/9H2O/7H2O-OH-H3O-BF3/gas CONF17

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.640506	-1.576409	-0.230940
F	-0.203811	-2.373402	-1.020550
F	0.017996	-0.344897	0.035032
F	0.913996	-2.225682	0.976397
O	1.881552	-1.240871	-0.955784
H	2.357849	-2.041674	-1.202195
H	1.430936	-0.198610	-2.239771
H	3.065888	-0.432323	1.756956
O	1.047969	0.383662	-2.936849
H	-0.242591	1.034341	-2.434569
O	-2.684823	0.798494	1.274318
H	-3.474309	0.967320	1.794676
H	0.896527	-0.177265	-3.699980
H	-2.018396	0.411013	1.896683
O	3.072482	0.272982	1.103927
H	2.784146	-0.168379	0.283889
O	-2.657252	-0.403882	-1.260260
H	-2.778279	-0.110471	-0.335888
H	-2.115155	-1.199620	-1.204770
O	-0.748495	-0.047210	2.915459
H	-0.091038	0.633590	2.695655
H	-0.388561	-0.859021	2.546113
O	-0.929782	2.651321	0.068676
H	-0.127413	2.446204	0.589461
H	-1.647479	2.203966	0.554766
O	-1.121829	1.443896	-2.112522
H	-1.755604	0.678512	-1.842800
H	-0.960401	1.991523	-1.235749
O	1.088583	1.918205	1.869463
H	1.823115	1.350244	1.532554
H	1.501971	2.615492	2.381869

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.397861
B1	F3	1.405305
B1	O5	1.475866
B1	F2	1.404120
O5	H6	0.963775
H7	O9	0.985709
H8	O15	0.961221
O9	H13	0.959136
H10	O26	1.022012
O11	H12	0.960501
O11	H14	0.990760
O15	H16	0.974884
O17	H18	0.977344
O17	H19	0.964441
O20	H22	0.961772
O20	H21	0.971623
O23	H24	0.978308
O23	H25	0.975448
O26	H27	1.029676
O26	H28	1.046272
O29	H30	0.987737
O29	H31	0.958988

Total SCF energy

	Value	Units
Total Energy	-1010.56364637	Eh
Nuclear Repulsion	1122.05735767	Eh
Electronic Energy	-2132.62100404	Eh
One Electron Energy	-3637.54100830	Eh
Two Electron Energy	1504.92000426	Eh
Potential Energy	-2014.91792470	Eh
Kinetic Energy	1004.35427832	Eh
Virial Ratio	2.00618245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.93363	3.33476	0.40113
y	14.98451	-14.69873	0.28578
z	1.98536	-1.70080	0.28456
μ [Debye]			1.44581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56364637	Eh
Dispersion correction	-0.01387544	Eh
Final Single Point Energy	-1010.46435535	Eh
Nuclear Repulsion	1122.05735767	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.643966	-1.584246	-0.228982
F	-0.205299	-2.373205	-1.019139
F	0.023346	-0.360542	0.052370
F	0.924922	-2.244367	0.969687
O	1.882731	-1.244976	-0.955978
H	2.361617	-2.039358	-1.208186
H	1.431263	-0.193098	-2.238699
H	3.062998	-0.431529	1.753817
O	1.047791	0.385578	-2.939737
H	-0.240910	1.037943	-2.433300
O	-2.685066	0.794449	1.272884
H	-3.473022	0.968308	1.791799
H	0.889823	-0.182764	-3.696621
H	-2.014980	0.415282	1.898567
O	3.071066	0.276156	1.104448
H	2.777553	-0.162930	0.285051
O	-2.655368	-0.403598	-1.263133
H	-2.781487	-0.107158	-0.339957
H	-2.109143	-1.196638	-1.200289
O	-0.752689	-0.039659	2.915935
H	-0.094133	0.640678	2.695911
H	-0.392794	-0.849661	2.540875
O	-0.930981	2.651717	0.071336
H	-0.127674	2.446281	0.589976
H	-1.646790	2.203625	0.559219
O	-1.120602	1.445840	-2.111368
H	-1.755972	0.681402	-1.844016
H	-0.961752	1.995313	-1.234791
O	1.087305	1.913733	1.866110
H	1.823760	1.344211	1.533417
H	1.498824	2.614258	2.376069

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396962
B1	F3	1.400635
B1	O5	1.475861
B1	F2	1.402874
O5	H6	0.961241
H7	O9	0.986596
H8	O15	0.960502
O9	H13	0.959604
H10	O26	1.021704
O11	H12	0.959361
O11	H14	0.992100
O15	H16	0.974863
O17	H18	0.977771
O17	H19	0.964999
O20	H22	0.962444
O20	H21	0.972093
O23	H24	0.978005
O23	H25	0.975294
O26	H27	1.029338
O26	H28	1.046681
O29	H30	0.988638
O29	H31	0.959240

Total SCF energy

	Value	Units
Total Energy	-1010.56371347	Eh
Nuclear Repulsion	1121.76919778	Eh
Electronic Energy	-2132.33291125	Eh
One Electron Energy	-3636.92925359	Eh
Two Electron Energy	1504.59634234	Eh
Potential Energy	-2014.93319956	Eh
Kinetic Energy	1004.36948610	Eh
Virial Ratio	2.00616728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97705	3.37332	0.39627
y	15.09718	-14.77172	0.32546
z	1.95646	-1.67258	0.28388
μ [Debye]			1.48981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56371347	Eh
Dispersion correction	-0.01387032	Eh
Final Single Point Energy	-1010.46449276	Eh
Nuclear Repulsion	1121.76919778	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.652526	-1.598796	-0.225881
F	-0.200941	-2.376987	-1.020053
F	0.033225	-0.386106	0.077661
F	0.949252	-2.277588	0.958221
O	1.884883	-1.247415	-0.958438
H	2.373117	-2.031424	-1.218402
H	1.428778	-0.190044	-2.240950
H	3.058744	-0.432971	1.748927
O	1.045666	0.386944	-2.943976
H	-0.239327	1.048046	-2.436582
O	-2.685258	0.795539	1.271411
H	-3.474340	0.970808	1.786553
H	0.873920	-0.190511	-3.691758
H	-2.013997	0.418412	1.900295
O	3.060238	0.279826	1.105430
H	2.775762	-0.160730	0.283695
O	-2.652038	-0.399681	-1.263484
H	-2.781347	-0.104524	-0.339890
H	-2.103194	-1.191268	-1.196459
O	-0.763376	-0.021690	2.915499
H	-0.098596	0.654260	2.696754
H	-0.405523	-0.831520	2.536501
O	-0.931439	2.653948	0.075928
H	-0.129044	2.444279	0.594128
H	-1.648057	2.204945	0.561527
O	-1.118195	1.450094	-2.106349
H	-1.752297	0.683635	-1.843237
H	-0.959095	1.997017	-1.227963
O	1.083097	1.907310	1.862755
H	1.821437	1.335000	1.533771
H	1.493731	2.612220	2.367667

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396747
B1	F3	1.395094
B1	O5	1.476080
B1	F2	1.401676
O5	H6	0.959491
H7	O9	0.986882
H8	O15	0.960297
O9	H13	0.960275
H10	O26	1.021325
O11	H12	0.958510
O11	H14	0.994138
O15	H16	0.974815
O17	H18	0.978194
O17	H19	0.965573
O20	H22	0.963080
O20	H21	0.972980
O23	H24	0.977921
O23	H25	0.975167
O26	H27	1.028967
O26	H28	1.046900
O29	H30	0.990412
O29	H31	0.959403

Total SCF energy

	Value	Units
Total Energy	-1010.56363087	Eh
Nuclear Repulsion	1121.26920590	Eh
Electronic Energy	-2131.83283677	Eh
One Electron Energy	-3635.90307480	Eh
Two Electron Energy	1504.07023802	Eh
Potential Energy	-2014.95025366	Eh
Kinetic Energy	1004.38662279	Eh
Virial Ratio	2.00615003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.07192	3.46985	0.39793
y	15.26665	-14.90814	0.35850
z	1.91485	-1.63098	0.28387
μ [Debye]			1.54079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56363087	Eh
Dispersion correction	-0.01386089	Eh
Final Single Point Energy	-1010.46454084	Eh
Nuclear Repulsion	1121.2692059	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.660571	-1.607730	-0.226523
F	-0.194505	-2.381168	-1.023770
F	0.039600	-0.399549	0.088424
F	0.965971	-2.296752	0.949918
O	1.888601	-1.246436	-0.963057
H	2.383892	-2.025708	-1.225422
H	1.428350	-0.190824	-2.245368
H	3.053365	-0.436441	1.745268
O	1.043511	0.385616	-2.947640
H	-0.236666	1.046583	-2.428020
O	-2.686871	0.797167	1.269706
H	-3.479463	0.975655	1.778862
H	0.861574	-0.195839	-3.690027
H	-2.016799	0.428974	1.906891
O	3.054263	0.280162	1.105504
H	2.769431	-0.156886	0.281672
O	-2.646597	-0.398777	-1.261689
H	-2.777808	-0.103775	-0.338153
H	-2.097182	-1.189831	-1.193350
O	-0.770626	-0.010960	2.915440
H	-0.105188	0.664655	2.695323
H	-0.412273	-0.820787	2.537263
O	-0.930315	2.652874	0.079714
H	-0.129011	2.438964	0.598526
H	-1.649685	2.205751	0.563475
O	-1.115130	1.452282	-2.102739
H	-1.753988	0.689308	-1.840540
H	-0.960235	2.003646	-1.225954
O	1.080585	1.902576	1.862684
H	1.818867	1.328598	1.533163
H	1.492064	2.609674	2.363749

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.397152
B1	F3	1.394453
B1	O5	1.476846
B1	F2	1.401772
O5	H6	0.959903
H7	O9	0.986697
H8	O15	0.960634
O9	H13	0.960380
H10	O26	1.020832
O11	H12	0.958801
O11	H14	0.995272
O15	H16	0.975110
O17	H18	0.978346
O17	H19	0.965553
O20	H22	0.962941
O20	H21	0.973506
O23	H24	0.978270
O23	H25	0.975416
O26	H27	1.029086
O26	H28	1.047257
O29	H30	0.991512
O29	H31	0.959358

Total SCF energy

	Value	Units
Total Energy	-1010.56358715	Eh
Nuclear Repulsion	1120.93570487	Eh
Electronic Energy	-2131.49929201	Eh
One Electron Energy	-3635.22597401	Eh
Two Electron Energy	1503.72668199	Eh
Potential Energy	-2014.94819250	Eh
Kinetic Energy	1004.38460535	Eh
Virial Ratio	2.00615201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.16530	3.54584	0.38053
y	15.37697	-14.99212	0.38486
z	1.92154	-1.62566	0.29589
μ [Debye]			1.56784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56358715	Eh
Dispersion correction	-0.01385841	Eh
Final Single Point Energy	-1010.46453389	Eh
Nuclear Repulsion	1120.93570487	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.671603	-1.617984	-0.229924
F	-0.184656	-2.387429	-1.030543
F	0.046741	-0.413544	0.097159
F	0.985410	-2.316557	0.938938
O	1.894994	-1.243828	-0.970062
H	2.398802	-2.018453	-1.232923
H	1.426193	-0.191826	-2.249305
H	3.045641	-0.441268	1.739898
O	1.038614	0.382203	-2.951879
H	-0.236282	1.051835	-2.430113
O	-2.690437	0.804142	1.267945
H	-3.487331	0.981458	1.771578
H	0.846550	-0.203971	-3.687822
H	-2.022261	0.439470	1.910497
O	3.046812	0.279254	1.103993
H	2.762415	-0.153064	0.276987
O	-2.640546	-0.397543	-1.256941
H	-2.770777	-0.102535	-0.333195
H	-2.092068	-1.189070	-1.190036
O	-0.780606	0.003989	2.916348
H	-0.112189	0.676809	2.694245
H	-0.424553	-0.808345	2.542159
O	-0.928662	2.652413	0.084423
H	-0.129065	2.437287	0.606394
H	-1.651445	2.207973	0.566226
O	-1.112818	1.454730	-2.096531
H	-1.748210	0.688542	-1.834506
H	-0.954468	2.002324	-1.217533
O	1.076760	1.897490	1.863212
H	1.814344	1.320899	1.533321
H	1.489782	2.605603	2.361357

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.397397
B1	F3	1.395748
B1	O5	1.477999
B1	F2	1.402218
O5	H6	0.960709
H7	O9	0.986578
H8	O15	0.961004
O9	H13	0.960261
H10	O26	1.020743
O11	H12	0.959233
O11	H14	0.996152
O15	H16	0.975561
O17	H18	0.978415
O17	H19	0.965308
O20	H22	0.962641
O20	H21	0.974063
O23	H24	0.978820
O23	H25	0.975744
O26	H27	1.029283
O26	H28	1.047650
O29	H30	0.992631
O29	H31	0.959250

Total SCF energy

	Value	Units
Total Energy	-1010.56353820	Eh
Nuclear Repulsion	1120.49873887	Eh
Electronic Energy	-2131.06227707	Eh
One Electron Energy	-3634.34278586	Eh
Two Electron Energy	1503.28050879	Eh
Potential Energy	-2014.94237027	Eh
Kinetic Energy	1004.37883207	Eh
Virial Ratio	2.00615774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.27272	3.64214	0.36941
y	15.48412	-15.08759	0.39653
z	1.95096	-1.63758	0.31339
μ [Debye]			1.59124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5635382	Eh
Dispersion correction	-0.01385578	Eh
Final Single Point Energy	-1010.46452651	Eh
Nuclear Repulsion	1120.49873887	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.681961	-1.625803	-0.236259
F	-0.173425	-2.393498	-1.039944
F	0.051762	-0.423324	0.099757
F	1.001353	-2.329414	0.927220
O	1.901949	-1.239658	-0.977450
H	2.413288	-2.010852	-1.237522
H	1.425920	-0.195112	-2.255866
H	3.038862	-0.445257	1.733893
O	1.033240	0.376975	-2.957347
H	-0.235026	1.051570	-2.426028
O	-2.695219	0.814741	1.266260
H	-3.496321	0.987522	1.765152
H	0.831024	-0.211730	-3.688182
H	-2.030317	0.447555	1.910747
O	3.038115	0.277540	1.100487
H	2.761664	-0.153406	0.269706
O	-2.632375	-0.398541	-1.249948
H	-2.763931	-0.101946	-0.326740
H	-2.083759	-1.189802	-1.183797
O	-0.790719	0.018834	2.918919
H	-0.117171	0.686408	2.694830
H	-0.440447	-0.798304	2.550275
O	-0.924903	2.651730	0.088946
H	-0.127744	2.432292	0.613709
H	-1.652642	2.211152	0.567369
O	-1.109998	1.456263	-2.090747
H	-1.744730	0.689352	-1.827379
H	-0.950908	2.004245	-1.211142
O	1.072449	1.893945	1.866213
H	1.809046	1.316204	1.534512
H	1.487263	2.601307	2.363767

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396697
B1	F3	1.398575
B1	O5	1.478798
B1	F2	1.402480
O5	H6	0.961169
H7	O9	0.986690
H8	O15	0.961062
O9	H13	0.959992
H10	O26	1.020669
O11	H12	0.959433
O11	H14	0.996134
O15	H16	0.975877
O17	H18	0.978565
O17	H19	0.965116
O20	H22	0.962447
O20	H21	0.974442
O23	H24	0.979281
O23	H25	0.976013
O26	H27	1.029757
O26	H28	1.048475
O29	H30	0.993169
O29	H31	0.959162

Total SCF energy

	Value	Units
Total Energy	-1010.56353707	Eh
Nuclear Repulsion	1120.21549505	Eh
Electronic Energy	-2130.77903212	Eh
One Electron Energy	-3633.78036570	Eh
Two Electron Energy	1503.00133358	Eh
Potential Energy	-2014.93672011	Eh
Kinetic Energy	1004.37318303	Eh
Virial Ratio	2.00616340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36939	3.72860	0.35921
y	15.55145	-15.15896	0.39248
z	2.01076	-1.67318	0.33758
μ [Debye]			1.60160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56353707	Eh
Dispersion correction	-0.01385438	Eh
Final Single Point Energy	-1010.46451442	Eh
Nuclear Repulsion	1120.21549505	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.684427	-1.625585	-0.240107
F	-0.168210	-2.394087	-1.045271
F	0.051130	-0.423033	0.095478
F	1.003039	-2.327826	0.922855
O	1.904644	-1.237992	-0.979306
H	2.416288	-2.009283	-1.236950
H	1.426075	-0.197979	-2.259310
H	3.037803	-0.444937	1.731353
O	1.030961	0.373409	-2.960227
H	-0.235351	1.051865	-2.428526
O	-2.699009	0.817499	1.265469
H	-3.501375	0.992759	1.761109
H	0.825720	-0.215043	-3.690168
H	-2.035727	0.456165	1.914235
O	3.038890	0.277579	1.098085
H	2.760899	-0.152037	0.267245
O	-2.629587	-0.401118	-1.246802
H	-2.763262	-0.102796	-0.324500
H	-2.078918	-1.190937	-1.180040
O	-0.793088	0.019009	2.921101
H	-0.119967	0.686395	2.696144
H	-0.444231	-0.799044	2.553492
O	-0.922790	2.651584	0.090404
H	-0.126724	2.433047	0.617068
H	-1.651959	2.213412	0.568582
O	-1.109281	1.455567	-2.088626
H	-1.741053	0.686251	-1.824609
H	-0.947001	2.000730	-1.207232
O	1.071496	1.892417	1.869600
H	1.807317	1.316732	1.533997
H	1.487082	2.598253	2.368900

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395398
B1	F3	1.399933
B1	O5	1.478368
B1	F2	1.402096
O5	H6	0.960755
H7	O9	0.986856
H8	O15	0.960760
O9	H13	0.959799
H10	O26	1.020912
O11	H12	0.959253
O11	H14	0.995692
O15	H16	0.975779
O17	H18	0.978522
O17	H19	0.965146
O20	H22	0.962314
O20	H21	0.974218
O23	H24	0.979211
O23	H25	0.975877
O26	H27	1.029897
O26	H28	1.048996
O29	H30	0.992711
O29	H31	0.959279

Total SCF energy

	Value	Units
Total Energy	-1010.56355553	Eh
Nuclear Repulsion	1120.16767270	Eh
Electronic Energy	-2130.73122824	Eh
One Electron Energy	-3633.68629431	Eh
Two Electron Energy	1502.95506607	Eh
Potential Energy	-2014.94188613	Eh
Kinetic Energy	1004.37833060	Eh
Virial Ratio	2.00615826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39276	3.74420	0.35145
y	15.55416	-15.15636	0.39780
z	2.05244	-1.70473	0.34771
μ [Debye]			1.61292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56355553	Eh
Dispersion correction	-0.01385266	Eh
Final Single Point Energy	-1010.46451444	Eh
Nuclear Repulsion	1120.1676727	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.684584	-1.625044	-0.239933
F	-0.168452	-2.392343	-1.045364
F	0.051331	-0.423367	0.096925
F	1.003740	-2.328234	0.922058
O	1.904574	-1.237664	-0.979330
H	2.415830	-2.008656	-1.237863
H	1.426578	-0.197855	-2.260999
H	3.039500	-0.443440	1.730214
O	1.030829	0.372470	-2.962497
H	-0.234605	1.049782	-2.426884
O	-2.700095	0.819528	1.265639
H	-3.501808	0.994233	1.762070
H	0.823132	-0.217528	-3.690934
H	-2.037462	0.453771	1.911759
O	3.040647	0.279366	1.097316
H	2.760805	-0.149962	0.266991
O	-2.629286	-0.402144	-1.246480
H	-2.763299	-0.103325	-0.324484
H	-2.076811	-1.190718	-1.178865
O	-0.794773	0.018651	2.921790
H	-0.119851	0.684463	2.697657
H	-0.447404	-0.799849	2.553606
O	-0.921230	2.652146	0.089819
H	-0.125759	2.432741	0.616818
H	-1.651062	2.215320	0.567847
O	-1.108520	1.454653	-2.088672
H	-1.741405	0.686518	-1.824361
H	-0.947050	2.001672	-1.208191
O	1.071449	1.892154	1.870877
H	1.807132	1.316540	1.535328
H	1.486973	2.597089	2.371606

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395192
B1	F3	1.399468
B1	O5	1.478224
B1	F2	1.401834
O5	H6	0.960547
H7	O9	0.986908
H8	O15	0.960734
O9	H13	0.960133
H10	O26	1.020801
O11	H12	0.959015
O11	H14	0.995154
O15	H16	0.975743
O17	H18	0.978432
O17	H19	0.965220
O20	H22	0.962376
O20	H21	0.974198
O23	H24	0.979102
O23	H25	0.975696
O26	H27	1.029774
O26	H28	1.049071
O29	H30	0.992549
O29	H31	0.959335

Total SCF energy

	Value	Units
Total Energy	-1010.56353447	Eh
Nuclear Repulsion	1120.07029338	Eh
Electronic Energy	-2130.63382784	Eh
One Electron Energy	-3633.48266862	Eh
Two Electron Energy	1502.84884078	Eh
Potential Energy	-2014.94364817	Eh
Kinetic Energy	1004.38011371	Eh
Virial Ratio	2.00615645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39750	3.74472	0.34722
y	15.54783	-15.15182	0.39601
z	2.05266	-1.70405	0.34861
μ [Debye]			1.60539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56353447	Eh
Dispersion correction	-0.01385008	Eh
Final Single Point Energy	-1010.46452082	Eh
Nuclear Repulsion	1120.07029338	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.685185	-1.625208	-0.239242
F	-0.169611	-2.390030	-1.045183
F	0.052762	-0.424707	0.101182
F	1.005821	-2.331290	0.920791
O	1.904262	-1.236346	-0.979555
H	2.416383	-2.006385	-1.239581
H	1.425846	-0.198386	-2.263237
H	3.042982	-0.442393	1.728190
O	1.029755	0.370891	-2.965249
H	-0.234333	1.049201	-2.427700
O	-2.701082	0.820614	1.265436
H	-3.503492	0.996883	1.760372
H	0.819944	-0.220766	-3.691745
H	-2.039708	0.455082	1.912822
O	3.040606	0.281563	1.096403
H	2.763920	-0.148786	0.265495
O	-2.628221	-0.403306	-1.246657
H	-2.764069	-0.103988	-0.325151
H	-2.074942	-1.191191	-1.177071
O	-0.797115	0.017485	2.922807
H	-0.122031	0.683180	2.698865
H	-0.449893	-0.800461	2.553291
O	-0.919296	2.652610	0.089434
H	-0.124542	2.432662	0.617269
H	-1.649986	2.217381	0.567419
O	-1.107673	1.454177	-2.088297
H	-1.741247	0.686815	-1.824194
H	-0.945666	2.001626	-1.208261
O	1.070826	1.891169	1.872844
H	1.807526	1.316813	1.537489
H	1.485306	2.596047	2.374509

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395362
B1	F3	1.398946
B1	O5	1.478319
B1	F2	1.401845
O5	H6	0.960646
H7	O9	0.986806
H8	O15	0.960871
O9	H13	0.960143
H10	O26	1.020746
O11	H12	0.959111
O11	H14	0.995057
O15	H16	0.975789
O17	H18	0.978376
O17	H19	0.965258
O20	H22	0.962362
O20	H21	0.974186
O23	H24	0.979092
O23	H25	0.975603
O26	H27	1.029568
O26	H28	1.049004
O29	H30	0.992509
O29	H31	0.959330

Total SCF energy

	Value	Units
Total Energy	-1010.56348294	Eh
Nuclear Repulsion	1119.93743787	Eh
Electronic Energy	-2130.50092080	Eh
One Electron Energy	-3633.22341523	Eh
Two Electron Energy	1502.72249443	Eh
Potential Energy	-2014.94383991	Eh
Kinetic Energy	1004.38035698	Eh
Virial Ratio	2.00615616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40298	3.75143	0.34845
y	15.55482	-15.15401	0.40081
z	2.04420	-1.69783	0.34637
μ [Debye]			1.61166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56348294	Eh
Dispersion correction	-0.0138448	Eh
Final Single Point Energy	-1010.46452257	Eh
Nuclear Repulsion	1119.93743787	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
B	0.685185	-1.625208	-0.239242
F	-0.169611	-2.390030	-1.045183
F	0.052762	-0.424707	0.101182
F	1.005821	-2.331290	0.920791
O	1.904262	-1.236346	-0.979555
H	2.416383	-2.006385	-1.239581
H	1.425846	-0.198386	-2.263237
H	3.042982	-0.442393	1.728190
O	1.029755	0.370891	-2.965249
H	-0.234333	1.049201	-2.427700
O	-2.701082	0.820614	1.265436
H	-3.503492	0.996883	1.760372
H	0.819944	-0.220766	-3.691745
H	-2.039708	0.455082	1.912822
O	3.040606	0.281563	1.096403
H	2.763920	-0.148786	0.265495
O	-2.628221	-0.403306	-1.246657
H	-2.764069	-0.103988	-0.325151
H	-2.074942	-1.191191	-1.177071
O	-0.797115	0.017485	2.922807
H	-0.122031	0.683180	2.698865
H	-0.449893	-0.800461	2.553291
O	-0.919296	2.652610	0.089434
H	-0.124542	2.432662	0.617269
H	-1.649986	2.217381	0.567419
O	-1.107673	1.454177	-2.088297
H	-1.741247	0.686815	-1.824194
H	-0.945666	2.001626	-1.208261
O	1.070826	1.891169	1.872844
H	1.807526	1.316813	1.537489
H	1.485306	2.596047	2.374509

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395362
B1	F3	1.398946
B1	O5	1.478319
B1	F2	1.401845
O5	H6	0.960646
H7	O9	0.986806
H8	O15	0.960871
O9	H13	0.960143
H10	O26	1.020746
O11	H12	0.959111
O11	H14	0.995057
O15	H16	0.975789
O17	H18	0.978376
O17	H19	0.965258
O20	H22	0.962362
O20	H21	0.974186
O23	H24	0.979092
O23	H25	0.975603
O26	H27	1.029568
O26	H28	1.049004
O29	H30	0.992509
O29	H31	0.959330

Total SCF energy

	Value	Units
Total Energy	-1010.56348446	Eh
Nuclear Repulsion	1119.93743787	Eh
Electronic Energy	-2130.50092232	Eh
One Electron Energy	-3633.22320280	Eh
Two Electron Energy	1502.72228047	Eh
Potential Energy	-2014.94393681	Eh
Kinetic Energy	1004.38045236	Eh
Virial Ratio	2.00615607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40298	3.75146	0.34848
y	15.55482	-15.15404	0.40078
z	2.04420	-1.69780	0.34640
μ [Debye]			1.61169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56348446	Eh
Dispersion correction	-0.0138448	Eh
Final Single Point Energy	-1010.46452409	Eh
Nuclear Repulsion	1119.93743787	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497684
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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