977802	-1.350397
H	0.976191	-3.023654	-1.045262
O	0.794814	2.117375	0.437521
H	0.504031	2.019404	1.359829
H	0.270160	1.432556	-0.020995
O	-2.915971	1.534815	-1.158147
H	-3.442505	0.971382	-0.586802
H	-2.083027	1.025122	-1.219104
O	2.844948	-1.604390	0.944318
H	1.958875	-1.431335	1.284603
H	2.669051	-2.196948	0.189691

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	F3	1.419415
B1	F2	1.400299
B1	O5	1.456088
B1	F4	1.409844
O5	H6	0.972924
H7	O18	0.960705
H8	O16	0.977522
H9	O20	0.970166
O10	H11	1.006179
O10	H14	0.956553
O12	H13	0.964081
O12	H15	0.977662
O16	H17	0.982791
O18	H19	0.974210
O20	H21	0.964782
O22	H24	0.976973
O22	H23	0.972011
O25	H26	0.959755
O25	H27	0.978416
O28	H30	0.975462
O28	H29	0.964815

Total SCF energy

	Value	Units
Total Energy	-1010.05141807	Eh
Nuclear Repulsion	1072.01720021	Eh
Electronic Energy	-2082.06861828	Eh
One Electron Energy	-3553.30806229	Eh
Two Electron Energy	1471.23944401	Eh
Potential Energy	-2014.05110872	Eh
Kinetic Energy	1003.99969066	Eh
Virial Ratio	2.00602762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.58206	-9.68664	-0.10458
y	12.20755	-12.30965	-0.10210
z	-4.56614	3.31544	-1.25070
μ [Debye]			3.20065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05141807	Eh
Dispersion correction	-0.01330941	Eh
Final Single Point Energy	-1009.95419821	Eh
Nuclear Repulsion	1072.01720021	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.922739	-1.034503	0.132474
F	-2.186305	-0.814427	0.694740
F	0.023750	-1.038908	1.190438
F	-0.885288	-2.302044	-0.483260
O	-0.643429	0.035869	-0.814149
H	0.048185	-0.185681	-1.461158
H	-1.225138	0.944808	2.442572
H	2.407911	1.334071	-0.016886
H	1.899116	-2.164769	-1.887736
O	1.711865	-0.336780	-2.347015
H	2.284109	0.125452	-1.660186
O	-1.951220	3.491773	0.586310
H	-1.021304	3.468115	0.333325
H	1.865507	0.109407	-3.180022
H	-2.377322	2.881255	-0.047280
O	3.078934	0.758689	-0.434144
H	3.130513	-0.036305	0.141492
O	-0.985802	1.842416	2.687821
H	-1.508362	2.413678	2.096499
O	1.888558	-2.976435	-1.355631
H	0.975066	-3.023367	-1.049464
O	0.793671	2.120541	0.436337
H	0.502362	2.022060	1.358451
H	0.269469	1.435813	-0.022792
O	-2.918476	1.532901	-1.154841
H	-3.443097	0.968675	-0.582427
H	-2.085799	1.023341	-1.219298
O	2.845633	-1.609164	0.943086
H	1.959124	-1.437352	1.283122
H	2.670242	-2.199628	0.186693

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	F3	1.419559
B1	F2	1.400420
B1	O5	1.455955
B1	F4	1.409678
O5	H6	0.972643
H7	O18	0.960796
H8	O16	0.977466
H9	O20	0.970592
O10	H11	1.006407
O10	H14	0.957387
O12	H13	0.964005
O12	H15	0.977615
O16	H17	0.982870
O18	H19	0.974203
O20	H21	0.964577
O22	H24	0.976954
O22	H23	0.972036
O25	H26	0.959810
O25	H27	0.978344
O28	H30	0.975469
O28	H29	0.964905

Total SCF energy

	Value	Units
Total Energy	-1010.05152751	Eh
Nuclear Repulsion	1072.30541569	Eh
Electronic Energy	-2082.35694320	Eh
One Electron Energy	-3553.89023216	Eh
Two Electron Energy	1471.53328896	Eh
Potential Energy	-2014.05042026	Eh
Kinetic Energy	1003.99889274	Eh
Virial Ratio	2.00602853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.55594	-9.65479	-0.09885
y	12.16279	-12.27510	-0.11231
z	-4.58586	3.33050	-1.25536
μ [Debye]			3.21345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05152751	Eh
Dispersion correction	-0.01331721	Eh
Final Single Point Energy	-1009.95420033	Eh
Nuclear Repulsion	1072.30541569	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.915943	-1.030093	0.135587
F	-2.175738	-0.805443	0.703741
F	0.035425	-1.032622	1.189488
F	-0.883743	-2.299926	-0.475374
O	-0.640320	0.036020	-0.816114
H	0.051327	-0.187046	-1.461404
H	-1.230426	0.948369	2.440031
H	2.405975	1.330359	-0.010921
H	1.896711	-2.160524	-1.891228
O	1.716135	-0.338325	-2.345596
H	2.289408	0.121852	-1.658242
O	-1.961126	3.499809	0.581519
H	-1.030648	3.472374	0.332112
H	1.878837	0.100911	-3.180897
H	-2.385318	2.879726	-0.043750
O	3.077097	0.754769	-0.427330
H	3.127966	-0.041252	0.146797
O	-0.991646	1.846328	2.685556
H	-1.512263	2.417187	2.092265
O	1.884783	-2.976929	-1.365371
H	0.972919	-3.022620	-1.055744
O	0.792070	2.122759	0.437009
H	0.495794	2.025483	1.357650
H	0.265748	1.441922	-0.025224
O	-2.923633	1.528732	-1.155548
H	-3.442995	0.966810	-0.574897
H	-2.084547	1.028833	-1.212167
O	2.850623	-1.620664	0.936850
H	1.964742	-1.449138	1.279270
H	2.672571	-2.208151	0.178961

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	F3	1.419794
B1	F2	1.400125
B1	O5	1.455438
B1	F4	1.409534
O5	H6	0.971871
H7	O18	0.961056
H8	O16	0.977295
H9	O20	0.971177
O10	H11	1.006410
O10	H14	0.957668
O12	H13	0.963715
O12	H15	0.977447
O16	H17	0.982781
O18	H19	0.974123
O20	H21	0.964081
O22	H24	0.976838
O22	H23	0.972020
O25	H26	0.960546
O25	H27	0.978351
O28	H30	0.975315
O28	H29	0.965121

Total SCF energy

	Value	Units
Total Energy	-1010.05150444	Eh
Nuclear Repulsion	1072.28832962	Eh
Electronic Energy	-2082.33983406	Eh
One Electron Energy	-3553.83417681	Eh
Two Electron Energy	1471.49434275	Eh
Potential Energy	-2014.05000778	Eh
Kinetic Energy	1003.99850334	Eh
Virial Ratio	2.00602889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.50049	-9.59380	-0.09331
y	12.11615	-12.22920	-0.11306
z	-4.60896	3.36796	-1.24100
μ [Debye]			3.17629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05150444	Eh
Dispersion correction	-0.01332062	Eh
Final Single Point Energy	-1009.95418552	Eh
Nuclear Repulsion	1072.28832962	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.912416	-1.027977	0.138518
F	-2.170408	-0.801374	0.709896
F	0.041753	-1.029902	1.189960
F	-0.882748	-2.298522	-0.470972
O	-0.639497	0.036687	-0.815555
H	0.051813	-0.186490	-1.461295
H	-1.235093	0.949990	2.438589
H	2.405145	1.328702	-0.008663
H	1.895633	-2.160099	-1.894022
O	1.717314	-0.338309	-2.345104
H	2.290899	0.120477	-1.656999
O	-1.964651	3.499971	0.581933
H	-1.034084	3.477628	0.331452
H	1.884406	0.098401	-3.180836
H	-2.386868	2.884163	-0.048539
O	3.076581	0.753143	-0.424547
H	3.126905	-0.043754	0.148425
O	-0.994801	1.847271	2.684886
H	-1.516192	2.419510	2.093673
O	1.883795	-2.977376	-1.369665
H	0.972070	-3.023316	-1.059309
O	0.790684	2.125342	0.437513
H	0.492957	2.026872	1.357583
H	0.266186	1.444091	-0.025971
O	-2.924495	1.527770	-1.152951
H	-3.444153	0.964671	-0.574205
H	-2.086556	1.026682	-1.213167
O	2.853460	-1.627014	0.934040
H	1.968088	-1.455594	1.277778
H	2.674078	-2.212138	0.174569

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	F3	1.419849
B1	F2	1.400131
B1	O5	1.455421
B1	F4	1.409483
O5	H6	0.971956
H7	O18	0.960997
H8	O16	0.977269
H9	O20	0.971098
O10	H11	1.006466
O10	H14	0.957645
O12	H13	0.963948
O12	H15	0.977232
O16	H17	0.982789
O18	H19	0.974084
O20	H21	0.964196
O22	H24	0.976739
O22	H23	0.972042
O25	H26	0.960246
O25	H27	0.978191
O28	H30	0.975369
O28	H29	0.965103

Total SCF energy

	Value	Units
Total Energy	-1010.05148653	Eh
Nuclear Repulsion	1072.28844879	Eh
Electronic Energy	-2082.33993532	Eh
One Electron Energy	-3553.85145275	Eh
Two Electron Energy	1471.51151743	Eh
Potential Energy	-2014.05061045	Eh
Kinetic Energy	1003.99912392	Eh
Virial Ratio	2.00602825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.46633	-9.56445	-0.09812
y	12.09682	-12.20687	-0.11005
z	-4.64621	3.39417	-1.25204
μ [Debye]			3.20443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05148653	Eh
Dispersion correction	-0.01331798	Eh
Final Single Point Energy	-1009.95418751	Eh
Nuclear Repulsion	1072.28844879	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF52_orca
B	-0.912416	-1.027977	0.138518
F	-2.170408	-0.801374	0.709896
F	0.041753	-1.029902	1.189960
F	-0.882748	-2.298522	-0.470972
O	-0.639497	0.036687	-0.815555
H	0.051813	-0.186490	-1.461295
H	-1.235093	0.949990	2.438589
H	2.405145	1.328702	-0.008663
H	1.895633	-2.160099	-1.894022
O	1.717314	-0.338309	-2.345104
H	2.290899	0.120477	-1.656999
O	-1.964651	3.499971	0.581933
H	-1.034084	3.477628	0.331452
H	1.884406	0.098401	-3.180836
H	-2.386868	2.884163	-0.048539
O	3.076581	0.753143	-0.424547
H	3.126905	-0.043754	0.148425
O	-0.994801	1.847271	2.684886
H	-1.516192	2.419510	2.093673
O	1.883795	-2.977376	-1.369665
H	0.972070	-3.023316	-1.059309
O	0.790684	2.125342	0.437513
H	0.492957	2.026872	1.357583
H	0.266186	1.444091	-0.025971
O	-2.924495	1.527770	-1.152951
H	-3.444153	0.964671	-0.574205
H	-2.086556	1.026682	-1.213167
O	2.853460	-1.627014	0.934040
H	1.968088	-1.455594	1.277778
H	2.674078	-2.212138	0.174569

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	F3	1.419849
B1	F2	1.400131
B1	O5	1.455421
B1	F4	1.409483
O5	H6	0.971956
H7	O18	0.960997
H8	O16	0.977269
H9	O20	0.971098
O10	H11	1.006466
O10	H14	0.957645
O12	H13	0.963948
O12	H15	0.977232
O16	H17	0.982789
O18	H19	0.974084
O20	H21	0.964196
O22	H24	0.976739
O22	H23	0.972042
O25	H26	0.960246
O25	H27	0.978191
O28	H30	0.975369
O28	H29	0.965103

Total SCF energy

	Value	Units
Total Energy	-1010.05150365	Eh
Nuclear Repulsion	1072.28844879	Eh
Electronic Energy	-2082.33995244	Eh
One Electron Energy	-3553.85201660	Eh
Two Electron Energy	1471.51206416	Eh
Potential Energy	-2014.05168046	Eh
Kinetic Energy	1004.00017682	Eh
Virial Ratio	2.00602722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.46633	-9.56447	-0.09814
y	12.09682	-12.20688	-0.11007
z	-4.64621	3.39430	-1.25191
μ [Debye]			3.20409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05150365	Eh
Dispersion correction	-0.01331798	Eh
Final Single Point Energy	-1009.95420462	Eh
Nuclear Repulsion	1072.28844879	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF52_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497920
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges