/9H2O/7H2O-OH-H3O-BF3/gas CONF35

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.819281	-1.462162	0.256695
F	1.011512	-1.805172	-1.101743
F	-0.015320	-0.346792	0.326844
F	0.175977	-2.550146	0.898520
O	2.070427	-1.123548	0.904295
H	2.633390	-1.888189	1.036501
H	-1.310090	2.150020	0.905987
H	-2.685657	-0.934018	-0.613068
O	-1.624599	2.288058	-0.022766
H	-0.568086	2.298527	-0.922017
O	-2.479249	-2.478138	0.060501
H	-2.392596	-3.145149	-0.624649
H	-2.139691	1.493492	-0.255484
H	-1.621219	-2.493306	0.514090
O	-2.791352	-0.078568	-1.097234
H	-3.702297	-0.045356	-1.395839
O	2.479726	1.766970	-0.546387
H	2.718412	0.851904	-0.730402
H	2.370097	1.782485	0.422969
O	-0.724168	1.733299	2.455396
H	-1.027412	0.829985	2.576721
H	0.244364	1.646980	2.398730
O	-0.533310	0.018963	-2.774493
H	0.022057	-0.673838	-2.390180
H	-1.395864	-0.086254	-2.330202
O	0.194981	2.202486	-1.671965
H	1.097353	2.066288	-1.231906
H	-0.036927	1.350534	-2.191372
O	2.026489	1.218103	2.151371
H	2.666803	1.332919	2.855941
H	2.067746	0.275720	1.860575

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	F3	1.394823
B1	F4	1.417564
B1	F2	1.414200
B1	O5	1.448935
O5	H6	0.958687
H7	O9	0.990229
H8	O15	0.988627
O9	H13	0.975096
H10	O26	1.074205
O11	H12	0.960127
O11	H14	0.970664
O15	H16	0.959213
O17	H18	0.963420
O17	H19	0.975659
O20	H21	0.960548
O20	H22	0.974021
O23	H25	0.975943
O23	H24	0.967524
O26	H27	1.013152
O26	H28	1.024396
O29	H30	0.958960
O29	H31	0.987092

Total SCF energy

	Value	Units
Total Energy	-1010.56036892	Eh
Nuclear Repulsion	1115.91466245	Eh
Electronic Energy	-2126.47503137	Eh
One Electron Energy	-3625.11523388	Eh
Two Electron Energy	1498.64020250	Eh
Potential Energy	-2014.95506849	Eh
Kinetic Energy	1004.39469956	Eh
Virial Ratio	2.00613869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.94499	5.16229	0.21730
y	12.49352	-13.40456	-0.91104
z	-0.20907	0.85212	0.64305
μ [Debye]			2.88775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56036892	Eh
Dispersion correction	-0.01363012	Eh
Final Single Point Energy	-1010.46129947	Eh
Nuclear Repulsion	1115.91466245	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.818669	-1.462792	0.258109
F	1.010661	-1.802754	-1.101094
F	-0.015746	-0.347520	0.328411
F	0.176199	-2.551957	0.898521
O	2.070445	-1.123699	0.905097
H	2.633705	-1.888194	1.037111
H	-1.310442	2.149952	0.906145
H	-2.686681	-0.934404	-0.613023
O	-1.624745	2.288068	-0.022706
H	-0.566645	2.297213	-0.919676
O	-2.479856	-2.478224	0.061036
H	-2.397730	-3.147579	-0.621973
H	-2.138539	1.492963	-0.255959
H	-1.620869	-2.495320	0.513099
O	-2.791020	-0.079437	-1.098425
H	-3.701808	-0.045618	-1.397180
O	2.478903	1.766735	-0.546704
H	2.718303	0.852223	-0.730076
H	2.370694	1.782918	0.423062
O	-0.724099	1.733055	2.455265
H	-1.026198	0.829549	2.575543
H	0.244369	1.647705	2.397223
O	-0.532890	0.020448	-2.774205
H	0.025181	-0.670917	-2.390269
H	-1.394638	-0.086683	-2.328664
O	0.194531	2.203803	-1.671764
H	1.098045	2.067750	-1.234236
H	-0.037499	1.352164	-2.191438
O	2.026248	1.218225	2.150392
H	2.666631	1.332919	2.854847
H	2.067611	0.275505	1.858970

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	F3	1.394641
B1	F4	1.417454
B1	F2	1.414167
B1	O5	1.449317
O5	H6	0.958719
H7	O9	0.990266
H8	O15	0.988671
O9	H13	0.974979
H10	O26	1.074128
O11	H12	0.959834
O11	H14	0.970831
O15	H16	0.959131
O17	H18	0.962949
O17	H19	0.975919
O20	H21	0.960236
O20	H22	0.973953
O23	H25	0.976009
O23	H24	0.967903
O26	H27	1.013054
O26	H28	1.024299
O29	H30	0.958907
O29	H31	0.987602

Total SCF energy

	Value	Units
Total Energy	-1010.56040171	Eh
Nuclear Repulsion	1115.92954785	Eh
Electronic Energy	-2126.48994956	Eh
One Electron Energy	-3625.14463807	Eh
Two Electron Energy	1498.65468851	Eh
Potential Energy	-2014.95633202	Eh
Kinetic Energy	1004.39593032	Eh
Virial Ratio	2.00613749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.93793	5.15767	0.21973
y	12.49287	-13.40892	-0.91605
z	-0.21742	0.85981	0.64239
μ [Debye]			2.89820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56040171	Eh
Dispersion correction	-0.01363008	Eh
Final Single Point Energy	-1010.46131846	Eh
Nuclear Repulsion	1115.92954785	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.817435	-1.463272	0.260526
F	1.010049	-1.797648	-1.099997
F	-0.017266	-0.348706	0.332176
F	0.176888	-2.554837	0.897819
O	2.069912	-1.123944	0.907870
H	2.633376	-1.888300	1.040224
H	-1.308221	2.148396	0.905732
H	-2.687268	-0.936774	-0.614175
O	-1.624513	2.287141	-0.022437
H	-0.569403	2.302594	-0.922775
O	-2.482650	-2.479666	0.063729
H	-2.409941	-3.153207	-0.615782
H	-2.136691	1.491281	-0.256108
H	-1.620876	-2.499107	0.510879
O	-2.789348	-0.082090	-1.100657
H	-3.699557	-0.047294	-1.400825
O	2.478647	1.766608	-0.548064
H	2.717237	0.852439	-0.731065
H	2.372317	1.783325	0.422295
O	-0.723007	1.731907	2.454430
H	-1.023549	0.828059	2.573064
H	0.245464	1.647961	2.396097
O	-0.530628	0.023669	-2.772663
H	0.029633	-0.666586	-2.388736
H	-1.392274	-0.085406	-2.326964
O	0.194757	2.207499	-1.671716
H	1.096432	2.070861	-1.231140
H	-0.036556	1.355285	-2.190672
O	2.026895	1.218515	2.146785
H	2.666412	1.332652	2.852026
H	2.067122	0.274747	1.855593

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	F3	1.394316
B1	F4	1.417024
B1	F2	1.414189
B1	O5	1.450137
O5	H6	0.958775
H7	O9	0.990348
H8	O15	0.988721
O9	H13	0.974844
H10	O26	1.074196
O11	H12	0.959520
O11	H14	0.971069
O15	H16	0.959058
O17	H18	0.962351
O17	H19	0.976310
O20	H21	0.959865
O20	H22	0.973851
O23	H25	0.976206
O23	H24	0.968372
O26	H27	1.012815
O26	H28	1.024251
O29	H30	0.958840
O29	H31	0.988488

Total SCF energy

	Value	Units
Total Energy	-1010.56044810	Eh
Nuclear Repulsion	1115.96978889	Eh
Electronic Energy	-2126.53023698	Eh
One Electron Energy	-3625.22607876	Eh
Two Electron Energy	1498.69584177	Eh
Potential Energy	-2014.95700592	Eh
Kinetic Energy	1004.39655782	Eh
Virial Ratio	2.00613691

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.93548	5.14888	0.21341
y	12.48973	-13.41329	-0.92356
z	-0.23375	0.87373	0.63998
μ [Debye]			2.90709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5604481	Eh
Dispersion correction	-0.01363019	Eh
Final Single Point Energy	-1010.46132549	Eh
Nuclear Repulsion	1115.96978889	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.816855	-1.462779	0.260990
F	1.011160	-1.795395	-1.099811
F	-0.018799	-0.349175	0.334400
F	0.177044	-2.555358	0.896359
O	2.068758	-1.124076	0.910441
H	2.631810	-1.888527	1.043970
H	-1.310549	2.147844	0.906832
H	-2.686019	-0.938831	-0.615713
O	-1.624754	2.286781	-0.022098
H	-0.566998	2.301715	-0.919274
O	-2.485546	-2.481141	0.066254
H	-2.417527	-3.156949	-0.611623
H	-2.137177	1.491326	-0.256617
H	-1.622329	-2.500914	0.510384
O	-2.787820	-0.084104	-1.102087
H	-3.697612	-0.049502	-1.403695
O	2.479025	1.767957	-0.548436
H	2.716417	0.853510	-0.732957
H	2.370693	1.782852	0.421702
O	-0.721704	1.731177	2.453491
H	-1.021829	0.826890	2.571389
H	0.246828	1.647586	2.394901
O	-0.528296	0.025775	-2.771237
H	0.031192	-0.664419	-2.386460
H	-1.390733	-0.083638	-2.326997
O	0.194723	2.210414	-1.671162
H	1.098028	2.073341	-1.233971
H	-0.037131	1.358873	-2.191408
O	2.027882	1.218200	2.144415
H	2.667124	1.332531	2.849899
H	2.068138	0.274143	1.853611

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	F3	1.394210
B1	F4	1.416609
B1	F2	1.414273
B1	O5	1.450437
O5	H6	0.958772
H7	O9	0.990424
H8	O15	0.988677
O9	H13	0.974846
H10	O26	1.074193
O11	H12	0.959615
O11	H14	0.970972
O15	H16	0.959107
O17	H18	0.962609
O17	H19	0.976281
O20	H21	0.960057
O20	H22	0.973897
O23	H25	0.976278
O23	H24	0.968219
O26	H27	1.012860
O26	H28	1.024468
O29	H30	0.958858
O29	H31	0.988651

Total SCF energy

	Value	Units
Total Energy	-1010.56047472	Eh
Nuclear Repulsion	1115.97440943	Eh
Electronic Energy	-2126.53488415	Eh
One Electron Energy	-3625.23490913	Eh
Two Electron Energy	1498.70002498	Eh
Potential Energy	-2014.95703703	Eh
Kinetic Energy	1004.39656231	Eh
Virial Ratio	2.00613693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.93733	5.14497	0.20763
y	12.48251	-13.41196	-0.92945
z	-0.24171	0.87616	0.63446
μ [Debye]			2.90870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56047472	Eh
Dispersion correction	-0.01363005	Eh
Final Single Point Energy	-1010.4613351	Eh
Nuclear Repulsion	1115.97440943	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.816531	-1.462313	0.260856
F	1.013385	-1.794157	-1.099794
F	-0.020266	-0.349642	0.335393
F	0.176239	-2.555548	0.894030
O	2.066979	-1.124015	0.913017
H	2.629364	-1.888558	1.048438
H	-1.309210	2.147893	0.907188
H	-2.686113	-0.940008	-0.616818
O	-1.625366	2.286234	-0.021267
H	-0.567750	2.302873	-0.918774
O	-2.488127	-2.481602	0.068011
H	-2.423386	-3.160821	-0.607047
H	-2.136428	1.489698	-0.255051
H	-1.624911	-2.502304	0.511371
O	-2.787017	-0.085954	-1.104305
H	-3.696385	-0.051379	-1.407321
O	2.478956	1.769601	-0.548872
H	2.716787	0.855474	-0.736911
H	2.372537	1.781577	0.421458
O	-0.721161	1.729881	2.453607
H	-1.020273	0.824689	2.569752
H	0.247504	1.647164	2.393054
O	-0.526626	0.027648	-2.770696
H	0.032754	-0.662144	-2.385784
H	-1.389011	-0.082910	-2.326808
O	0.194202	2.212720	-1.670564
H	1.097650	2.076802	-1.232972
H	-0.035777	1.360008	-2.190281
O	2.028417	1.218047	2.142669
H	2.668620	1.333278	2.847209
H	2.068770	0.273873	1.852728

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	F3	1.394210
B1	F4	1.416350
B1	F2	1.414299
B1	O5	1.450303
O5	H6	0.958719
H7	O9	0.990516
H8	O15	0.988551
O9	H13	0.974838
H10	O26	1.074191
O11	H12	0.959809
O11	H14	0.970638
O15	H16	0.959148
O17	H18	0.963094
O17	H19	0.976222
O20	H21	0.960380
O20	H22	0.974074
O23	H25	0.976201
O23	H24	0.967924
O26	H27	1.013005
O26	H28	1.024751
O29	H30	0.958913
O29	H31	0.988513

Total SCF energy

	Value	Units
Total Energy	-1010.56047140	Eh
Nuclear Repulsion	1115.94568634	Eh
Electronic Energy	-2126.50615775	Eh
One Electron Energy	-3625.17903222	Eh
Two Electron Energy	1498.67287447	Eh
Potential Energy	-2014.95732569	Eh
Kinetic Energy	1004.39685429	Eh
Virial Ratio	2.00613664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.93281	5.14336	0.21055
y	12.47691	-13.41043	-0.93352
z	-0.24117	0.87307	0.63190
μ [Debye]			2.91487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5604714	Eh
Dispersion correction	-0.01362871	Eh
Final Single Point Energy	-1010.46134152	Eh
Nuclear Repulsion	1115.94568634	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.816099	-1.462617	0.261577
F	1.015413	-1.792631	-1.099086
F	-0.021407	-0.350411	0.335958
F	0.175314	-2.556900	0.892369
O	2.065359	-1.124221	0.915656
H	2.627209	-1.888825	1.052753
H	-1.309996	2.146300	0.908246
H	-2.687324	-0.941825	-0.618321
O	-1.625802	2.285779	-0.020188
H	-0.568530	2.304451	-0.918286
O	-2.491056	-2.482400	0.070231
H	-2.428637	-3.163916	-0.602632
H	-2.136756	1.489585	-0.255123
H	-1.626927	-2.502376	0.511677
O	-2.786153	-0.087936	-1.106367
H	-3.694844	-0.052448	-1.411273
O	2.479274	1.771031	-0.550012
H	2.717758	0.857662	-0.740575
H	2.373292	1.780763	0.420497
O	-0.719622	1.728391	2.453294
H	-1.018231	0.822925	2.568595
H	0.249124	1.646062	2.393325
O	-0.524454	0.029488	-2.770145
H	0.035267	-0.660222	-2.385583
H	-1.386901	-0.082398	-2.326585
O	0.193752	2.214934	-1.669747
H	1.097162	2.078847	-1.232056
H	-0.035996	1.362309	-2.190080
O	2.030139	1.218942	2.140428
H	2.670554	1.333761	2.844838
H	2.067838	0.273999	1.852152

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	F3	1.394256
B1	F4	1.416319
B1	F2	1.414227
B1	O5	1.450166
O5	H6	0.958692
H7	O9	0.990544
H8	O15	0.988475
O9	H13	0.974779
H10	O26	1.074142
O11	H12	0.959742
O11	H14	0.970563
O15	H16	0.959138
O17	H18	0.963033
O17	H19	0.976327
O20	H21	0.960380
O20	H22	0.974086
O23	H25	0.976258
O23	H24	0.967923
O26	H27	1.013036
O26	H28	1.024939
O29	H30	0.958910
O29	H31	0.988656

Total SCF energy

	Value	Units
Total Energy	-1010.56045370	Eh
Nuclear Repulsion	1115.86890049	Eh
Electronic Energy	-2126.42935419	Eh
One Electron Energy	-3625.02837548	Eh
Two Electron Energy	1498.59902128	Eh
Potential Energy	-2014.95777157	Eh
Kinetic Energy	1004.39731787	Eh
Virial Ratio	2.00613615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.93382	5.14201	0.20819
y	12.47673	-13.41245	-0.93573
z	-0.24445	0.87438	0.62994
μ [Debye]			2.91560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5604537	Eh
Dispersion correction	-0.01362551	Eh
Final Single Point Energy	-1010.46134679	Eh
Nuclear Repulsion	1115.86890049	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.815094	-1.463715	0.262975
F	1.017628	-1.790934	-1.097762
F	-0.023307	-0.352008	0.336715
F	0.173691	-2.559446	0.890727
O	2.062637	-1.125589	0.920129
H	2.623546	-1.890464	1.059544
H	-1.310048	2.144455	0.909856
H	-2.688300	-0.943841	-0.621353
O	-1.626598	2.284984	-0.018213
H	-0.569528	2.306197	-0.917077
O	-2.495407	-2.482836	0.073254
H	-2.436397	-3.167638	-0.596393
H	-2.136986	1.488843	-0.253993
H	-1.629773	-2.502232	0.512003
O	-2.785481	-0.090149	-1.110018
H	-3.693134	-0.054672	-1.417866
O	2.479514	1.773655	-0.551524
H	2.719363	0.861810	-0.745977
H	2.373492	1.779763	0.419259
O	-0.718124	1.725474	2.453702
H	-1.014119	0.819037	2.566911
H	0.250777	1.645840	2.392703
O	-0.521432	0.032199	-2.769753
H	0.039320	-0.657234	-2.385792
H	-1.383957	-0.081732	-2.326539
O	0.192847	2.217773	-1.668356
H	1.096472	2.082028	-1.231017
H	-0.036214	1.365165	-2.189263
O	2.031873	1.220199	2.137748
H	2.673262	1.336299	2.841041
H	2.070259	0.274865	1.849897

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	F3	1.394362
B1	F4	1.416367
B1	F2	1.414107
B1	O5	1.450015
O5	H6	0.958691
H7	O9	0.990588
H8	O15	0.988447
O9	H13	0.974643
H10	O26	1.073990
O11	H12	0.959616
O11	H14	0.970669
O15	H16	0.959095
O17	H18	0.962705
O17	H19	0.976574
O20	H21	0.960238
O20	H22	0.974080
O23	H25	0.976406
O23	H24	0.968084
O26	H27	1.013030
O26	H28	1.025063
O29	H30	0.958895
O29	H31	0.988933

Total SCF energy

	Value	Units
Total Energy	-1010.56040647	Eh
Nuclear Repulsion	1115.69705868	Eh
Electronic Energy	-2126.25746515	Eh
One Electron Energy	-3624.68599659	Eh
Two Electron Energy	1498.42853145	Eh
Potential Energy	-2014.95796215	Eh
Kinetic Energy	1004.39755568	Eh
Virial Ratio	2.00613587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92477	5.13766	0.21288
y	12.48328	-13.41956	-0.93628
z	-0.25576	0.87830	0.62255
μ [Debye]			2.90866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56040647	Eh
Dispersion correction	-0.01361991	Eh
Final Single Point Energy	-1010.46135299	Eh
Nuclear Repulsion	1115.69705868	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.814849	-1.464279	0.263630
F	1.018260	-1.791329	-1.096953
F	-0.023926	-0.352687	0.336537
F	0.172959	-2.560125	0.890911
O	2.061624	-1.126424	0.922284
H	2.622013	-1.891528	1.062596
H	-1.310143	2.143567	0.910769
H	-2.688930	-0.943581	-0.622461
O	-1.627130	2.284550	-0.017073
H	-0.569868	2.305816	-0.916152
O	-2.496055	-2.481887	0.073437
H	-2.437431	-3.167804	-0.595077
H	-2.137700	1.488651	-0.253038
H	-1.630601	-2.501989	0.512616
O	-2.785539	-0.090399	-1.112137
H	-3.692940	-0.055050	-1.420696
O	2.479457	1.775185	-0.552426
H	2.720444	0.863994	-0.748122
H	2.374232	1.780531	0.418471
O	-0.717466	1.723891	2.454292
H	-1.012094	0.816939	2.566715
H	0.251493	1.645817	2.393006
O	-0.520691	0.032672	-2.770226
H	0.040210	-0.656637	-2.386219
H	-1.383394	-0.081575	-2.327409
O	0.192087	2.217998	-1.667709
H	1.096093	2.083226	-1.230936
H	-0.036132	1.365144	-2.188500
O	2.033383	1.221169	2.135905
H	2.675125	1.337391	2.838862
H	2.068795	0.274845	1.850685

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	F3	1.394452
B1	F4	1.416468
B1	F2	1.414045
B1	O5	1.449972
O5	H6	0.958701
H7	O9	0.990579
H8	O15	0.988451
O9	H13	0.974585
H10	O26	1.073837
O11	H12	0.959599
O11	H14	0.970718
O15	H16	0.959080
O17	H18	0.962622
O17	H19	0.976597
O20	H21	0.960212
O20	H22	0.974029
O23	H25	0.976420
O23	H24	0.968100
O26	H27	1.012996
O26	H28	1.025021
O29	H30	0.958900
O29	H31	0.989006

Total SCF energy

	Value	Units
Total Energy	-1010.56037648	Eh
Nuclear Repulsion	1115.62018077	Eh
Electronic Energy	-2126.18055725	Eh
One Electron Energy	-3624.53477277	Eh
Two Electron Energy	1498.35421552	Eh
Potential Energy	-2014.95785999	Eh
Kinetic Energy	1004.39748351	Eh
Virial Ratio	2.00613591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92182	5.13603	0.21421
y	12.48779	-13.42319	-0.93539
z	-0.25849	0.88156	0.62307
μ [Debye]			2.90818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56037648	Eh
Dispersion correction	-0.01361726	Eh
Final Single Point Energy	-1010.46135568	Eh
Nuclear Repulsion	1115.62018077	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
B	0.814849	-1.464279	0.263630
F	1.018260	-1.791329	-1.096953
F	-0.023926	-0.352687	0.336537
F	0.172959	-2.560125	0.890911
O	2.061624	-1.126424	0.922284
H	2.622013	-1.891528	1.062596
H	-1.310143	2.143567	0.910769
H	-2.688930	-0.943581	-0.622461
O	-1.627130	2.284550	-0.017073
H	-0.569868	2.305816	-0.916152
O	-2.496055	-2.481887	0.073437
H	-2.437431	-3.167804	-0.595077
H	-2.137700	1.488651	-0.253038
H	-1.630601	-2.501989	0.512616
O	-2.785539	-0.090399	-1.112137
H	-3.692940	-0.055050	-1.420696
O	2.479457	1.775185	-0.552426
H	2.720444	0.863994	-0.748122
H	2.374232	1.780531	0.418471
O	-0.717466	1.723891	2.454292
H	-1.012094	0.816939	2.566715
H	0.251493	1.645817	2.393006
O	-0.520691	0.032672	-2.770226
H	0.040210	-0.656637	-2.386219
H	-1.383394	-0.081575	-2.327409
O	0.192087	2.217998	-1.667709
H	1.096093	2.083226	-1.230936
H	-0.036132	1.365144	-2.188500
O	2.033383	1.221169	2.135905
H	2.675125	1.337391	2.838862
H	2.068795	0.274845	1.850685

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	F3	1.394452
B1	F4	1.416468
B1	F2	1.414045
B1	O5	1.449972
O5	H6	0.958701
H7	O9	0.990579
H8	O15	0.988451
O9	H13	0.974585
H10	O26	1.073837
O11	H12	0.959599
O11	H14	0.970718
O15	H16	0.959080
O17	H18	0.962622
O17	H19	0.976597
O20	H21	0.960212
O20	H22	0.974029
O23	H25	0.976420
O23	H24	0.968100
O26	H27	1.012996
O26	H28	1.025021
O29	H30	0.958900
O29	H31	0.989006

Total SCF energy

	Value	Units
Total Energy	-1010.56037592	Eh
Nuclear Repulsion	1115.62018077	Eh
Electronic Energy	-2126.18055668	Eh
One Electron Energy	-3624.53469517	Eh
Two Electron Energy	1498.35413848	Eh
Potential Energy	-2014.95782353	Eh
Kinetic Energy	1004.39744761	Eh
Virial Ratio	2.00613595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92182	5.13603	0.21421
y	12.48779	-13.42319	-0.93539
z	-0.25849	0.88154	0.62305
μ [Debye]			2.90815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56037592	Eh
Dispersion correction	-0.01361726	Eh
Final Single Point Energy	-1010.46135511	Eh
Nuclear Repulsion	1115.62018077	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497714
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 )

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