/8H2O/8h2O-BF3/gas CONF10

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.514455	-1.168679	-0.092749
F	0.189597	-0.381841	-1.211561
F	-0.384508	-2.231989	0.003673
F	1.812673	-1.627934	-0.213037
O	0.407813	-0.358729	1.160747
H	0.701635	0.680623	1.097138
H	-0.485431	-0.375958	1.632830
H	2.995480	1.436147	-1.174968
H	-2.151198	1.876239	-0.081109
O	-1.936631	-0.090881	2.225054
H	-2.560863	-0.628298	1.716050
O	0.912168	2.016963	0.970590
H	0.023466	2.398154	0.851331
H	-2.096442	0.827274	1.948123
H	1.424668	2.148770	0.126488
O	2.222684	2.021465	-1.325877
H	1.631304	1.492279	-1.871273
O	-1.888904	2.356724	0.742872
H	-2.412335	3.159967	0.773988
O	-2.493778	0.828028	-1.356243
H	-2.912287	0.032476	-0.992897
H	-1.630484	0.521855	-1.653694
O	4.087500	0.061349	-0.856446
H	3.483181	-0.582481	-0.467004
H	4.440367	-0.369479	-1.638713
O	-3.090653	-1.601335	0.055345
H	-2.214896	-2.005398	-0.047171
H	-3.729743	-2.308905	-0.045112

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	1.382300
B1	O5	1.496210
B1	F2	1.405840
B1	F3	1.395729
O5	H6	1.081957
O5	H7	1.010467
H8	O16	0.981114
H9	O18	0.989247
O10	H11	0.968281
O10	H14	0.972234
O12	H13	0.974331
O12	H15	0.996262
O16	H17	0.962925
O18	H19	0.959243
O20	H21	0.969574
O20	H22	0.963066
O23	H24	0.965082
O23	H25	0.960245
O26	H27	0.969911
O26	H28	0.958740

Total SCF energy

	Value	Units
Total Energy	-934.26953063	Eh
Nuclear Repulsion	952.91469852	Eh
Electronic Energy	-1887.18422915	Eh
One Electron Energy	-3193.61650808	Eh
Two Electron Energy	1306.43227893	Eh
Potential Energy	-1862.87084518	Eh
Kinetic Energy	928.60131455	Eh
Virial Ratio	2.00610404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19299	5.49445	-1.69854
y	12.74205	-12.92745	-0.18539
z	1.68140	-2.54632	-0.86491
μ [Debye]			4.86771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26953063	Eh
Dispersion correction	-0.01193962	Eh
Final Single Point Energy	-934.17922164	Eh
Nuclear Repulsion	952.91469852	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.513531	-1.169745	-0.093605
F	0.187061	-0.377943	-1.209719
F	-0.388347	-2.232024	0.000038
F	1.811072	-1.631898	-0.220793
O	0.409749	-0.361371	1.160569
H	0.704384	0.679621	1.097345
H	-0.485462	-0.376634	1.631422
H	2.995960	1.438122	-1.171492
H	-2.153880	1.873287	-0.083825
O	-1.934248	-0.087511	2.223776
H	-2.558166	-0.624941	1.714794
O	0.915045	2.017129	0.969298
H	0.025553	2.396437	0.852452
H	-2.091295	0.829501	1.943289
H	1.423694	2.151337	0.124144
O	2.226878	2.025698	-1.326822
H	1.637115	1.497551	-1.871383
O	-1.888750	2.355240	0.738502
H	-2.413576	3.156947	0.773126
O	-2.497357	0.826135	-1.354148
H	-2.916490	0.031892	-0.988637
H	-1.633795	0.516694	-1.647709
O	4.084339	0.061432	-0.852686
H	3.483589	-0.586098	-0.464100
H	4.440929	-0.365934	-1.633717
O	-3.091024	-1.602346	0.057586
H	-2.215491	-2.005828	-0.048413
H	-3.732143	-2.308411	-0.042937

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	1.383248
B1	O5	1.495724
B1	F2	1.406856
B1	F3	1.396635
O5	H6	1.083730
O5	H7	1.011602
H8	O16	0.980235
H9	O18	0.989340
O10	H11	0.968074
O10	H14	0.971724
O12	H13	0.974024
O12	H15	0.995500
O16	H17	0.960888
O18	H19	0.958841
O20	H21	0.969584
O20	H22	0.963157
O23	H24	0.964984
O23	H25	0.959066
O26	H27	0.969841
O26	H28	0.958992

Total SCF energy

	Value	Units
Total Energy	-934.26959749	Eh
Nuclear Repulsion	952.90445169	Eh
Electronic Energy	-1887.17404918	Eh
One Electron Energy	-3193.58637141	Eh
Two Electron Energy	1306.41232222	Eh
Potential Energy	-1862.87392076	Eh
Kinetic Energy	928.60432327	Eh
Virial Ratio	2.00610085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.17590	5.48061	-1.69529
y	12.74323	-12.93166	-0.18843
z	1.71044	-2.56258	-0.85214
μ [Debye]			4.84655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26959749	Eh
Dispersion correction	-0.01194256	Eh
Final Single Point Energy	-934.17926501	Eh
Nuclear Repulsion	952.90445169	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.511163	-1.170415	-0.095697
F	0.183225	-0.372149	-1.208672
F	-0.396138	-2.229807	-0.003948
F	1.806780	-1.638875	-0.231374
O	0.414391	-0.365335	1.159805
H	0.710379	0.677031	1.094512
H	-0.482970	-0.376216	1.629948
H	2.997970	1.442044	-1.168438
H	-2.154439	1.869160	-0.089938
O	-1.928177	-0.082559	2.218773
H	-2.553328	-0.621435	1.713002
O	0.917644	2.015812	0.969521
H	0.028094	2.392273	0.846266
H	-2.084883	0.833216	1.934463
H	1.430511	2.153107	0.128276
O	2.233160	2.033450	-1.326202
H	1.645152	1.509595	-1.874450
O	-1.889704	2.350462	0.733552
H	-2.415165	3.151191	0.772177
O	-2.504525	0.822236	-1.349605
H	-2.925119	0.029129	-0.982948
H	-1.640988	0.508344	-1.639576
O	4.080913	0.061691	-0.843534
H	3.480738	-0.589486	-0.460552
H	4.442619	-0.359347	-1.624679
O	-3.093123	-1.603123	0.060686
H	-2.217966	-2.006911	-0.047607
H	-3.737280	-2.306875	-0.037445

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	1.384372
B1	O5	1.494592
B1	F2	1.408363
B1	F3	1.397828
O5	H6	1.085541
O5	H7	1.013119
H8	O16	0.979584
H9	O18	0.989885
O10	H11	0.967990
O10	H14	0.971614
O12	H13	0.973763
O12	H15	0.994774
O16	H17	0.959559
O18	H19	0.958524
O20	H21	0.969719
O20	H22	0.963487
O23	H24	0.964840
O23	H25	0.958275
O26	H27	0.969882
O26	H28	0.959080

Total SCF energy

	Value	Units
Total Energy	-934.26970561	Eh
Nuclear Repulsion	953.01813093	Eh
Electronic Energy	-1887.28783653	Eh
One Electron Energy	-3193.81227421	Eh
Two Electron Energy	1306.52443768	Eh
Potential Energy	-1862.87123185	Eh
Kinetic Energy	928.60152624	Eh
Virial Ratio	2.00610400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13559	5.44937	-1.68622
y	12.74475	-12.92984	-0.18509
z	1.74152	-2.58913	-0.84761
μ [Debye]			4.82006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26970561	Eh
Dispersion correction	-0.01194932	Eh
Final Single Point Energy	-934.17928484	Eh
Nuclear Repulsion	953.01813093	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.508370	-1.169851	-0.097928
F	0.180447	-0.367097	-1.208736
F	-0.403597	-2.226319	-0.007153
F	1.801835	-1.644122	-0.238793
O	0.418440	-0.368548	1.159217
H	0.715316	0.674265	1.093728
H	-0.480393	-0.375630	1.628796
H	3.001800	1.445267	-1.164334
H	-2.164381	1.861623	-0.091117
O	-1.921358	-0.077911	2.213567
H	-2.548141	-0.618955	1.711995
O	0.921058	2.012819	0.968507
H	0.031016	2.388643	0.847197
H	-2.077230	0.836839	1.923816
H	1.431391	2.153865	0.126695
O	2.241722	2.041772	-1.325527
H	1.653828	1.523118	-1.879269
O	-1.887415	2.346922	0.726971
H	-2.414910	3.145975	0.773039
O	-2.510185	0.817558	-1.347471
H	-2.932048	0.025712	-0.978836
H	-1.646570	0.500671	-1.634762
O	4.078678	0.061539	-0.834811
H	3.476110	-0.591472	-0.458822
H	4.445931	-0.354964	-1.615882
O	-3.096830	-1.603130	0.063967
H	-2.221598	-2.006589	-0.046490
H	-3.742298	-2.305906	-0.031284

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	1.384857
B1	O5	1.493515
B1	F2	1.409199
B1	F3	1.398588
O5	H6	1.086224
O5	H7	1.014128
H8	O16	0.979551
H9	O18	0.990703
O10	H11	0.968070
O10	H14	0.972121
O12	H13	0.973722
O12	H15	0.994475
O16	H17	0.959818
O18	H19	0.958571
O20	H21	0.969990
O20	H22	0.963735
O23	H24	0.964821
O23	H25	0.958343
O26	H27	0.970057
O26	H28	0.958956

Total SCF energy

	Value	Units
Total Energy	-934.26981679	Eh
Nuclear Repulsion	953.17979412	Eh
Electronic Energy	-1887.44961091	Eh
One Electron Energy	-3194.14046222	Eh
Two Electron Energy	1306.69085130	Eh
Potential Energy	-1862.86716991	Eh
Kinetic Energy	928.59735312	Eh
Virial Ratio	2.00610864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10965	5.41635	-1.69330
y	12.73682	-12.92107	-0.18425
z	1.77443	-2.61187	-0.83744
μ [Debye]			4.82440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26981679	Eh
Dispersion correction	-0.01195528	Eh
Final Single Point Energy	-934.17929238	Eh
Nuclear Repulsion	953.17979412	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.505876	-1.169306	-0.099998
F	0.178838	-0.364364	-1.209498
F	-0.409631	-2.223173	-0.009397
F	1.797380	-1.647880	-0.243342
O	0.421264	-0.370785	1.158372
H	0.718330	0.671871	1.092946
H	-0.478476	-0.375152	1.627482
H	3.005732	1.448405	-1.160330
H	-2.160926	1.858954	-0.096708
O	-1.915107	-0.075224	2.210279
H	-2.543673	-0.617826	1.712446
O	0.922522	2.009674	0.967331
H	0.032003	2.384643	0.846002
H	-2.069908	0.838996	1.916143
H	1.432827	2.153760	0.125878
O	2.249484	2.049662	-1.323772
H	1.661756	1.537158	-1.884836
O	-1.888449	2.341339	0.725235
H	-2.415848	3.140443	0.772436
O	-2.517128	0.813396	-1.345280
H	-2.937994	0.021522	-0.975065
H	-1.653787	0.496832	-1.634011
O	4.076268	0.061785	-0.827947
H	3.470812	-0.592365	-0.458377
H	4.450210	-0.352624	-1.607445
O	-3.101176	-1.602763	0.068181
H	-2.225672	-2.005250	-0.045504
H	-3.746484	-2.305748	-0.024972

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	1.384761
B1	O5	1.492746
B1	F2	1.409211
B1	F3	1.398927
O5	H6	1.086122
O5	H7	1.014700
H8	O16	0.979864
H9	O18	0.991226
O10	H11	0.968168
O10	H14	0.972768
O12	H13	0.973831
O12	H15	0.994593
O16	H17	0.960665
O18	H19	0.958616
O20	H21	0.970181
O20	H22	0.963813
O23	H24	0.964920
O23	H25	0.958741
O26	H27	0.970272
O26	H28	0.958795

Total SCF energy

	Value	Units
Total Energy	-934.26990074	Eh
Nuclear Repulsion	953.31372414	Eh
Electronic Energy	-1887.58362489	Eh
One Electron Energy	-3194.41514681	Eh
Two Electron Energy	1306.83152192	Eh
Potential Energy	-1862.86491052	Eh
Kinetic Energy	928.59500977	Eh
Virial Ratio	2.00611127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.07579	5.38946	-1.68633
y	12.73633	-12.91246	-0.17613
z	1.78663	-2.63197	-0.84534
μ [Debye]			4.81558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26990074	Eh
Dispersion correction	-0.01195941	Eh
Final Single Point Energy	-934.17930183	Eh
Nuclear Repulsion	953.31372414	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.503707	-1.169704	-0.102528
F	0.177516	-0.365000	-1.211042
F	-0.413935	-2.221390	-0.010654
F	1.793600	-1.650529	-0.246221
O	0.422755	-0.372181	1.156454
H	0.719809	0.669384	1.089721
H	-0.476938	-0.374882	1.626212
H	3.010090	1.452429	-1.158739
H	-2.163430	1.854251	-0.096718
O	-1.909724	-0.072905	2.208507
H	-2.540315	-0.617914	1.715742
O	0.922530	2.006790	0.966586
H	0.032981	2.381844	0.837717
H	-2.065442	0.840559	1.910347
H	1.441835	2.152321	0.130174
O	2.255502	2.057102	-1.320047
H	1.669397	1.552757	-1.891389
O	-1.887292	2.336698	0.724422
H	-2.416733	3.134466	0.774771
O	-2.521249	0.809580	-1.346064
H	-2.941338	0.017951	-0.974036
H	-1.659267	0.494524	-1.639968
O	4.072552	0.063131	-0.822739
H	3.463671	-0.591282	-0.458944
H	4.455335	-0.352547	-1.597789
O	-3.105793	-1.600682	0.071525
H	-2.230495	-2.003916	-0.041474
H	-3.750243	-2.304970	-0.017609

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	1.384075
B1	O5	1.492525
B1	F2	1.408102
B1	F3	1.398768
O5	H6	1.085151
O5	H7	1.014952
H8	O16	0.980333
H9	O18	0.991604
O10	H11	0.968244
O10	H14	0.973429
O12	H13	0.973946
O12	H15	0.995210
O16	H17	0.961413
O18	H19	0.958789
O20	H21	0.970338
O20	H22	0.963666
O23	H24	0.965059
O23	H25	0.959173
O26	H27	0.970316
O26	H28	0.958792

Total SCF energy

	Value	Units
Total Energy	-934.26995822	Eh
Nuclear Repulsion	953.46165163	Eh
Electronic Energy	-1887.73160985	Eh
One Electron Energy	-3194.73436436	Eh
Two Electron Energy	1307.00275451	Eh
Potential Energy	-1862.86726406	Eh
Kinetic Energy	928.59730584	Eh
Virial Ratio	2.00610884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04691	5.36854	-1.67837
y	12.74063	-12.91227	-0.17164
z	1.79754	-2.65269	-0.85515
μ [Debye]			4.80775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26995822	Eh
Dispersion correction	-0.01195947	Eh
Final Single Point Energy	-934.17931275	Eh
Nuclear Repulsion	953.46165163	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.503508	-1.170761	-0.104016
F	0.177179	-0.367091	-1.212334
F	-0.413752	-2.222529	-0.010791
F	1.793497	-1.651273	-0.247234
O	0.422490	-0.372316	1.155012
H	0.719642	0.668827	1.088007
H	-0.476396	-0.375366	1.626270
H	3.012778	1.452965	-1.158548
H	-2.162805	1.853445	-0.096838
O	-1.909313	-0.073389	2.210326
H	-2.541208	-0.617146	1.718176
O	0.923433	2.006857	0.964398
H	0.033590	2.382305	0.839935
H	-2.064401	0.840386	1.913004
H	1.439272	2.152861	0.125908
O	2.259485	2.059630	-1.318803
H	1.673308	1.558394	-1.891879
O	-1.887448	2.334655	0.724895
H	-2.417820	3.131777	0.775712
O	-2.522261	0.809037	-1.348025
H	-2.941221	0.017327	-0.975102
H	-1.660928	0.495249	-1.644833
O	4.071721	0.063165	-0.821275
H	3.459969	-0.589596	-0.459331
H	4.456429	-0.354251	-1.594167
O	-3.106817	-1.599575	0.073228
H	-2.231895	-2.003321	-0.040419
H	-3.750940	-2.304401	-0.015072

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	1.384007
B1	O5	1.493061
B1	F2	1.407389
B1	F3	1.398668
O5	H6	1.084789
O5	H7	1.014933
H8	O16	0.980395
H9	O18	0.991277
O10	H11	0.968078
O10	H14	0.973364
O12	H13	0.973793
O12	H15	0.995225
O16	H17	0.960863
O18	H19	0.958791
O20	H21	0.970260
O20	H22	0.963562
O23	H24	0.965060
O23	H25	0.958957
O26	H27	0.970265
O26	H28	0.958891

Total SCF energy

	Value	Units
Total Energy	-934.26990386	Eh
Nuclear Repulsion	953.32088095	Eh
Electronic Energy	-1887.59078481	Eh
One Electron Energy	-3194.45354454	Eh
Two Electron Energy	1306.86275973	Eh
Potential Energy	-1862.87010291	Eh
Kinetic Energy	928.60019905	Eh
Virial Ratio	2.00610565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04923	5.36693	-1.68231
y	12.75337	-12.92213	-0.16876
z	1.80587	-2.66283	-0.85697
μ [Debye]			4.81805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26990386	Eh
Dispersion correction	-0.01195407	Eh
Final Single Point Energy	-934.17932324	Eh
Nuclear Repulsion	953.32088095	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.503361	-1.172445	-0.106543
F	0.177333	-0.368115	-1.214061
F	-0.413737	-2.224606	-0.013061
F	1.793771	-1.653158	-0.249983
O	0.422185	-0.373565	1.153006
H	0.719571	0.667429	1.086589
H	-0.476298	-0.377032	1.625140
H	3.015004	1.455249	-1.155281
H	-2.163972	1.851402	-0.096721
O	-1.908193	-0.073161	2.214097
H	-2.540347	-0.616464	1.722039
O	0.924644	2.007084	0.961633
H	0.034951	2.382440	0.837616
H	-2.061552	0.840091	1.914781
H	1.441030	2.154069	0.123699
O	2.263995	2.063972	-1.318435
H	1.679859	1.565451	-1.894924
O	-1.888517	2.333080	0.724349
H	-2.420498	3.128958	0.775711
O	-2.524827	0.808593	-1.350239
H	-2.942726	0.017207	-0.975625
H	-1.663764	0.494802	-1.647590
O	4.068560	0.063169	-0.818450
H	3.456189	-0.589779	-0.457917
H	4.457118	-0.354911	-1.588770
O	-3.108079	-1.598459	0.076231
H	-2.233471	-2.002339	-0.039141
H	-3.752467	-2.303142	-0.011957

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	1.384492
B1	O5	1.493741
B1	F2	1.407067
B1	F3	1.398875
O5	H6	1.084674
O5	H7	1.014985
H8	O16	0.980397
H9	O18	0.990982
O10	H11	0.967945
O10	H14	0.973210
O12	H13	0.973564
O12	H15	0.995185
O16	H17	0.960249
O18	H19	0.958678
O20	H21	0.970189
O20	H22	0.963489
O23	H24	0.965051
O23	H25	0.958729
O26	H27	0.970242
O26	H28	0.958953

Total SCF energy

	Value	Units
Total Energy	-934.26980490	Eh
Nuclear Repulsion	953.02310660	Eh
Electronic Energy	-1887.29291150	Eh
One Electron Energy	-3193.85435720	Eh
Two Electron Energy	1306.56144570	Eh
Potential Energy	-1862.86916504	Eh
Kinetic Energy	928.59936014	Eh
Virial Ratio	2.00610645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04749	5.36780	-1.67969
y	12.76667	-12.93694	-0.17027
z	1.82647	-2.68313	-0.85666
μ [Debye]			4.81214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2698049	Eh
Dispersion correction	-0.01194628	Eh
Final Single Point Energy	-934.17933185	Eh
Nuclear Repulsion	953.0231066	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.502471	-1.174060	-0.109774
F	0.176396	-0.369100	-1.216453
F	-0.415038	-2.225879	-0.015196
F	1.792829	-1.655888	-0.253950
O	0.423115	-0.374863	1.150207
H	0.720831	0.665347	1.082737
H	-0.474147	-0.377914	1.624553
H	3.018721	1.457142	-1.154619
H	-2.165601	1.849497	-0.097846
O	-1.905226	-0.072734	2.215959
H	-2.539153	-0.616109	1.726183
O	0.926090	2.006605	0.959402
H	0.036699	2.382178	0.835351
H	-2.059434	0.840147	1.916111
H	1.443367	2.155241	0.122346
O	2.270569	2.069499	-1.317062
H	1.688015	1.577420	-1.901083
O	-1.889994	2.330296	0.723538
H	-2.423227	3.125201	0.776679
O	-2.528343	0.807351	-1.351546
H	-2.945794	0.016148	-0.976121
H	-1.668020	0.492954	-1.650411
O	4.065262	0.062714	-0.811889
H	3.450668	-0.590953	-0.456039
H	4.458739	-0.353830	-1.580530
O	-3.109592	-1.597216	0.079342
H	-2.235791	-2.002470	-0.036474
H	-3.755255	-2.300971	-0.007243

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	1.384907
B1	O5	1.494177
B1	F2	1.406778
B1	F3	1.398961
O5	H6	1.084077
O5	H7	1.014935
H8	O16	0.980357
H9	O18	0.990857
O10	H11	0.967988
O10	H14	0.973160
O12	H13	0.973376
O12	H15	0.995154
O16	H17	0.960516
O18	H19	0.958663
O20	H21	0.970161
O20	H22	0.963494
O23	H24	0.965213
O23	H25	0.958719
O26	H27	0.970140
O26	H28	0.958983

Total SCF energy

	Value	Units
Total Energy	-934.26971955	Eh
Nuclear Repulsion	952.79071084	Eh
Electronic Energy	-1887.06043040	Eh
One Electron Energy	-3193.39959649	Eh
Two Electron Energy	1306.33916609	Eh
Potential Energy	-1862.86704661	Eh
Kinetic Energy	928.59732706	Eh
Virial Ratio	2.00610856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04010	5.35999	-1.68011
y	12.78278	-12.95074	-0.16795
z	1.84781	-2.70821	-0.86040
μ [Debye]			4.81686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26971955	Eh
Dispersion correction	-0.01193777	Eh
Final Single Point Energy	-934.17933584	Eh
Nuclear Repulsion	952.79071084	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF10_orca
B	0.502471	-1.174060	-0.109774
F	0.176396	-0.369100	-1.216453
F	-0.415038	-2.225879	-0.015196
F	1.792829	-1.655888	-0.253950
O	0.423115	-0.374863	1.150207
H	0.720831	0.665347	1.082737
H	-0.474147	-0.377914	1.624553
H	3.018721	1.457142	-1.154619
H	-2.165601	1.849497	-0.097846
O	-1.905226	-0.072734	2.215959
H	-2.539153	-0.616109	1.726183
O	0.926090	2.006605	0.959402
H	0.036699	2.382178	0.835351
H	-2.059434	0.840147	1.916111
H	1.443367	2.155241	0.122346
O	2.270569	2.069499	-1.317062
H	1.688015	1.577420	-1.901083
O	-1.889994	2.330296	0.723538
H	-2.423227	3.125201	0.776679
O	-2.528343	0.807351	-1.351546
H	-2.945794	0.016148	-0.976121
H	-1.668020	0.492954	-1.650411
O	4.065262	0.062714	-0.811889
H	3.450668	-0.590953	-0.456039
H	4.458739	-0.353830	-1.580530
O	-3.109592	-1.597216	0.079342
H	-2.235791	-2.002470	-0.036474
H	-3.755255	-2.300971	-0.007243

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	1.384907
B1	O5	1.494177
B1	F2	1.406778
B1	F3	1.398961
O5	H6	1.084077
O5	H7	1.014935
H8	O16	0.980357
H9	O18	0.990857
O10	H11	0.967988
O10	H14	0.973160
O12	H13	0.973376
O12	H15	0.995154
O16	H17	0.960516
O18	H19	0.958663
O20	H21	0.970161
O20	H22	0.963494
O23	H24	0.965213
O23	H25	0.958719
O26	H27	0.970140
O26	H28	0.958983

Total SCF energy

	Value	Units
Total Energy	-934.26973168	Eh
Nuclear Repulsion	952.79071084	Eh
Electronic Energy	-1887.06044253	Eh
One Electron Energy	-3193.40031960	Eh
Two Electron Energy	1306.33987707	Eh
Potential Energy	-1862.86785063	Eh
Kinetic Energy	928.59811895	Eh
Virial Ratio	2.00610772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04010	5.36002	-1.68008
y	12.78278	-12.95086	-0.16808
z	1.84781	-2.70816	-0.86035
μ [Debye]			4.81677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26973168	Eh
Dispersion correction	-0.01193777	Eh
Final Single Point Energy	-934.17934797	Eh
Nuclear Repulsion	952.79071084	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495715
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 )
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