/7H2O/7H2O-BF3/gas CONF2

Title:	/7H2O/7H2O-BF3/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496531
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF2_orca
O	0.333242	1.897873	1.468069
H	1.132824	1.252687	1.597065
H	0.443203	2.294980	0.533730
H	2.678802	0.434809	0.695420
O	1.434290	-1.451102	-1.814595
H	1.437676	-1.939749	-0.977419
O	-1.627307	0.413903	1.256284
H	-0.529247	1.306000	1.427043
H	0.514315	-1.185390	-1.925118
H	-2.430071	0.583401	1.753085
O	2.254139	0.270869	1.555223
H	1.880776	-0.629862	1.484602
O	1.055961	-2.169167	0.960792
H	1.161748	-2.979812	1.463651
H	0.092220	-2.039749	0.839371
O	0.637672	2.597521	-0.974543
H	1.421686	2.059074	-1.205074
H	-0.106407	2.156823	-1.398468
O	2.699803	0.776190	-1.207451
H	2.272784	-0.066595	-1.516878
H	3.501393	0.891872	-1.721526
B	-1.882047	-0.407576	0.061789
F	-1.478178	-1.749210	0.322490
F	-3.210219	-0.379465	-0.278949
F	-1.067631	0.068912	-0.985734

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.046845
O1	H3	1.021163
O1	H2	1.035488
H4	O11	0.972870
O5	H6	0.969356
O5	H9	0.963936
O7	H10	0.959151
O7	B22	1.471917
O11	H12	0.977601
O13	H14	0.959793
O13	H15	0.979943
O16	H17	0.978646
O16	H18	0.963110
O19	H21	0.959272
O19	H20	0.994171
B22	F23	1.425152
B22	F25	1.409829
B22	F24	1.371471

Total SCF energy

	Value	Units
Total Energy	-857.98897478	Eh
Nuclear Repulsion	823.38765406	Eh
Electronic Energy	-1681.37662884	Eh
One Electron Energy	-2830.02780757	Eh
Two Electron Energy	1148.65117873	Eh
Potential Energy	-1710.76604766	Eh
Kinetic Energy	852.77707289	Eh
Virial Ratio	2.00611168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87147	-18.25816	1.61331
y	4.45787	-4.79430	-0.33644
z	1.64286	-1.35845	0.28442
μ [Debye]			4.25084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98897478	Eh
Dispersion correction	-0.01051812	Eh
Final Single Point Energy	-857.90621234	Eh
Nuclear Repulsion	823.38765406	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF2_orca
O	0.331132	1.898448	1.468012
H	1.132127	1.254661	1.596576
H	0.438922	2.295232	0.533150
H	2.678643	0.434377	0.693484
O	1.435026	-1.450219	-1.812068
H	1.436839	-1.936967	-0.973812
O	-1.629879	0.413749	1.257531
H	-0.530374	1.305550	1.428403
H	0.514760	-1.186413	-1.925038
H	-2.432538	0.583241	1.754606
O	2.253878	0.271538	1.553417
H	1.879642	-0.628774	1.483216
O	1.055901	-2.167605	0.958439
H	1.164233	-2.979316	1.458057
H	0.092159	-2.040106	0.838453
O	0.641571	2.596425	-0.973606
H	1.425653	2.058210	-1.204543
H	-0.101955	2.154485	-1.397780
O	2.701267	0.775477	-1.208223
H	2.271594	-0.066787	-1.516912
H	3.502619	0.889080	-1.722903
B	-1.883421	-0.408008	0.062911
F	-1.477183	-1.748902	0.323761
F	-3.210883	-0.381873	-0.279005
F	-1.068309	0.071732	-0.983259

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.046561
O1	H3	1.021285
O1	H2	1.035656
H4	O11	0.972845
O5	H6	0.969330
O5	H9	0.963974
O7	H10	0.959204
O7	B22	1.471966
O11	H12	0.977519
O13	H14	0.959286
O13	H15	0.979516
O16	H17	0.978668
O16	H18	0.963362
O19	H21	0.959149
O19	H20	0.994644
B22	F23	1.425156
B22	F25	1.410330
B22	F24	1.371038

Total SCF energy

	Value	Units
Total Energy	-857.98903872	Eh
Nuclear Repulsion	823.48342633	Eh
Electronic Energy	-1681.47246505	Eh
One Electron Energy	-2830.21927747	Eh
Two Electron Energy	1148.74681242	Eh
Potential Energy	-1710.76727647	Eh
Kinetic Energy	852.77823775	Eh
Virial Ratio	2.00611038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87359	-18.26446	1.60913
y	4.45393	-4.79723	-0.34331
z	1.63068	-1.34929	0.28139
μ [Debye]			4.24286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98903872	Eh
Dispersion correction	-0.0105216	Eh
Final Single Point Energy	-857.90621776	Eh
Nuclear Repulsion	823.48342633	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF2_orca
O	0.324506	1.899934	1.468094
H	1.123989	1.254871	1.598934
H	0.437655	2.295677	0.532701
H	2.675689	0.438632	0.686935
O	1.435158	-1.446705	-1.803287
H	1.432665	-1.924733	-0.959464
O	-1.639420	0.413787	1.262180
H	-0.537779	1.310372	1.426529
H	0.514647	-1.186384	-1.922792
H	-2.441457	0.582467	1.760707
O	2.252883	0.274705	1.547724
H	1.878974	-0.625399	1.476502
O	1.057153	-2.163155	0.947347
H	1.172913	-2.978839	1.436969
H	0.092840	-2.037444	0.835674
O	0.651314	2.591634	-0.970883
H	1.439267	2.056627	-1.198112
H	-0.086774	2.141414	-1.397215
O	2.704695	0.772685	-1.213327
H	2.271731	-0.072292	-1.514973
H	3.507274	0.878982	-1.727317
B	-1.888070	-0.409265	0.067186
F	-1.472745	-1.747590	0.327674
F	-3.213217	-0.392604	-0.278238
F	-1.072477	0.079867	-0.976646

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.045393
O1	H3	1.021947
O1	H2	1.035567
H4	O11	0.972931
O5	H6	0.969822
O5	H9	0.964048
O7	H10	0.959294
O7	B22	1.472159
O11	H12	0.977276
O13	H14	0.958369
O13	H15	0.978863
O16	H17	0.979150
O16	H18	0.963966
O19	H21	0.958967
O19	H20	0.996210
B22	F23	1.425294
B22	F25	1.412100
B22	F24	1.369529

Total SCF energy

	Value	Units
Total Energy	-857.98932768	Eh
Nuclear Repulsion	823.84916600	Eh
Electronic Energy	-1681.83849368	Eh
One Electron Energy	-2830.94263004	Eh
Two Electron Energy	1149.10413637	Eh
Potential Energy	-1710.76978612	Eh
Kinetic Energy	852.78045844	Eh
Virial Ratio	2.00610810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.89381	-18.28827	1.60554
y	4.45174	-4.81009	-0.35835
z	1.59961	-1.31491	0.28470
μ [Debye]			4.24353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98932768	Eh
Dispersion correction	-0.01053701	Eh
Final Single Point Energy	-857.90624343	Eh
Nuclear Repulsion	823.849166	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF2_orca
O	0.323713	1.900418	1.467943
H	1.124273	1.257366	1.598589
H	0.436844	2.294694	0.531635
H	2.675427	0.440851	0.687855
O	1.434723	-1.446099	-1.800980
H	1.430352	-1.922339	-0.955708
O	-1.641061	0.414466	1.262460
H	-0.537576	1.309590	1.428801
H	0.514730	-1.185096	-1.922897
H	-2.442978	0.582631	1.761237
O	2.252129	0.275949	1.548313
H	1.879481	-0.624593	1.476420
O	1.057698	-2.162267	0.945440
H	1.175315	-2.980462	1.431371
H	0.092627	-2.037025	0.834894
O	0.653353	2.589835	-0.970694
H	1.441436	2.054370	-1.197192
H	-0.084391	2.140072	-1.397650
O	2.706528	0.770706	-1.212174
H	2.268910	-0.070670	-1.517578
H	3.508348	0.876419	-1.727629
B	-1.888621	-0.408917	0.067677
F	-1.471665	-1.746915	0.328057
F	-3.213771	-0.395195	-0.277707
F	-1.074410	0.079456	-0.977565

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.045193
O1	H3	1.022216
O1	H2	1.035123
H4	O11	0.973017
O5	H6	0.970210
O5	H9	0.964040
O7	H10	0.959233
O7	B22	1.471989
O11	H12	0.977247
O13	H14	0.958856
O13	H15	0.979422
O16	H17	0.979336
O16	H18	0.963766
O19	H21	0.959054
O19	H20	0.996341
B22	F23	1.425443
B22	F25	1.412083
B22	F24	1.369489

Total SCF energy

	Value	Units
Total Energy	-857.98938064	Eh
Nuclear Repulsion	823.91013950	Eh
Electronic Energy	-1681.89952014	Eh
One Electron Energy	-2831.06511683	Eh
Two Electron Energy	1149.16559669	Eh
Potential Energy	-1710.76802064	Eh
Kinetic Energy	852.77864000	Eh
Virial Ratio	2.00611031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.89757	-18.29296	1.60461
y	4.45721	-4.81152	-0.35431
z	1.59445	-1.31288	0.28156
μ [Debye]			4.23772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98938064	Eh
Dispersion correction	-0.01053923	Eh
Final Single Point Energy	-857.90625204	Eh
Nuclear Repulsion	823.9101395	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF2_orca
O	0.323908	1.901045	1.467494
H	1.124928	1.259737	1.597828
H	0.437324	2.292921	0.529737
H	2.676402	0.442615	0.689916
O	1.430628	-1.444078	-1.799549
H	1.425010	-1.919332	-0.953015
O	-1.641876	0.416115	1.261098
H	-0.536709	1.309376	1.431693
H	0.511734	-1.180483	-1.923022
H	-2.443893	0.583230	1.759818
O	2.251973	0.278437	1.550118
H	1.881694	-0.623208	1.479545
O	1.058975	-2.161443	0.943474
H	1.178490	-2.984129	1.423224
H	0.092501	-2.036587	0.833935
O	0.654397	2.587102	-0.971042
H	1.441507	2.050680	-1.199104
H	-0.084894	2.141338	-1.398401
O	2.706850	0.769892	-1.211530
H	2.273387	-0.074554	-1.513723
H	3.509775	0.875590	-1.725615
B	-1.888547	-0.408550	0.067770
F	-1.469543	-1.746222	0.328986
F	-3.214694	-0.398624	-0.275738
F	-1.077912	0.076383	-0.980946

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.044995
O1	H3	1.022653
O1	H2	1.034358
H4	O11	0.973161
O5	H6	0.970834
O5	H9	0.963895
O7	H10	0.959104
O7	B22	1.471377
O11	H12	0.977267
O13	H14	0.959821
O13	H15	0.980643
O16	H17	0.979440
O16	H18	0.963272
O19	H21	0.959241
O19	H20	0.996142
B22	F23	1.425891
B22	F25	1.411416
B22	F24	1.369950

Total SCF energy

	Value	Units
Total Energy	-857.98942832	Eh
Nuclear Repulsion	823.98947455	Eh
Electronic Energy	-1681.97890288	Eh
One Electron Energy	-2831.22938758	Eh
Two Electron Energy	1149.25048471	Eh
Potential Energy	-1710.76652076	Eh
Kinetic Energy	852.77709243	Eh
Virial Ratio	2.00611219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.90751	-18.29518	1.61233
y	4.46568	-4.81461	-0.34893
z	1.59602	-1.31248	0.28354
μ [Debye]			4.25457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98942832	Eh
Dispersion correction	-0.01054031	Eh
Final Single Point Energy	-857.90625541	Eh
Nuclear Repulsion	823.98947455	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF2_orca
O	0.324125	1.901384	1.466982
H	1.122600	1.257245	1.599142
H	0.441134	2.292915	0.529244
H	2.677556	0.442910	0.691469
O	1.429861	-1.443264	-1.798780
H	1.422979	-1.917205	-0.951507
O	-1.642283	0.416977	1.259930
H	-0.538355	1.313002	1.428349
H	0.511309	-1.179209	-1.923941
H	-2.444366	0.583484	1.758767
O	2.252935	0.279272	1.551615
H	1.883133	-0.622524	1.481534
O	1.059855	-2.161590	0.941631
H	1.178897	-2.985435	1.418963
H	0.093292	-2.035326	0.833652
O	0.655177	2.585459	-0.971237
H	1.442354	2.048834	-1.198833
H	-0.084542	2.140890	-1.399258
O	2.708416	0.769067	-1.209486
H	2.270716	-0.072195	-1.514675
H	3.510462	0.874230	-1.725016
B	-1.889164	-0.409431	0.068303
F	-1.467419	-1.746416	0.330768
F	-3.216196	-0.401712	-0.272964
F	-1.081060	0.075896	-0.981685

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.044776
O1	H3	1.022908
O1	H2	1.034381
H4	O11	0.973104
O5	H6	0.970844
O5	H9	0.963913
O7	H10	0.959114
O7	B22	1.471012
O11	H12	0.977190
O13	H14	0.959551
O13	H15	0.980738
O16	H17	0.979497
O16	H18	0.963342
O19	H21	0.959223
O19	H20	0.996215
B22	F23	1.426284
B22	F25	1.411045
B22	F24	1.370232

Total SCF energy

	Value	Units
Total Energy	-857.98944991	Eh
Nuclear Repulsion	823.97825232	Eh
Electronic Energy	-1681.96770222	Eh
One Electron Energy	-2831.20298653	Eh
Two Electron Energy	1149.23528430	Eh
Potential Energy	-1710.76677618	Eh
Kinetic Energy	852.77732627	Eh
Virial Ratio	2.00611194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.91043	-18.30052	1.60991
y	4.47764	-4.82020	-0.34257
z	1.58332	-1.30636	0.27696
μ [Debye]			4.24249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98944991	Eh
Dispersion correction	-0.01054059	Eh
Final Single Point Energy	-857.90625944	Eh
Nuclear Repulsion	823.97825232	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF2_orca
O	0.324125	1.901384	1.466982
H	1.122600	1.257245	1.599142
H	0.441134	2.292915	0.529244
H	2.677556	0.442910	0.691469
O	1.429861	-1.443264	-1.798780
H	1.422979	-1.917205	-0.951507
O	-1.642283	0.416977	1.259930
H	-0.538355	1.313002	1.428349
H	0.511309	-1.179209	-1.923941
H	-2.444366	0.583484	1.758767
O	2.252935	0.279272	1.551615
H	1.883133	-0.622524	1.481534
O	1.059855	-2.161590	0.941631
H	1.178897	-2.985435	1.418963
H	0.093292	-2.035326	0.833652
O	0.655177	2.585459	-0.971237
H	1.442354	2.048834	-1.198833
H	-0.084542	2.140890	-1.399258
O	2.708416	0.769067	-1.209486
H	2.270716	-0.072195	-1.514675
H	3.510462	0.874230	-1.725016
B	-1.889164	-0.409431	0.068303
F	-1.467419	-1.746416	0.330768
F	-3.216196	-0.401712	-0.272964
F	-1.081060	0.075896	-0.981685

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.044776
O1	H3	1.022908
O1	H2	1.034381
H4	O11	0.973104
O5	H6	0.970844
O5	H9	0.963913
O7	H10	0.959114
O7	B22	1.471012
O11	H12	0.977190
O13	H14	0.959551
O13	H15	0.980738
O16	H17	0.979497
O16	H18	0.963342
O19	H21	0.959223
O19	H20	0.996215
B22	F23	1.426284
B22	F25	1.411045
B22	F24	1.370232

Total SCF energy

	Value	Units
Total Energy	-857.98944818	Eh
Nuclear Repulsion	823.97825232	Eh
Electronic Energy	-1681.96770050	Eh
One Electron Energy	-2831.20298990	Eh
Two Electron Energy	1149.23528940	Eh
Potential Energy	-1710.76667790	Eh
Kinetic Energy	852.77722972	Eh
Virial Ratio	2.00611205

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.91043	-18.30048	1.60995
y	4.47764	-4.82023	-0.34259
z	1.58332	-1.30631	0.27702
μ [Debye]			4.24264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98944818	Eh
Dispersion correction	-0.01054059	Eh
Final Single Point Energy	-857.90625771	Eh
Nuclear Repulsion	823.97825232	Eh

Report data

This HTML file

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