/7H2O/7H2O-BF3/gas CONF63

Title:	/7H2O/7H2O-BF3/gas CONF63_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496593
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF63_orca
O	0.424917	1.719312	1.566828
H	1.339792	1.291178	1.499201
H	0.317393	2.227083	0.700092
H	2.249822	-0.448011	0.980623
O	1.256024	-0.824480	-2.752956
H	1.560161	-1.655426	-2.377260
O	-1.019134	-0.191993	1.310303
H	-0.289048	0.869274	1.505683
H	0.387682	-0.690513	-2.339089
H	-1.946671	-0.205415	1.628807
O	2.616825	0.441716	1.046462
H	2.770330	0.714476	0.123428
O	-3.597006	-0.667064	2.015160
H	-3.711341	-1.240046	1.250579
H	-3.537224	-1.266240	2.762928
O	0.238951	2.686096	-0.834742
H	1.051645	2.312492	-1.227779
H	-0.475372	2.153934	-1.199841
O	2.475870	1.240528	-1.653114
H	2.089405	0.454249	-2.121722
H	3.163667	1.595972	-2.219476
B	-0.783185	-1.036581	0.137634
F	-1.740806	-2.030791	0.035814
F	-0.833466	-0.237229	-1.051639
F	0.507552	-1.579538	0.224218

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	1.012358
O1	H3	1.010259
O1	H8	1.111778
H4	O11	0.964697
O5	H9	0.971211
O5	H6	0.961311
O7	H10	0.980790
O7	H8	1.302876
O7	B22	1.464293
O11	H12	0.974656
O13	H14	0.962271
O13	H15	0.960074
O16	H18	0.962679
O16	H17	0.977000
O19	H21	0.959255
O19	H20	0.993571
B22	F24	1.433828
B22	F23	1.384146
B22	F25	1.402962

Total SCF energy

	Value	Units
Total Energy	-857.98035044	Eh
Nuclear Repulsion	815.31736795	Eh
Electronic Energy	-1673.29771839	Eh
One Electron Energy	-2814.14602846	Eh
Two Electron Energy	1140.84831007	Eh
Potential Energy	-1710.75517550	Eh
Kinetic Energy	852.77482506	Eh
Virial Ratio	2.00610422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42447	-6.99896	0.42551
y	10.53292	-10.65715	-0.12422
z	-0.15872	-0.22578	-0.38450
μ [Debye]			1.49153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98035044	Eh
Dispersion correction	-0.01020212	Eh
Final Single Point Energy	-857.89970183	Eh
Nuclear Repulsion	815.31736795	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF63_orca
O	0.423792	1.718773	1.566221
H	1.338633	1.291339	1.499581
H	0.316609	2.226771	0.699602
H	2.251709	-0.447535	0.982025
O	1.256507	-0.824281	-2.754547
H	1.559091	-1.654879	-2.378912
O	-1.020089	-0.191513	1.309636
H	-0.290424	0.868896	1.505242
H	0.388031	-0.690398	-2.341546
H	-1.947758	-0.205405	1.628814
O	2.617603	0.442306	1.047593
H	2.771570	0.713826	0.124244
O	-3.598177	-0.667286	2.016773
H	-3.709803	-1.241012	1.252074
H	-3.536354	-1.265781	2.765102
O	0.239445	2.685880	-0.835164
H	1.051658	2.311387	-1.228427
H	-0.474601	2.153354	-1.199643
O	2.476443	1.239830	-1.652048
H	2.089585	0.453700	-2.120865
H	3.163559	1.595934	-2.218762
B	-0.783255	-1.035693	0.136793
F	-1.740899	-2.029856	0.035145
F	-0.832919	-0.236911	-1.052542
F	0.506826	-1.578459	0.223749

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	1.011966
O1	H3	1.010237
O1	H8	1.111807
H4	O11	0.964362
O5	H9	0.970951
O5	H6	0.960496
O7	H10	0.981141
O7	H8	1.301975
O7	B22	1.464340
O11	H12	0.974681
O13	H14	0.962490
O13	H15	0.960216
O16	H18	0.962440
O16	H17	0.977032
O19	H21	0.959220
O19	H20	0.993705
B22	F24	1.433540
B22	F23	1.384115
B22	F25	1.402307

Total SCF energy

	Value	Units
Total Energy	-857.98036732	Eh
Nuclear Repulsion	815.30999928	Eh
Electronic Energy	-1673.29036660	Eh
One Electron Energy	-2814.12668842	Eh
Two Electron Energy	1140.83632182	Eh
Potential Energy	-1710.75993492	Eh
Kinetic Energy	852.77956760	Eh
Virial Ratio	2.00609864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42692	-6.99889	0.42803
y	10.52522	-10.65172	-0.12650
z	-0.15212	-0.23174	-0.38386
μ [Debye]			1.49635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98036732	Eh
Dispersion correction	-0.01020114	Eh
Final Single Point Energy	-857.89973441	Eh
Nuclear Repulsion	815.30999928	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF63_orca
O	0.422971	1.718597	1.565580
H	1.337840	1.291958	1.500100
H	0.316346	2.226704	0.698970
H	2.252996	-0.446641	0.982995
O	1.256510	-0.823987	-2.756986
H	1.559350	-1.654334	-2.381546
O	-1.020684	-0.190860	1.308763
H	-0.291528	0.868548	1.504428
H	0.388334	-0.690811	-2.343453
H	-1.948118	-0.204950	1.628889
O	2.619269	0.442827	1.049428
H	2.772133	0.715117	0.126104
O	-3.595810	-0.668387	2.019168
H	-3.712118	-1.241308	1.254453
H	-3.537258	-1.267057	2.767647
O	0.239338	2.685275	-0.835817
H	1.052366	2.311173	-1.227915
H	-0.473378	2.151771	-1.201345
O	2.476285	1.239000	-1.651268
H	2.089993	0.452870	-2.120511
H	3.164431	1.594788	-2.216909
B	-0.783555	-1.034937	0.135720
F	-1.741671	-2.028779	0.034406
F	-0.833292	-0.236081	-1.053258
F	0.506031	-1.577505	0.222497

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	1.011580
O1	H3	1.010225
O1	H8	1.112129
H4	O11	0.964221
O5	H9	0.970811
O5	H6	0.960283
O7	H10	0.981230
O7	H8	1.300884
O7	B22	1.464488
O11	H12	0.974698
O13	H14	0.962577
O13	H15	0.960237
O16	H18	0.962394
O16	H17	0.977091
O19	H21	0.959208
O19	H20	0.993686
B22	F24	1.433288
B22	F23	1.384187
B22	F25	1.401764

Total SCF energy

	Value	Units
Total Energy	-857.98031024	Eh
Nuclear Repulsion	815.29265841	Eh
Electronic Energy	-1673.27296866	Eh
One Electron Energy	-2814.09725868	Eh
Two Electron Energy	1140.82429003	Eh
Potential Energy	-1710.76179361	Eh
Kinetic Energy	852.78148336	Eh
Virial Ratio	2.00609632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42900	-7.00597	0.42303
y	10.51774	-10.64709	-0.12935
z	-0.14297	-0.23859	-0.38156
μ [Debye]			1.48488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98031024	Eh
Dispersion correction	-0.01019944	Eh
Final Single Point Energy	-857.89970319	Eh
Nuclear Repulsion	815.29265841	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF63_orca
O	0.421497	1.718874	1.565021
H	1.336480	1.293100	1.501635
H	0.316009	2.226555	0.698032
H	2.255658	-0.446128	0.986107
O	1.256844	-0.823599	-2.759260
H	1.558912	-1.654800	-2.384013
O	-1.021994	-0.190140	1.307332
H	-0.293322	0.867937	1.503365
H	0.388123	-0.690196	-2.346803
H	-1.948759	-0.205645	1.629253
O	2.620768	0.444010	1.051735
H	2.773006	0.715490	0.128124
O	-3.595185	-0.669118	2.021667
H	-3.712222	-1.242832	1.257827
H	-3.536073	-1.266782	2.770820
O	0.239859	2.684664	-0.836932
H	1.053503	2.310297	-1.227578
H	-0.472198	2.150124	-1.202685
O	2.477086	1.237457	-1.650035
H	2.089968	0.453073	-2.121259
H	3.165392	1.594002	-2.215019
B	-0.784472	-1.034182	0.133993
F	-1.742719	-2.028060	0.032567
F	-0.834423	-0.234917	-1.054536
F	0.505041	-1.576189	0.220779

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	1.011185
O1	H3	1.010217
O1	H8	1.113042
H4	O11	0.964343
O5	H9	0.970872
O5	H6	0.960703
O7	H10	0.981207
O7	H8	1.299584
O7	B22	1.464769
O11	H12	0.974646
O13	H14	0.962443
O13	H15	0.960170
O16	H18	0.962566
O16	H17	0.977124
O19	H21	0.959217
O19	H20	0.993565
B22	F24	1.433151
B22	F23	1.384311
B22	F25	1.401480

Total SCF energy

	Value	Units
Total Energy	-857.98026532	Eh
Nuclear Repulsion	815.19044042	Eh
Electronic Energy	-1673.17070574	Eh
One Electron Energy	-2813.89739705	Eh
Two Electron Energy	1140.72669131	Eh
Potential Energy	-1710.76069548	Eh
Kinetic Energy	852.78043016	Eh
Virial Ratio	2.00609751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43810	-7.01536	0.42274
y	10.50778	-10.64238	-0.13460
z	-0.12693	-0.25085	-0.37778
μ [Debye]			1.48111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98026532	Eh
Dispersion correction	-0.01019596	Eh
Final Single Point Energy	-857.89970621	Eh
Nuclear Repulsion	815.19044042	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF63_orca
O	0.421497	1.718874	1.565021
H	1.336480	1.293100	1.501635
H	0.316009	2.226555	0.698032
H	2.255658	-0.446128	0.986107
O	1.256844	-0.823599	-2.759260
H	1.558912	-1.654800	-2.384013
O	-1.021994	-0.190140	1.307332
H	-0.293322	0.867937	1.503365
H	0.388123	-0.690196	-2.346803
H	-1.948759	-0.205645	1.629253
O	2.620768	0.444010	1.051735
H	2.773006	0.715490	0.128124
O	-3.595185	-0.669118	2.021667
H	-3.712222	-1.242832	1.257827
H	-3.536073	-1.266782	2.770820
O	0.239859	2.684664	-0.836932
H	1.053503	2.310297	-1.227578
H	-0.472198	2.150124	-1.202685
O	2.477086	1.237457	-1.650035
H	2.089968	0.453073	-2.121259
H	3.165392	1.594002	-2.215019
B	-0.784472	-1.034182	0.133993
F	-1.742719	-2.028060	0.032567
F	-0.834423	-0.234917	-1.054536
F	0.505041	-1.576189	0.220779

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	1.011185
O1	H3	1.010217
O1	H8	1.113042
H4	O11	0.964343
O5	H9	0.970872
O5	H6	0.960703
O7	H10	0.981207
O7	H8	1.299584
O7	B22	1.464769
O11	H12	0.974646
O13	H14	0.962443
O13	H15	0.960170
O16	H18	0.962566
O16	H17	0.977124
O19	H21	0.959217
O19	H20	0.993565
B22	F24	1.433151
B22	F23	1.384311
B22	F25	1.401480

Total SCF energy

	Value	Units
Total Energy	-857.98026063	Eh
Nuclear Repulsion	815.19044042	Eh
Electronic Energy	-1673.17070105	Eh
One Electron Energy	-2813.89709515	Eh
Two Electron Energy	1140.72639410	Eh
Potential Energy	-1710.76037237	Eh
Kinetic Energy	852.78011173	Eh
Virial Ratio	2.00609788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43810	-7.01539	0.42271
y	10.50778	-10.64239	-0.13460
z	-0.12693	-0.25089	-0.37782
μ [Debye]			1.48114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98026063	Eh
Dispersion correction	-0.01019596	Eh
Final Single Point Energy	-857.89970153	Eh
Nuclear Repulsion	815.19044042	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