/8H2O/8h2O-BF3/gas CONF23

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.599290	-1.277385	-0.091779
F	1.938955	-1.424003	-0.456084
F	0.023637	-0.271211	-0.874257
F	-0.119990	-2.447394	-0.226928
O	0.569939	-0.883269	1.360080
H	0.946929	0.052522	1.538514
H	-0.364234	-0.966137	1.815960
H	0.357385	1.518375	-2.396600
H	-2.553005	-1.011077	-2.231139
O	-1.702696	-0.961351	2.363615
H	-2.123461	-1.820410	2.297437
O	1.415542	1.499007	1.619013
H	0.666961	2.005070	1.243378
H	-2.219417	-0.333887	1.775669
H	2.128058	1.577912	0.967407
O	0.711182	2.357132	-2.086906
H	1.595591	2.123969	-1.762842
O	-2.852841	-1.352121	-1.386422
H	-2.116579	-1.887931	-1.073955
O	-0.684357	2.633775	0.202663
H	-0.234470	2.594059	-0.675238
H	-0.962866	3.543369	0.326746
O	3.015495	1.183822	-0.794464
H	3.964526	1.221203	-0.931821
H	2.775806	0.243792	-0.803300
O	-2.827062	0.622847	0.636475
H	-2.154826	1.287107	0.419626
H	-2.906201	0.042960	-0.142773

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	1.398583
B1	O5	1.504687
B1	F2	1.396036
B1	F4	1.380054
O5	H6	1.024532
O5	H7	1.042772
H8	O16	0.961559
H9	O18	0.959041
O10	H14	1.003191
O10	H11	0.958856
O12	H15	0.968760
O12	H13	0.978558
O16	H17	0.970341
O18	H19	0.962710
O20	H22	0.959336
O20	H21	0.987262
O23	H24	0.959648
O23	H25	0.970147
O26	H27	0.969622
O26	H28	0.974556

Total SCF energy

	Value	Units
Total Energy	-934.26614230	Eh
Nuclear Repulsion	962.11772810	Eh
Electronic Energy	-1896.38387040	Eh
One Electron Energy	-3212.24473776	Eh
Two Electron Energy	1315.86086735	Eh
Potential Energy	-1862.88295147	Eh
Kinetic Energy	928.61680917	Eh
Virial Ratio	2.00608360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.22905	6.03226	0.80321
y	14.47552	-13.43599	1.03952
z	1.86218	-2.84318	-0.98100
μ [Debye]			4.16740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2661423	Eh
Dispersion correction	-0.01195893	Eh
Final Single Point Energy	-934.17913083	Eh
Nuclear Repulsion	962.1177281	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.598185	-1.278009	-0.090999
F	1.937549	-1.425058	-0.459545
F	0.021119	-0.272232	-0.872985
F	-0.121754	-2.448015	-0.225931
O	0.571198	-0.883993	1.360282
H	0.948169	0.052486	1.538485
H	-0.363374	-0.966533	1.816278
H	0.358695	1.522451	-2.395923
H	-2.551194	-1.011492	-2.231062
O	-1.702459	-0.959399	2.363592
H	-2.123124	-1.820137	2.302782
O	1.413449	1.498798	1.621009
H	0.664709	2.004756	1.245179
H	-2.221985	-0.336030	1.772877
H	2.125955	1.578859	0.969479
O	0.713295	2.359995	-2.085820
H	1.595273	2.123317	-1.758214
O	-2.849886	-1.352572	-1.386068
H	-2.113052	-1.888542	-1.074609
O	-0.682842	2.635394	0.201477
H	-0.233440	2.595485	-0.676604
H	-0.962842	3.544405	0.325606
O	3.013373	1.180979	-0.796443
H	3.961230	1.222782	-0.937327
H	2.777128	0.240562	-0.804244
O	-2.826250	0.623759	0.635794
H	-2.153074	1.286131	0.417231
H	-2.906745	0.042590	-0.142197

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	1.398605
B1	O5	1.504059
B1	F2	1.396906
B1	F4	1.380374
O5	H6	1.025113
O5	H7	1.043154
H8	O16	0.960929
H9	O18	0.958941
O10	H14	1.003713
O10	H11	0.959962
O12	H15	0.968796
O12	H13	0.978700
O16	H17	0.970169
O18	H19	0.962910
O20	H22	0.959223
O20	H21	0.987209
O23	H24	0.959181
O23	H25	0.969668
O26	H27	0.969367
O26	H28	0.974426

Total SCF energy

	Value	Units
Total Energy	-934.26616939	Eh
Nuclear Repulsion	962.15747016	Eh
Electronic Energy	-1896.42363954	Eh
One Electron Energy	-3212.32929364	Eh
Two Electron Energy	1315.90565410	Eh
Potential Energy	-1862.88169555	Eh
Kinetic Energy	928.61552616	Eh
Virial Ratio	2.00608502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.21853	6.02039	0.80187
y	14.47915	-13.44052	1.03863
z	1.86426	-2.83979	-0.97553
μ [Debye]			4.15598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26616939	Eh
Dispersion correction	-0.01195932	Eh
Final Single Point Energy	-934.17915505	Eh
Nuclear Repulsion	962.15747016	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.595415	-1.278752	-0.089093
F	1.934423	-1.426531	-0.465573
F	0.015515	-0.273229	-0.869529
F	-0.125099	-2.449409	-0.223090
O	0.573706	-0.885891	1.360853
H	0.948374	0.052936	1.539259
H	-0.361689	-0.968649	1.816661
H	0.361540	1.531979	-2.397252
H	-2.545543	-1.012524	-2.230510
O	-1.700509	-0.956690	2.364462
H	-2.126785	-1.816286	2.306360
O	1.407528	1.497662	1.625396
H	0.659459	2.004195	1.247967
H	-2.218875	-0.330751	1.773615
H	2.121264	1.580274	0.975683
O	0.718991	2.365114	-2.080661
H	1.597292	2.118728	-1.750019
O	-2.844631	-1.357282	-1.387285
H	-2.104800	-1.888887	-1.074495
O	-0.681072	2.638474	0.199144
H	-0.227074	2.602064	-0.676803
H	-0.963873	3.546104	0.325816
O	3.008122	1.175483	-0.799994
H	3.953214	1.224646	-0.952978
H	2.775636	0.234670	-0.809508
O	-2.825999	0.620428	0.633113
H	-2.154391	1.284212	0.415107
H	-2.902805	0.038635	-0.144493

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	1.398728
B1	O5	1.502383
B1	F2	1.398756
B1	F4	1.381135
O5	H6	1.026451
O5	H7	1.043826
H8	O16	0.960268
H9	O18	0.958822
O10	H14	1.004790
O10	H11	0.961245
O12	H15	0.968695
O12	H13	0.979099
O16	H17	0.970280
O18	H19	0.963219
O20	H22	0.959070
O20	H21	0.987281
O23	H24	0.958655
O23	H25	0.969159
O26	H27	0.969120
O26	H28	0.974194

Total SCF energy

	Value	Units
Total Energy	-934.26623912	Eh
Nuclear Repulsion	962.33351926	Eh
Electronic Energy	-1896.59975838	Eh
One Electron Energy	-3212.68623812	Eh
Two Electron Energy	1316.08647974	Eh
Potential Energy	-1862.87674691	Eh
Kinetic Energy	928.61050779	Eh
Virial Ratio	2.00609053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.18883	5.99569	0.80686
y	14.50167	-13.44353	1.05814
z	1.85719	-2.82813	-0.97094
μ [Debye]			4.18696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26623912	Eh
Dispersion correction	-0.01196362	Eh
Final Single Point Energy	-934.17917515	Eh
Nuclear Repulsion	962.33351926	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.594237	-1.278447	-0.088508
F	1.933032	-1.426457	-0.466480
F	0.013751	-0.272693	-0.868262
F	-0.126086	-2.449498	-0.221758
O	0.574088	-0.886171	1.361076
H	0.947471	0.053472	1.539581
H	-0.361392	-0.968880	1.817010
H	0.361277	1.537464	-2.399428
H	-2.542334	-1.013647	-2.230835
O	-1.699779	-0.955141	2.364495
H	-2.125811	-1.814471	2.309213
O	1.405279	1.496949	1.626813
H	0.658069	2.004016	1.248177
H	-2.218405	-0.331703	1.771294
H	2.120279	1.579946	0.978735
O	0.722103	2.367408	-2.077069
H	1.599214	2.115125	-1.746630
O	-2.842452	-1.358249	-1.387857
H	-2.103169	-1.890126	-1.074402
O	-0.679995	2.640300	0.200402
H	-0.227315	2.601930	-0.676450
H	-0.963001	3.548048	0.325812
O	3.005889	1.174373	-0.802017
H	3.950171	1.224014	-0.960646
H	2.772980	0.233373	-0.809668
O	-2.825010	0.619977	0.631958
H	-2.153301	1.283136	0.412313
H	-2.902441	0.036666	-0.144685

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	1.398757
B1	O5	1.501859
B1	F2	1.398979
B1	F4	1.381297
O5	H6	1.026746
O5	H7	1.043954
H8	O16	0.960686
H9	O18	0.958871
O10	H14	1.004756
O10	H11	0.960733
O12	H15	0.968565
O12	H13	0.979186
O16	H17	0.970649
O18	H19	0.963165
O20	H22	0.959076
O20	H21	0.987553
O23	H24	0.958799
O23	H25	0.969426
O26	H27	0.969132
O26	H28	0.974383

Total SCF energy

	Value	Units
Total Energy	-934.26630206	Eh
Nuclear Repulsion	962.50310340	Eh
Electronic Energy	-1896.76940545	Eh
One Electron Energy	-3213.02923577	Eh
Two Electron Energy	1316.25983031	Eh
Potential Energy	-1862.87730307	Eh
Kinetic Energy	928.61100102	Eh
Virial Ratio	2.00609006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.18134	5.98569	0.80435
y	14.49575	-13.44142	1.05433
z	1.84626	-2.82299	-0.97674
μ [Debye]			4.18634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26630206	Eh
Dispersion correction	-0.011968	Eh
Final Single Point Energy	-934.17918544	Eh
Nuclear Repulsion	962.5031034	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.591887	-1.277325	-0.087181
F	1.929832	-1.425268	-0.467338
F	0.010331	-0.271136	-0.865457
F	-0.127659	-2.449114	-0.218939
O	0.574565	-0.885970	1.362036
H	0.945659	0.055103	1.540171
H	-0.360511	-0.968086	1.819217
H	0.360147	1.548818	-2.406328
H	-2.534437	-1.016793	-2.231649
O	-1.698266	-0.952230	2.364390
H	-2.123260	-1.810712	2.313705
O	1.399856	1.496225	1.629042
H	0.654100	2.004035	1.247884
H	-2.216797	-0.333075	1.767338
H	2.118420	1.581180	0.985627
O	0.729196	2.371139	-2.071268
H	1.602262	2.105845	-1.736880
O	-2.838685	-1.361011	-1.389813
H	-2.102027	-1.894840	-1.074141
O	-0.679047	2.641742	0.201942
H	-0.219621	2.606823	-0.672293
H	-0.960326	3.549800	0.330093
O	2.999824	1.172544	-0.807929
H	3.942482	1.220459	-0.979004
H	2.764740	0.231212	-0.808989
O	-2.822934	0.617350	0.628305
H	-2.152379	1.281484	0.407520
H	-2.899977	0.032505	-0.147822

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	1.398691
B1	O5	1.501229
B1	F2	1.398751
B1	F4	1.381375
O5	H6	1.027162
O5	H7	1.044090
H8	O16	0.961600
H9	O18	0.959031
O10	H14	1.004340
O10	H11	0.959260
O12	H15	0.968264
O12	H13	0.979441
O16	H17	0.971823
O18	H19	0.962958
O20	H22	0.959224
O20	H21	0.988220
O23	H24	0.959253
O23	H25	0.970243
O26	H27	0.969260
O26	H28	0.974860

Total SCF energy

	Value	Units
Total Energy	-934.26645094	Eh
Nuclear Repulsion	962.96828863	Eh
Electronic Energy	-1897.23473957	Eh
One Electron Energy	-3213.96737709	Eh
Two Electron Energy	1316.73263752	Eh
Potential Energy	-1862.87760784	Eh
Kinetic Energy	928.61115690	Eh
Virial Ratio	2.00609006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16038	5.96610	0.80571
y	14.48373	-13.43398	1.04975
z	1.83168	-2.80856	-0.97688
μ [Debye]			4.18080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26645094	Eh
Dispersion correction	-0.01197929	Eh
Final Single Point Energy	-934.17919343	Eh
Nuclear Repulsion	962.96828863	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.591636	-1.277032	-0.086621
F	1.929333	-1.424307	-0.467260
F	0.009501	-0.271093	-0.864593
F	-0.127298	-2.449153	-0.218286
O	0.574680	-0.885765	1.362726
H	0.945234	0.055665	1.540634
H	-0.360406	-0.967809	1.820013
H	0.359549	1.555731	-2.409411
H	-2.530951	-1.017864	-2.231855
O	-1.697896	-0.951318	2.364830
H	-2.123581	-1.809546	2.314692
O	1.398625	1.496541	1.630433
H	0.652638	2.003885	1.248830
H	-2.215523	-0.331565	1.767694
H	2.118289	1.583168	0.988648
O	0.732524	2.373663	-2.068155
H	1.603986	2.102001	-1.734019
O	-2.838446	-1.362778	-1.391466
H	-2.102932	-1.896893	-1.073553
O	-0.677104	2.641928	0.203566
H	-0.220665	2.605132	-0.672206
H	-0.957701	3.550328	0.330928
O	2.997257	1.171657	-0.808817
H	3.938807	1.218104	-0.986729
H	2.760795	0.230610	-0.809988
O	-2.822454	0.615589	0.626133
H	-2.152510	1.280755	0.406510
H	-2.898000	0.031061	-0.150411

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	1.398583
B1	O5	1.501327
B1	F2	1.398574
B1	F4	1.381329
O5	H6	1.027255
O5	H7	1.044140
H8	O16	0.961550
H9	O18	0.959048
O10	H14	1.004292
O10	H11	0.959311
O12	H15	0.968147
O12	H13	0.979549
O16	H17	0.972056
O18	H19	0.962979
O20	H22	0.959243
O20	H21	0.988265
O23	H24	0.959336
O23	H25	0.970302
O26	H27	0.969281
O26	H28	0.974885

Total SCF energy

	Value	Units
Total Energy	-934.26648547	Eh
Nuclear Repulsion	963.07928940	Eh
Electronic Energy	-1897.34577487	Eh
One Electron Energy	-3214.19074565	Eh
Two Electron Energy	1316.84497078	Eh
Potential Energy	-1862.87860508	Eh
Kinetic Energy	928.61211961	Eh
Virial Ratio	2.00608905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16173	5.96309	0.80137
y	14.48079	-13.43232	1.04848
z	1.82147	-2.80425	-0.98277
μ [Debye]			4.18227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26648547	Eh
Dispersion correction	-0.01198198	Eh
Final Single Point Energy	-934.1792	Eh
Nuclear Repulsion	963.0792894	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.592168	-1.276917	-0.086461
F	1.930050	-1.423123	-0.466225
F	0.009571	-0.271797	-0.864890
F	-0.126074	-2.449208	-0.218578
O	0.574127	-0.885103	1.363460
H	0.945659	0.055782	1.541230
H	-0.361247	-0.967172	1.820094
H	0.360313	1.559686	-2.412114
H	-2.528480	-1.018977	-2.232633
O	-1.698758	-0.950925	2.365981
H	-2.124353	-1.810244	2.316392
O	1.399274	1.498242	1.631683
H	0.652918	2.004458	1.248961
H	-2.216306	-0.330893	1.768831
H	2.119643	1.585310	0.990883
O	0.732946	2.375196	-2.067793
H	1.604072	2.102438	-1.735101
O	-2.839436	-1.363565	-1.393496
H	-2.105618	-1.898777	-1.073148
O	-0.675876	2.640392	0.204415
H	-0.219404	2.604374	-0.671120
H	-0.954808	3.549103	0.332867
O	2.995141	1.171197	-0.810098
H	3.935976	1.215834	-0.989738
H	2.758381	0.230530	-0.809893
O	-2.822847	0.614950	0.624492
H	-2.151962	1.279392	0.406191
H	-2.897673	0.030505	-0.151913

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	1.398441
B1	O5	1.502037
B1	F2	1.398401
B1	F4	1.381156
O5	H6	1.027085
O5	H7	1.044114
H8	O16	0.960452
H9	O18	0.958950
O10	H14	1.004432
O10	H11	0.960218
O12	H15	0.968058
O12	H13	0.979683
O16	H17	0.971566
O18	H19	0.963101
O20	H22	0.959197
O20	H21	0.988041
O23	H24	0.958871
O23	H25	0.970005
O26	H27	0.969136
O26	H28	0.974669

Total SCF energy

	Value	Units
Total Energy	-934.26645184	Eh
Nuclear Repulsion	963.00637775	Eh
Electronic Energy	-1897.27282959	Eh
One Electron Energy	-3214.04282739	Eh
Two Electron Energy	1316.76999780	Eh
Potential Energy	-1862.88069421	Eh
Kinetic Energy	928.61424237	Eh
Virial Ratio	2.00608671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16407	5.96631	0.80224
y	14.47781	-13.43319	1.04462
z	1.82091	-2.80354	-0.98263
μ [Debye]			4.17689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26645184	Eh
Dispersion correction	-0.0119795	Eh
Final Single Point Energy	-934.17920682	Eh
Nuclear Repulsion	963.00637775	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.591118	-1.276389	-0.085333
F	1.929153	-1.421944	-0.465720
F	0.007464	-0.272080	-0.863736
F	-0.126310	-2.449233	-0.216697
O	0.573793	-0.884289	1.364794
H	0.945700	0.056405	1.542595
H	-0.361589	-0.965962	1.821558
H	0.359628	1.570805	-2.419894
H	-2.522563	-1.020891	-2.233351
O	-1.699538	-0.949614	2.367059
H	-2.124573	-1.809631	2.320271
O	1.398291	1.499555	1.634687
H	0.651996	2.004870	1.250017
H	-2.217661	-0.331620	1.768120
H	2.120016	1.587888	0.995864
O	0.736536	2.380163	-2.065421
H	1.604391	2.098069	-1.730747
O	-2.837833	-1.366286	-1.396142
H	-2.105873	-1.902650	-1.073411
O	-0.673307	2.639714	0.205573
H	-0.215375	2.605303	-0.669341
H	-0.951697	3.548360	0.335547
O	2.991928	1.169258	-0.812725
H	3.931031	1.212376	-1.002470
H	2.753699	0.228966	-0.810152
O	-2.822494	0.613163	0.621848
H	-2.151776	1.277780	0.403969
H	-2.896731	0.028582	-0.154422

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	1.398285
B1	O5	1.502302
B1	F2	1.398649
B1	F4	1.381131
O5	H6	1.027051
O5	H7	1.044147
H8	O16	0.960610
H9	O18	0.958964
O10	H14	1.004538
O10	H11	0.960455
O12	H15	0.967876
O12	H13	0.979934
O16	H17	0.971986
O18	H19	0.963124
O20	H22	0.959183
O20	H21	0.988109
O23	H24	0.959050
O23	H25	0.970004
O26	H27	0.969046
O26	H28	0.974598

Total SCF energy

	Value	Units
Total Energy	-934.26644009	Eh
Nuclear Repulsion	963.02046389	Eh
Electronic Energy	-1897.28690397	Eh
One Electron Energy	-3214.07499067	Eh
Two Electron Energy	1316.78808670	Eh
Potential Energy	-1862.87844765	Eh
Kinetic Energy	928.61200757	Eh
Virial Ratio	2.00608912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15737	5.95639	0.79902
y	14.47190	-13.43160	1.04030
z	1.80657	-2.79400	-0.98743
μ [Debye]			4.17326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26644009	Eh
Dispersion correction	-0.01197878	Eh
Final Single Point Energy	-934.17921098	Eh
Nuclear Repulsion	963.02046389	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF23_orca
B	0.591118	-1.276389	-0.085333
F	1.929153	-1.421944	-0.465720
F	0.007464	-0.272080	-0.863736
F	-0.126310	-2.449233	-0.216697
O	0.573793	-0.884289	1.364794
H	0.945700	0.056405	1.542595
H	-0.361589	-0.965962	1.821558
H	0.359628	1.570805	-2.419894
H	-2.522563	-1.020891	-2.233351
O	-1.699538	-0.949614	2.367059
H	-2.124573	-1.809631	2.320271
O	1.398291	1.499555	1.634687
H	0.651996	2.004870	1.250017
H	-2.217661	-0.331620	1.768120
H	2.120016	1.587888	0.995864
O	0.736536	2.380163	-2.065421
H	1.604391	2.098069	-1.730747
O	-2.837833	-1.366286	-1.396142
H	-2.105873	-1.902650	-1.073411
O	-0.673307	2.639714	0.205573
H	-0.215375	2.605303	-0.669341
H	-0.951697	3.548360	0.335547
O	2.991928	1.169258	-0.812725
H	3.931031	1.212376	-1.002470
H	2.753699	0.228966	-0.810152
O	-2.822494	0.613163	0.621848
H	-2.151776	1.277780	0.403969
H	-2.896731	0.028582	-0.154422

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	1.398285
B1	O5	1.502302
B1	F2	1.398649
B1	F4	1.381131
O5	H6	1.027051
O5	H7	1.044147
H8	O16	0.960610
H9	O18	0.958964
O10	H14	1.004538
O10	H11	0.960455
O12	H15	0.967876
O12	H13	0.979934
O16	H17	0.971986
O18	H19	0.963124
O20	H22	0.959183
O20	H21	0.988109
O23	H24	0.959050
O23	H25	0.970004
O26	H27	0.969046
O26	H28	0.974598

Total SCF energy

	Value	Units
Total Energy	-934.26645563	Eh
Nuclear Repulsion	963.02046389	Eh
Electronic Energy	-1897.28691951	Eh
One Electron Energy	-3214.07590609	Eh
Two Electron Energy	1316.78898657	Eh
Potential Energy	-1862.87944822	Eh
Kinetic Energy	928.61299260	Eh
Virial Ratio	2.00608807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15737	5.95639	0.79902
y	14.47190	-13.43175	1.04015
z	1.80657	-2.79406	-0.98749
μ [Debye]			4.17310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26645563	Eh
Dispersion correction	-0.01197878	Eh
Final Single Point Energy	-934.17922652	Eh
Nuclear Repulsion	963.02046389	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495763
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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