/7H2O/7H2O-BF3/gas CONF91

Title:	/7H2O/7H2O-BF3/gas CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496611
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 CONF91_orca
O	0.735009	1.800599	1.203292
H	1.257738	1.030025	1.655987
H	1.246183	2.139735	0.363237
H	1.208793	-0.630803	2.797224
O	0.097228	1.618269	-2.641243
H	-0.704665	1.526940	-2.117458
O	-1.293437	0.676818	0.217959
H	-0.140444	1.392402	0.860746
H	0.306125	0.701081	-2.923111
H	-2.188189	0.943220	0.442456
O	1.898731	-0.157880	2.263551
H	2.114075	-0.774190	1.557072
O	-0.107548	-1.461714	3.401025
H	-0.651095	-1.010386	4.049151
H	-0.681652	-1.614554	2.632732
O	1.804651	2.563141	-0.919096
H	2.691097	2.265832	-1.133188
H	1.198625	2.235736	-1.647971
O	0.544510	-1.037561	-3.112329
H	0.591499	-1.272441	-2.177316
H	-0.298424	-1.401072	-3.395250
B	-1.188326	-0.772010	-0.029437
F	-1.618696	-1.502464	1.099454
F	-1.938885	-1.139810	-1.130626
F	0.178626	-1.043915	-0.247012

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	H2	1.035356
O1	H3	1.040194
O1	H8	1.024881
H4	O11	0.992208
O5	H6	0.962146
O5	H9	0.981999
O7	B22	1.473552
O7	H10	0.960182
O11	H12	0.961937
O13	H15	0.971200
O13	H14	0.958753
O16	H17	0.959174
O16	H18	1.002856
O19	H20	0.965208
O19	H21	0.960584
B22	F25	1.410613
B22	F23	1.411799
B22	F24	1.382473

Total SCF energy

	Value	Units
Total Energy	-857.97677242	Eh
Nuclear Repulsion	809.58762996	Eh
Electronic Energy	-1667.56440238	Eh
One Electron Energy	-2802.47579590	Eh
Two Electron Energy	1134.91139351	Eh
Potential Energy	-1710.78886645	Eh
Kinetic Energy	852.81209403	Eh
Virial Ratio	2.00605606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.27472	-10.15704	0.11768
y	9.68691	-9.23741	0.44949
z	1.09178	-0.40775	0.68403
μ [Debye]			2.10185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97677242	Eh
Dispersion correction	-0.00995002	Eh
Final Single Point Energy	-857.89990401	Eh
Nuclear Repulsion	809.58762996	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF91_orca
O	0.735221	1.800610	1.203170
H	1.257059	1.030120	1.657028
H	1.246875	2.138117	0.362886
H	1.209082	-0.631197	2.797169
O	0.097267	1.618195	-2.641464
H	-0.705082	1.527229	-2.118370
O	-1.293213	0.676969	0.217678
H	-0.140483	1.392722	0.860847
H	0.306228	0.700880	-2.922846
H	-2.187964	0.943986	0.441539
O	1.898702	-0.158366	2.262981
H	2.112528	-0.774196	1.555686
O	-0.107252	-1.462495	3.400827
H	-0.649764	-1.010856	4.049638
H	-0.682222	-1.614399	2.633006
O	1.804127	2.564031	-0.919199
H	2.691616	2.269668	-1.132906
H	1.199557	2.233730	-1.647897
O	0.545057	-1.037880	-3.112106
H	0.591164	-1.271514	-2.176743
H	-0.297461	-1.401955	-3.395402
B	-1.188757	-0.772019	-0.029182
F	-1.619238	-1.501638	1.100238
F	-1.939609	-1.140109	-1.129992
F	0.178094	-1.044633	-0.246721

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	H2	1.035353
O1	H3	1.040086
O1	H8	1.024898
H4	O11	0.992221
O5	H6	0.962115
O5	H9	0.981992
O7	B22	1.473573
O7	H10	0.960204
O11	H12	0.961891
O13	H15	0.971192
O13	H14	0.958777
O16	H17	0.959144
O16	H18	1.002798
O19	H20	0.965202
O19	H21	0.960543
B22	F25	1.410646
B22	F23	1.411824
B22	F24	1.382408

Total SCF energy

	Value	Units
Total Energy	-857.97674460	Eh
Nuclear Repulsion	809.56507001	Eh
Electronic Energy	-1667.54181462	Eh
One Electron Energy	-2802.42788995	Eh
Two Electron Energy	1134.88607533	Eh
Potential Energy	-1710.78878392	Eh
Kinetic Energy	852.81203932	Eh
Virial Ratio	2.00605609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.27936	-10.16130	0.11806
y	9.68847	-9.23711	0.45136
z	1.08864	-0.40459	0.68405
μ [Debye]			2.10462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9767446	Eh
Dispersion correction	-0.00994962	Eh
Final Single Point Energy	-857.89987856	Eh
Nuclear Repulsion	809.56507001	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF91_orca
O	0.735230	1.800512	1.203386
H	1.257763	1.029484	1.655475
H	1.246141	2.140005	0.363435
H	1.208918	-0.631408	2.796944
O	0.097680	1.618030	-2.641548
H	-0.704923	1.527139	-2.118832
O	-1.293148	0.677112	0.217556
H	-0.140493	1.392864	0.860812
H	0.306779	0.700706	-2.922749
H	-2.187895	0.944384	0.441126
O	1.898569	-0.158763	2.262646
H	2.112163	-0.774734	1.555402
O	-0.107153	-1.462872	3.400941
H	-0.649552	-1.011141	4.049775
H	-0.682164	-1.614656	2.633111
O	1.804235	2.564149	-0.918939
H	2.691304	2.268961	-1.133210
H	1.198877	2.235623	-1.647799
O	0.545368	-1.038042	-3.111622
H	0.591200	-1.271873	-2.176291
H	-0.296937	-1.402295	-3.395329
B	-1.188941	-0.771951	-0.028945
F	-1.619320	-1.501242	1.100738
F	-1.940019	-1.140198	-1.129531
F	0.177851	-1.044792	-0.246679

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	H2	1.035331
O1	H3	1.040098
O1	H8	1.024902
H4	O11	0.992213
O5	H6	0.962115
O5	H9	0.981977
O7	B22	1.473569
O7	H10	0.960203
O11	H12	0.961892
O13	H15	0.971205
O13	H14	0.958772
O16	H17	0.959135
O16	H18	1.002808
O19	H20	0.965205
O19	H21	0.960545
B22	F25	1.410663
B22	F23	1.411834
B22	F24	1.382394

Total SCF energy

	Value	Units
Total Energy	-857.97677816	Eh
Nuclear Repulsion	809.56194593	Eh
Electronic Energy	-1667.53872410	Eh
One Electron Energy	-2802.42381884	Eh
Two Electron Energy	1134.88509474	Eh
Potential Energy	-1710.78948484	Eh
Kinetic Energy	852.81270667	Eh
Virial Ratio	2.00605534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.28033	-10.16305	0.11728
y	9.68949	-9.23630	0.45319
z	1.08447	-0.40291	0.68156
μ [Debye]			2.10165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97677816	Eh
Dispersion correction	-0.00994916	Eh
Final Single Point Energy	-857.89991084	Eh
Nuclear Repulsion	809.56194593	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF91_orca
O	0.735122	1.800659	1.203283
H	1.257096	1.029825	1.656426
H	1.246535	2.139154	0.363263
H	1.209069	-0.632552	2.796325
O	0.098086	1.617830	-2.641919
H	-0.704153	1.527028	-2.118607
O	-1.293362	0.677410	0.217639
H	-0.140586	1.393001	0.860705
H	0.306724	0.700534	-2.923518
H	-2.188121	0.944665	0.441105
O	1.898161	-0.159059	2.262090
H	2.111989	-0.774578	1.554469
O	-0.107133	-1.463129	3.401206
H	-0.649778	-1.011372	4.049781
H	-0.681839	-1.615074	2.633149
O	1.804083	2.564458	-0.919004
H	2.691481	2.270416	-1.133555
H	1.198879	2.236112	-1.648075
O	0.545463	-1.038234	-3.110968
H	0.591561	-1.272547	-2.175755
H	-0.296836	-1.402508	-3.394722
B	-1.189090	-0.771670	-0.028677
F	-1.619283	-1.501028	1.101052
F	-1.940241	-1.139939	-1.129187
F	0.177704	-1.044397	-0.246624

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	H2	1.035365
O1	H3	1.040075
O1	H8	1.024895
H4	O11	0.992195
O5	H6	0.962127
O5	H9	0.981967
O7	B22	1.473559
O7	H10	0.960185
O11	H12	0.961932
O13	H15	0.971229
O13	H14	0.958748
O16	H17	0.959150
O16	H18	1.002810
O19	H20	0.965221
O19	H21	0.960562
B22	F25	1.410676
B22	F23	1.411849
B22	F24	1.382379

Total SCF energy

	Value	Units
Total Energy	-857.97675624	Eh
Nuclear Repulsion	809.57101312	Eh
Electronic Energy	-1667.54776936	Eh
One Electron Energy	-2802.44312268	Eh
Two Electron Energy	1134.89535332	Eh
Potential Energy	-1710.78887681	Eh
Kinetic Energy	852.81212057	Eh
Virial Ratio	2.00605601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.28218	-10.16364	0.11854
y	9.68679	-9.23443	0.45237
z	1.08207	-0.40097	0.68110
μ [Debye]			2.10000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97675624	Eh
Dispersion correction	-0.009949	Eh
Final Single Point Energy	-857.89988385	Eh
Nuclear Repulsion	809.57101312	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF91_orca
O	0.735213	1.800674	1.203270
H	1.257504	1.029536	1.655560
H	1.246158	2.140000	0.363319
H	1.208681	-0.632414	2.795810
O	0.098449	1.617582	-2.642404
H	-0.703958	1.526892	-2.119338
O	-1.293382	0.677763	0.217599
H	-0.140562	1.393085	0.860749
H	0.307460	0.700163	-2.923355
H	-2.188152	0.945276	0.440702
O	1.898001	-0.159644	2.261222
H	2.110850	-0.775444	1.553534
O	-0.106804	-1.463941	3.401126
H	-0.648889	-1.012426	4.050338
H	-0.682074	-1.615223	2.633353
O	1.803579	2.565358	-0.919125
H	2.691588	2.272616	-1.132957
H	1.199322	2.235274	-1.648145
O	0.545842	-1.038791	-3.110458
H	0.591476	-1.272125	-2.174967
H	-0.296411	-1.403145	-3.394238
B	-1.189392	-0.771386	-0.028345
F	-1.619637	-1.500410	1.101603
F	-1.940678	-1.139800	-1.128686
F	0.177351	-1.044465	-0.246274

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	H2	1.035378
O1	H3	1.040060
O1	H8	1.024905
H4	O11	0.992199
O5	H6	0.962123
O5	H9	0.981976
O7	B22	1.473545
O7	H10	0.960183
O11	H12	0.961944
O13	H15	0.971235
O13	H14	0.958748
O16	H17	0.959157
O16	H18	1.002772
O19	H20	0.965231
O19	H21	0.960560
B22	F25	1.410692
B22	F23	1.411867
B22	F24	1.382357

Total SCF energy

	Value	Units
Total Energy	-857.97677308	Eh
Nuclear Repulsion	809.56522006	Eh
Electronic Energy	-1667.54199314	Eh
One Electron Energy	-2802.42992025	Eh
Two Electron Energy	1134.88792711	Eh
Potential Energy	-1710.78887328	Eh
Kinetic Energy	852.81210020	Eh
Virial Ratio	2.00605605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.28520	-10.16653	0.11868
y	9.68583	-9.23211	0.45372
z	1.07932	-0.39764	0.68168
μ [Debye]			2.10316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97677308	Eh
Dispersion correction	-0.00994888	Eh
Final Single Point Energy	-857.89989572	Eh
Nuclear Repulsion	809.56522006	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF91_orca
O	0.735259	1.800729	1.203197
H	1.257120	1.029426	1.655709
H	1.246487	2.139561	0.363266
H	1.208779	-0.632747	2.795677
O	0.098744	1.617567	-2.642237
H	-0.704247	1.526778	-2.120101
O	-1.293372	0.677870	0.217578
H	-0.140645	1.393423	0.860624
H	0.308428	0.700088	-2.922542
H	-2.188145	0.945556	0.440515
O	1.897877	-0.159806	2.260922
H	2.110518	-0.775362	1.552989
O	-0.106654	-1.464380	3.401109
H	-0.648485	-1.012323	4.050182
H	-0.682083	-1.615646	2.633473
O	1.803751	2.565736	-0.919008
H	2.691217	2.272031	-1.133605
H	1.198711	2.237022	-1.647994
O	0.546080	-1.038930	-3.110134
H	0.591313	-1.272178	-2.174611
H	-0.295923	-1.403540	-3.394285
B	-1.189577	-0.771316	-0.028225
F	-1.619825	-1.500046	1.101904
F	-1.940946	-1.139894	-1.128445
F	0.177156	-1.044611	-0.246058

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	H2	1.035381
O1	H3	1.040022
O1	H8	1.024921
H4	O11	0.992216
O5	H6	0.962114
O5	H9	0.981991
O7	B22	1.473544
O7	H10	0.960196
O11	H12	0.961922
O13	H15	0.971218
O13	H14	0.958766
O16	H17	0.959120
O16	H18	1.002770
O19	H20	0.965222
O19	H21	0.960547
B22	F25	1.410709
B22	F23	1.411861
B22	F24	1.382349

Total SCF energy

	Value	Units
Total Energy	-857.97677446	Eh
Nuclear Repulsion	809.56172001	Eh
Electronic Energy	-1667.53849446	Eh
One Electron Energy	-2802.42296826	Eh
Two Electron Energy	1134.88447380	Eh
Potential Energy	-1710.78906051	Eh
Kinetic Energy	852.81228605	Eh
Virial Ratio	2.00605583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.28609	-10.16836	0.11773
y	9.68570	-9.23168	0.45402
z	1.07664	-0.39650	0.68014
μ [Debye]			2.10000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97677446	Eh
Dispersion correction	-0.00994872	Eh
Final Single Point Energy	-857.89989842	Eh
Nuclear Repulsion	809.56172001	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF91_orca
O	0.735259	1.800729	1.203197
H	1.257120	1.029426	1.655709
H	1.246487	2.139561	0.363266
H	1.208779	-0.632747	2.795677
O	0.098744	1.617567	-2.642237
H	-0.704247	1.526778	-2.120101
O	-1.293372	0.677870	0.217578
H	-0.140645	1.393423	0.860624
H	0.308428	0.700088	-2.922542
H	-2.188145	0.945556	0.440515
O	1.897877	-0.159806	2.260922
H	2.110518	-0.775362	1.552989
O	-0.106654	-1.464380	3.401109
H	-0.648485	-1.012323	4.050182
H	-0.682083	-1.615646	2.633473
O	1.803751	2.565736	-0.919008
H	2.691217	2.272031	-1.133605
H	1.198711	2.237022	-1.647994
O	0.546080	-1.038930	-3.110134
H	0.591313	-1.272178	-2.174611
H	-0.295923	-1.403540	-3.394285
B	-1.189577	-0.771316	-0.028225
F	-1.619825	-1.500046	1.101904
F	-1.940946	-1.139894	-1.128445
F	0.177156	-1.044611	-0.246058

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	H2	1.035381
O1	H3	1.040022
O1	H8	1.024921
H4	O11	0.992216
O5	H6	0.962114
O5	H9	0.981991
O7	B22	1.473544
O7	H10	0.960196
O11	H12	0.961922
O13	H15	0.971218
O13	H14	0.958766
O16	H17	0.959120
O16	H18	1.002770
O19	H20	0.965222
O19	H21	0.960547
B22	F25	1.410709
B22	F23	1.411861
B22	F24	1.382349

Total SCF energy

	Value	Units
Total Energy	-857.97676899	Eh
Nuclear Repulsion	809.56172001	Eh
Electronic Energy	-1667.53848900	Eh
One Electron Energy	-2802.42293511	Eh
Two Electron Energy	1134.88444612	Eh
Potential Energy	-1710.78894343	Eh
Kinetic Energy	852.81217444	Eh
Virial Ratio	2.00605596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.28609	-10.16837	0.11772
y	9.68570	-9.23173	0.45397
z	1.07664	-0.39643	0.68021
μ [Debye]			2.10007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97676899	Eh
Dispersion correction	-0.00994872	Eh
Final Single Point Energy	-857.89989295	Eh
Nuclear Repulsion	809.56172001	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