/5H2O/5H2O-BF3/gas CONF7

Title:	/5H2O/5H2O-BF3/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495607
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF7_orca
H	-0.751839	1.246210	0.108272
O	2.228570	1.745477	0.651271
H	2.707939	1.523526	1.453842
O	-2.894196	-0.546149	-1.462600
H	-2.403856	-1.020315	-2.137411
H	2.616998	1.187267	-0.064169
H	-2.616045	-0.955363	-0.631319
O	-0.113433	0.783453	0.753650
H	0.809754	1.224868	0.743635
O	-1.759168	1.810335	-0.902104
H	-2.243578	1.012336	-1.225351
H	-2.419109	2.377661	-0.497223
O	2.893915	0.005427	-1.269529
H	2.177418	-0.620606	-1.096877
H	2.732173	0.336886	-2.156174
B	-0.100258	-0.743262	0.691779
F	0.336576	-1.140660	-0.585273
F	0.758608	-1.189412	1.652667
F	-1.413623	-1.158724	0.884240

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018930
O2	H6	0.987081
O2	H3	0.960821
O4	H7	0.967395
O4	H5	0.959498
O8	B16	1.528025
O8	H9	1.023339
O10	H12	0.959849
O10	H11	0.987899
O13	H15	0.960294
O13	H14	0.967003
B16	F17	1.406986
B16	F18	1.363821
B16	F19	1.390891

Total SCF energy

	Value	Units
Total Energy	-705.40437963	Eh
Nuclear Repulsion	563.84947457	Eh
Electronic Energy	-1269.25385419	Eh
One Electron Energy	-2101.76225303	Eh
Two Electron Energy	832.50839884	Eh
Potential Energy	-1406.58893823	Eh
Kinetic Energy	701.18455860	Eh
Virial Ratio	2.00601813

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97930	-0.94808	0.03123
y	10.04196	-9.03524	1.00673
z	-7.65208	6.57239	-1.07968
μ [Debye]			3.75308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40437963	Eh
Dispersion correction	-0.00683785	Eh
Final Single Point Energy	-705.34325324	Eh
Nuclear Repulsion	563.84947457	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF7_orca
H	-0.752068	1.247318	0.106886
O	2.227390	1.743252	0.651826
H	2.707093	1.520905	1.453911
O	-2.897177	-0.547355	-1.460645
H	-2.401671	-1.019883	-2.134050
H	2.615526	1.184870	-0.063374
H	-2.620180	-0.954504	-0.627790
O	-0.115703	0.784615	0.753931
H	0.807840	1.224935	0.745339
O	-1.761536	1.810987	-0.901672
H	-2.244947	1.013139	-1.226841
H	-2.421896	2.377878	-0.496922
O	2.897221	0.004398	-1.269665
H	2.180489	-0.622003	-1.099727
H	2.738975	0.335882	-2.155591
B	-0.099722	-0.741822	0.690092
F	0.338731	-1.138283	-0.585968
F	0.760361	-1.185035	1.651071
F	-1.411870	-1.160349	0.880526

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018686
O2	H6	0.986890
O2	H3	0.960673
O4	H7	0.967546
O4	H5	0.960356
O8	B16	1.527855
O8	H9	1.023175
O10	H12	0.959825
O10	H11	0.987918
O13	H15	0.959056
O13	H14	0.966934
B16	F17	1.406326
B16	F18	1.363694
B16	F19	1.390382

Total SCF energy

	Value	Units
Total Energy	-705.40442345	Eh
Nuclear Repulsion	563.90803736	Eh
Electronic Energy	-1269.31246080	Eh
One Electron Energy	-2101.87724296	Eh
Two Electron Energy	832.56478216	Eh
Potential Energy	-1406.59302115	Eh
Kinetic Energy	701.18859770	Eh
Virial Ratio	2.00601240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97199	-0.93764	0.03435
y	10.02990	-9.02312	1.00678
z	-7.63793	6.55991	-1.07803
μ [Debye]			3.75027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40442345	Eh
Dispersion correction	-0.0068379	Eh
Final Single Point Energy	-705.34326671	Eh
Nuclear Repulsion	563.90803736	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF7_orca
H	-0.756700	1.249262	0.108041
O	2.226206	1.740065	0.653182
H	2.704689	1.515430	1.455334
O	-2.900117	-0.549418	-1.458279
H	-2.400096	-1.021684	-2.128804
H	2.614819	1.182340	-0.062114
H	-2.624065	-0.953414	-0.623491
O	-0.119261	0.786477	0.753682
H	0.804345	1.226451	0.743639
O	-1.764948	1.811724	-0.903290
H	-2.251084	1.014054	-1.224043
H	-2.422892	2.381590	-0.498821
O	2.903478	0.002185	-1.268226
H	2.185434	-0.623389	-1.101295
H	2.750381	0.333817	-2.154689
B	-0.098659	-0.739815	0.686796
F	0.338389	-1.133062	-0.590126
F	0.765605	-1.180505	1.645283
F	-1.408654	-1.163184	0.878571

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018504
O2	H6	0.986775
O2	H3	0.960653
O4	H7	0.967620
O4	H5	0.960552
O8	B16	1.527896
O8	H9	1.023096
O10	H12	0.959809
O10	H11	0.987668
O13	H15	0.958768
O13	H14	0.966848
B16	F17	1.405768
B16	F18	1.363766
B16	F19	1.390002

Total SCF energy

	Value	Units
Total Energy	-705.40444547	Eh
Nuclear Repulsion	563.93667542	Eh
Electronic Energy	-1269.34112089	Eh
One Electron Energy	-2101.93410420	Eh
Two Electron Energy	832.59298331	Eh
Potential Energy	-1406.59555395	Eh
Kinetic Energy	701.19110848	Eh
Virial Ratio	2.00600883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95638	-0.92320	0.03318
y	10.01540	-9.00621	1.00919
z	-7.60580	6.53491	-1.07089
μ [Debye]			3.74116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40444547	Eh
Dispersion correction	-0.00683792	Eh
Final Single Point Energy	-705.34328524	Eh
Nuclear Repulsion	563.93667542	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF7_orca
H	-0.760293	1.251600	0.106388
O	2.224836	1.736843	0.653637
H	2.699197	1.508907	1.457442
O	-2.905048	-0.550438	-1.452384
H	-2.402382	-1.021584	-2.121289
H	2.615431	1.178980	-0.060367
H	-2.628817	-0.954086	-0.617676
O	-0.123495	0.789132	0.752673
H	0.800520	1.228140	0.742756
O	-1.771445	1.814301	-0.903689
H	-2.256081	1.015993	-1.224507
H	-2.430132	2.384067	-0.500387
O	2.913645	-0.001296	-1.265068
H	2.193759	-0.625728	-1.102515
H	2.768212	0.329803	-2.153555
B	-0.097031	-0.737282	0.682293
F	0.337937	-1.125121	-0.596550
F	0.772457	-1.176294	1.637288
F	-1.404374	-1.167052	0.876884

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018368
O2	H6	0.986700
O2	H3	0.960768
O4	H7	0.967457
O4	H5	0.960253
O8	B16	1.528265
O8	H9	1.023049
O10	H12	0.959768
O10	H11	0.987467
O13	H15	0.959263
O13	H14	0.966734
B16	F17	1.405367
B16	F18	1.364095
B16	F19	1.389861

Total SCF energy

	Value	Units
Total Energy	-705.40445186	Eh
Nuclear Repulsion	563.88303753	Eh
Electronic Energy	-1269.28748940	Eh
One Electron Energy	-2101.82942325	Eh
Two Electron Energy	832.54193385	Eh
Potential Energy	-1406.59521532	Eh
Kinetic Energy	701.19076345	Eh
Virial Ratio	2.00600933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93613	-0.90295	0.03317
y	9.99281	-8.98743	1.00538
z	-7.56762	6.49893	-1.06869
μ [Debye]			3.73046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40445186	Eh
Dispersion correction	-0.0068365	Eh
Final Single Point Energy	-705.34330838	Eh
Nuclear Repulsion	563.88303753	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF7_orca
H	-0.761926	1.252175	0.104974
O	2.224501	1.736498	0.653367
H	2.695205	1.505736	1.458574
O	-2.909021	-0.550659	-1.449874
H	-2.405929	-1.021531	-2.118534
H	2.616472	1.178678	-0.060016
H	-2.630935	-0.953169	-0.615243
O	-0.124764	0.790353	0.751329
H	0.799180	1.229569	0.740672
O	-1.775747	1.814864	-0.903667
H	-2.261600	1.016208	-1.221771
H	-2.433521	2.386200	-0.500993
O	2.920494	-0.003159	-1.261989
H	2.199768	-0.627297	-1.102394
H	2.779375	0.326457	-2.151791
B	-0.096006	-0.736317	0.679668
F	0.337780	-1.120795	-0.600700
F	0.775626	-1.175482	1.632937
F	-1.402039	-1.169472	0.876845

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018347
O2	H6	0.986772
O2	H3	0.960818
O4	H7	0.967448
O4	H5	0.960171
O8	B16	1.528621
O8	H9	1.023082
O10	H12	0.959811
O10	H11	0.987469
O13	H15	0.959327
O13	H14	0.966677
B16	F17	1.405466
B16	F18	1.364306
B16	F19	1.390045

Total SCF energy

	Value	Units
Total Energy	-705.40442381	Eh
Nuclear Repulsion	563.76437459	Eh
Electronic Energy	-1269.16879839	Eh
One Electron Energy	-2101.59272471	Eh
Two Electron Energy	832.42392632	Eh
Potential Energy	-1406.59318690	Eh
Kinetic Energy	701.18876310	Eh
Virial Ratio	2.00601216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92496	-0.89142	0.03354
y	9.98485	-8.98124	1.00361
z	-7.54645	6.47872	-1.06772
μ [Debye]			3.72561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40442381	Eh
Dispersion correction	-0.0068344	Eh
Final Single Point Energy	-705.34331955	Eh
Nuclear Repulsion	563.76437459	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF7_orca
H	-0.765207	1.252928	0.105774
O	2.224166	1.736827	0.652462
H	2.690422	1.504000	1.459703
O	-2.914360	-0.549921	-1.445418
H	-2.413236	-1.020194	-2.115960
H	2.618215	1.178252	-0.059263
H	-2.634482	-0.954028	-0.612181
O	-0.125724	0.791434	0.749899
H	0.797851	1.231601	0.736779
O	-1.780000	1.815017	-0.903179
H	-2.266401	1.016340	-1.220533
H	-2.437461	2.387080	-0.501040
O	2.929323	-0.005390	-1.257593
H	2.207199	-0.628669	-1.101340
H	2.794060	0.321523	-2.149397
B	-0.094619	-0.735377	0.675961
F	0.337432	-1.115917	-0.606226
F	0.779098	-1.175019	1.627289
F	-1.399336	-1.171668	0.875684

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018240
O2	H6	0.986830
O2	H3	0.960854
O4	H7	0.967429
O4	H5	0.960161
O8	B16	1.528917
O8	H9	1.023186
O10	H12	0.959806
O10	H11	0.987514
O13	H15	0.959418
O13	H14	0.966620
B16	F17	1.405519
B16	F18	1.364438
B16	F19	1.390153

Total SCF energy

	Value	Units
Total Energy	-705.40439502	Eh
Nuclear Repulsion	563.65734429	Eh
Electronic Energy	-1269.06173931	Eh
One Electron Energy	-2101.38287451	Eh
Two Electron Energy	832.32113521	Eh
Potential Energy	-1406.59057171	Eh
Kinetic Energy	701.18617669	Eh
Virial Ratio	2.00601583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91038	-0.87898	0.03139
y	9.97479	-8.97545	0.99934
z	-7.51786	6.44890	-1.06897
μ [Debye]			3.72037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40439502	Eh
Dispersion correction	-0.00683179	Eh
Final Single Point Energy	-705.3433294	Eh
Nuclear Repulsion	563.65734429	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF7_orca
H	-0.766545	1.253041	0.104880
O	2.223515	1.738010	0.650540
H	2.686489	1.505106	1.459655
O	-2.920841	-0.549235	-1.442121
H	-2.422452	-1.018570	-2.115332
H	2.620049	1.178596	-0.059149
H	-2.637532	-0.954159	-0.610448
O	-0.126196	0.792040	0.748385
H	0.797125	1.232830	0.734287
O	-1.784248	1.814636	-0.901774
H	-2.271794	1.015645	-1.216815
H	-2.440606	2.387540	-0.499099
O	2.937813	-0.007786	-1.252726
H	2.214263	-0.630147	-1.099709
H	2.809028	0.316130	-2.146754
B	-0.093370	-0.734702	0.672514
F	0.338841	-1.112419	-0.610242
F	0.780780	-1.174732	1.623289
F	-1.397354	-1.173045	0.872062

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018169
O2	H6	0.986834
O2	H3	0.960862
O4	H7	0.967423
O4	H5	0.960146
O8	B16	1.528978
O8	H9	1.023238
O10	H12	0.959777
O10	H11	0.987592
O13	H15	0.959580
O13	H14	0.966577
B16	F17	1.405325
B16	F18	1.364455
B16	F19	1.390086

Total SCF energy

	Value	Units
Total Energy	-705.40438764	Eh
Nuclear Repulsion	563.56471036	Eh
Electronic Energy	-1268.96909800	Eh
One Electron Energy	-2101.20212421	Eh
Two Electron Energy	832.23302621	Eh
Potential Energy	-1406.59179014	Eh
Kinetic Energy	701.18740250	Eh
Virial Ratio	2.00601406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89994	-0.86694	0.03300
y	9.96770	-8.97126	0.99644
z	-7.49029	6.42141	-1.06888
μ [Debye]			3.71528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40438764	Eh
Dispersion correction	-0.00682877	Eh
Final Single Point Energy	-705.34333257	Eh
Nuclear Repulsion	563.56471036	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF7_orca
H	-0.766545	1.253041	0.104880
O	2.223515	1.738010	0.650540
H	2.686489	1.505106	1.459655
O	-2.920841	-0.549235	-1.442121
H	-2.422452	-1.018570	-2.115332
H	2.620049	1.178596	-0.059149
H	-2.637532	-0.954159	-0.610448
O	-0.126196	0.792040	0.748385
H	0.797125	1.232830	0.734287
O	-1.784248	1.814636	-0.901774
H	-2.271794	1.015645	-1.216815
H	-2.440606	2.387540	-0.499099
O	2.937813	-0.007786	-1.252726
H	2.214263	-0.630147	-1.099709
H	2.809028	0.316130	-2.146754
B	-0.093370	-0.734702	0.672514
F	0.338841	-1.112419	-0.610242
F	0.780780	-1.174732	1.623289
F	-1.397354	-1.173045	0.872062

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018169
O2	H6	0.986834
O2	H3	0.960862
O4	H7	0.967423
O4	H5	0.960146
O8	B16	1.528978
O8	H9	1.023238
O10	H12	0.959777
O10	H11	0.987592
O13	H15	0.959580
O13	H14	0.966577
B16	F17	1.405325
B16	F18	1.364455
B16	F19	1.390086

Total SCF energy

	Value	Units
Total Energy	-705.40438318	Eh
Nuclear Repulsion	563.56471036	Eh
Electronic Energy	-1268.96909353	Eh
One Electron Energy	-2101.20178727	Eh
Two Electron Energy	832.23269373	Eh
Potential Energy	-1406.59150286	Eh
Kinetic Energy	701.18711968	Eh
Virial Ratio	2.00601446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89994	-0.86693	0.03301
y	9.96770	-8.97123	0.99646
z	-7.49029	6.42140	-1.06889
μ [Debye]			3.71533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40438318	Eh
Dispersion correction	-0.00682877	Eh
Final Single Point Energy	-705.3433281	Eh
Nuclear Repulsion	563.56471036	Eh

Report data

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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