/7H2O/7H2O-BF3/gas CONF153

Title:	/7H2O/7H2O-BF3/gas CONF153_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496519
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 CONF153_orca
O	0.686742	1.813995	-0.829773
H	1.042912	2.221812	0.040007
H	1.393638	1.119232	-1.207935
H	1.314740	3.641461	1.590056
O	0.482393	1.252155	3.341741
H	1.151224	0.644357	3.666514
O	-1.186772	0.245492	-0.135652
H	-0.126830	1.251961	-0.578862
H	-0.206940	0.674069	2.976279
H	-2.057348	0.578917	0.094738
O	1.501246	2.723227	1.385597
H	1.136095	2.184236	2.133911
O	-1.399049	-2.107757	-2.450505
H	-1.990897	-1.357733	-2.552807
H	-1.337274	-2.233461	-1.489759
O	2.240491	0.057758	-1.617778
H	1.802901	-0.449935	-2.358069
H	2.228876	-0.544348	-0.865131
O	0.947037	-1.300846	-3.436144
H	0.084862	-1.624870	-3.079938
H	1.373355	-2.058457	-3.839223
B	-0.754041	-0.836448	0.762483
F	0.639131	-0.882739	0.747246
F	-1.209188	-0.585633	2.075141
F	-1.270689	-2.068549	0.335311

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	H3	1.060851
O1	H2	1.024543
O1	H8	1.020166
H4	O11	0.959032
O5	H9	0.971044
O5	H6	0.960328
O7	H10	0.960289
O7	B22	1.471223
O11	H12	0.991877
O13	H15	0.970902
O13	H14	0.960878
O16	H18	0.963921
O16	H17	0.998633
O19	H21	0.958224
O19	H20	0.987532
B22	F23	1.394024
B22	F24	1.411785
B22	F25	1.402667

Total SCF energy

	Value	Units
Total Energy	-857.97906359	Eh
Nuclear Repulsion	801.29547409	Eh
Electronic Energy	-1659.27453768	Eh
One Electron Energy	-2786.39197185	Eh
Two Electron Energy	1127.11743417	Eh
Potential Energy	-1710.78436506	Eh
Kinetic Energy	852.80530146	Eh
Virial Ratio	2.00606676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01935	-6.94641	0.07294
y	9.20794	-8.15673	1.05121
z	-8.83172	8.82297	-0.00875
μ [Debye]			2.67848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97906359	Eh
Dispersion correction	-0.00963299	Eh
Final Single Point Energy	-857.90074745	Eh
Nuclear Repulsion	801.29547409	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF153_orca
O	0.685811	1.813557	-0.829378
H	1.043013	2.221663	0.039566
H	1.392146	1.118469	-1.207763
H	1.314978	3.641928	1.588773
O	0.480980	1.252360	3.339059
H	1.150553	0.647514	3.667198
O	-1.187360	0.248419	-0.131926
H	-0.127877	1.252221	-0.576760
H	-0.206304	0.671912	2.974007
H	-2.057348	0.581269	0.098812
O	1.502342	2.723747	1.385206
H	1.137298	2.183865	2.133116
O	-1.398991	-2.107151	-2.451590
H	-1.988243	-1.355589	-2.546356
H	-1.336557	-2.238528	-1.492265
O	2.239040	0.057242	-1.617396
H	1.802429	-0.451520	-2.357821
H	2.228931	-0.543803	-0.864189
O	0.949955	-1.301723	-3.436513
H	0.084451	-1.623310	-3.086835
H	1.375844	-2.059457	-3.839572
B	-0.755112	-0.836120	0.763135
F	0.638434	-0.883673	0.747127
F	-1.208873	-0.588673	2.076723
F	-1.272917	-2.066720	0.333089

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	H3	1.060769
O1	H2	1.024308
O1	H8	1.020295
H4	O11	0.958958
O5	H9	0.970846
O5	H6	0.960126
O7	H10	0.959640
O7	B22	1.471121
O11	H12	0.992018
O13	H15	0.970290
O13	H14	0.959710
O16	H18	0.963679
O16	H17	0.998848
O19	H21	0.958123
O19	H20	0.987315
B22	F23	1.394449
B22	F24	1.411610
B22	F25	1.402654

Total SCF energy

	Value	Units
Total Energy	-857.97906896	Eh
Nuclear Repulsion	801.31681119	Eh
Electronic Energy	-1659.29588016	Eh
One Electron Energy	-2786.43404424	Eh
Two Electron Energy	1127.13816408	Eh
Potential Energy	-1710.79056610	Eh
Kinetic Energy	852.81149714	Eh
Virial Ratio	2.00605945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02944	-6.95452	0.07492
y	9.20910	-8.16196	1.04713
z	-8.83100	8.82212	-0.00889
μ [Debye]			2.66849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97906896	Eh
Dispersion correction	-0.00963239	Eh
Final Single Point Energy	-857.90076917	Eh
Nuclear Repulsion	801.31681119	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF153_orca
O	0.682808	1.811680	-0.828241
H	1.043813	2.220724	0.037922
H	1.387306	1.115570	-1.207913
H	1.318018	3.643746	1.582980
O	0.477023	1.252759	3.331074
H	1.148423	0.656299	3.669867
O	-1.189622	0.257103	-0.118861
H	-0.131325	1.252317	-0.569867
H	-0.204415	0.665543	2.966450
H	-2.058203	0.589275	0.113880
O	1.506042	2.724829	1.384187
H	1.135977	2.185514	2.130398
O	-1.401067	-2.104192	-2.458253
H	-1.980430	-1.343799	-2.528025
H	-1.331738	-2.252693	-1.502679
O	2.233982	0.055287	-1.618339
H	1.799982	-0.455364	-2.359883
H	2.227482	-0.543736	-0.864030
O	0.956276	-1.302770	-3.442143
H	0.093202	-1.625457	-3.090135
H	1.384649	-2.060426	-3.842377
B	-0.758774	-0.836222	0.765772
F	0.635654	-0.887872	0.745837
F	-1.206916	-0.598533	2.082653
F	-1.281517	-2.061676	0.327182

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	H3	1.060678
O1	H2	1.023660
O1	H8	1.021008
H4	O11	0.958791
O5	H9	0.970634
O5	H6	0.959856
O7	H10	0.958613
O7	B22	1.470906
O11	H12	0.992290
O13	H15	0.969526
O13	H14	0.958503
O16	H18	0.963251
O16	H17	0.999504
O19	H21	0.957984
O19	H20	0.986374
B22	F23	1.395527
B22	F24	1.411206
B22	F25	1.402626

Total SCF energy

	Value	Units
Total Energy	-857.97902884	Eh
Nuclear Repulsion	801.21855749	Eh
Electronic Energy	-1659.19758633	Eh
One Electron Energy	-2786.22504386	Eh
Two Electron Energy	1127.02745754	Eh
Potential Energy	-1710.79858034	Eh
Kinetic Energy	852.81955150	Eh
Virial Ratio	2.00604991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07410	-6.98031	0.09379
y	9.22045	-8.18478	1.03567
z	-8.81980	8.82391	0.00411
μ [Debye]			2.64327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97902884	Eh
Dispersion correction	-0.00963114	Eh
Final Single Point Energy	-857.90078882	Eh
Nuclear Repulsion	801.21855749	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF153_orca
O	0.681941	1.811120	-0.828351
H	1.043526	2.220695	0.037313
H	1.386374	1.114984	-1.208273
H	1.318704	3.643774	1.582518
O	0.476342	1.253698	3.330790
H	1.147660	0.657693	3.670756
O	-1.190115	0.256756	-0.116901
H	-0.132094	1.251664	-0.569008
H	-0.204807	0.665833	2.966213
H	-2.058825	0.589705	0.116620
O	1.506373	2.724764	1.383664
H	1.135695	2.185854	2.129794
O	-1.400006	-2.103177	-2.458348
H	-1.977631	-1.340342	-2.527475
H	-1.331221	-2.253083	-1.502741
O	2.233517	0.054806	-1.617997
H	1.800180	-0.455305	-2.360209
H	2.226283	-0.544876	-0.864022
O	0.958202	-1.303663	-3.442959
H	0.092144	-1.624493	-3.096429
H	1.386410	-2.061430	-3.843362
B	-0.758951	-0.837030	0.767051
F	0.635259	-0.889145	0.745067
F	-1.205424	-0.598803	2.084425
F	-1.282902	-2.062094	0.329328

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	H3	1.060741
O1	H2	1.023655
O1	H8	1.021226
H4	O11	0.958823
O5	H9	0.970807
O5	H6	0.959931
O7	H10	0.959189
O7	B22	1.470932
O11	H12	0.992238
O13	H15	0.969736
O13	H14	0.959347
O16	H18	0.963405
O16	H17	0.999436
O19	H21	0.958069
O19	H20	0.986444
B22	F23	1.395357
B22	F24	1.411228
B22	F25	1.402465

Total SCF energy

	Value	Units
Total Energy	-857.97904092	Eh
Nuclear Repulsion	801.16782714	Eh
Electronic Energy	-1659.14686807	Eh
One Electron Energy	-2786.12863912	Eh
Two Electron Energy	1126.98177105	Eh
Potential Energy	-1710.79390282	Eh
Kinetic Energy	852.81486190	Eh
Virial Ratio	2.00605545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07393	-6.98138	0.09255
y	9.22830	-8.19159	1.03671
z	-8.83209	8.83071	-0.00138
μ [Debye]			2.64558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97904092	Eh
Dispersion correction	-0.00962957	Eh
Final Single Point Energy	-857.90079775	Eh
Nuclear Repulsion	801.16782714	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF153_orca
O	0.679889	1.809457	-0.829007
H	1.041809	2.220668	0.035814
H	1.385029	1.113542	-1.208450
H	1.319352	3.643183	1.582909
O	0.474499	1.256687	3.331403
H	1.145351	0.660995	3.673151
O	-1.191013	0.253846	-0.114482
H	-0.133481	1.249312	-0.568206
H	-0.206220	0.667657	2.967004
H	-2.059673	0.588367	0.120558
O	1.506344	2.724427	1.381860
H	1.137263	2.185263	2.128446
O	-1.397747	-2.098754	-2.458440
H	-1.972138	-1.332520	-2.530317
H	-1.332693	-2.249618	-1.502460
O	2.232767	0.053899	-1.618467
H	1.801368	-0.455224	-2.362087
H	2.222960	-0.547498	-0.865535
O	0.959928	-1.304394	-3.446924
H	0.093777	-1.625370	-3.100522
H	1.389009	-2.062203	-3.846621
B	-0.758496	-0.839340	0.769930
F	0.635004	-0.891999	0.744103
F	-1.201954	-0.598122	2.088044
F	-1.284298	-2.064354	0.335762

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	H3	1.060894
O1	H2	1.023717
O1	H8	1.021445
H4	O11	0.958905
O5	H9	0.971144
O5	H6	0.960043
O7	H10	0.960062
O7	B22	1.471160
O11	H12	0.992124
O13	H15	0.969995
O13	H14	0.960316
O16	H18	0.963681
O16	H17	0.999141
O19	H21	0.958198
O19	H20	0.986528
B22	F23	1.394734
B22	F24	1.411476
B22	F25	1.402009

Total SCF energy

	Value	Units
Total Energy	-857.97904012	Eh
Nuclear Repulsion	801.05455607	Eh
Electronic Energy	-1659.03359619	Eh
One Electron Energy	-2785.90492856	Eh
Two Electron Energy	1126.87133237	Eh
Potential Energy	-1710.78798948	Eh
Kinetic Energy	852.80894935	Eh
Virial Ratio	2.00606243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07056	-6.97735	0.09321
y	9.24416	-8.20654	1.03762
z	-8.85688	8.85043	-0.00645
μ [Debye]			2.64810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97904012	Eh
Dispersion correction	-0.00962755	Eh
Final Single Point Energy	-857.90080286	Eh
Nuclear Repulsion	801.05455607	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF153_orca
O	0.677945	1.807694	-0.828863
H	1.041913	2.218655	0.035134
H	1.382199	1.111843	-1.210072
H	1.321650	3.643221	1.580548
O	0.472963	1.258630	3.331306
H	1.143314	0.664073	3.676020
O	-1.191790	0.252309	-0.111667
H	-0.134981	1.247600	-0.566384
H	-0.206557	0.668267	2.966601
H	-2.059863	0.587005	0.124416
O	1.506849	2.723803	1.380798
H	1.134628	2.187061	2.127535
O	-1.396759	-2.093898	-2.459323
H	-1.967625	-1.325119	-2.530025
H	-1.332450	-2.246729	-1.503795
O	2.231419	0.052843	-1.618654
H	1.802090	-0.455383	-2.363957
H	2.219650	-0.549618	-0.866607
O	0.961996	-1.305155	-3.450642
H	0.096463	-1.625981	-3.102687
H	1.391182	-2.063187	-3.849713
B	-0.758187	-0.841078	0.772335
F	0.635127	-0.894114	0.744544
F	-1.199558	-0.599063	2.091244
F	-1.284982	-2.065769	0.339380

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	H3	1.060897
O1	H2	1.023647
O1	H8	1.021494
H4	O11	0.958920
O5	H9	0.971229
O5	H6	0.960050
O7	H10	0.959848
O7	B22	1.471382
O11	H12	0.992097
O13	H15	0.969808
O13	H14	0.960160
O16	H18	0.963677
O16	H17	0.999046
O19	H21	0.958160
O19	H20	0.986483
B22	F23	1.394600
B22	F24	1.411701
B22	F25	1.401724

Total SCF energy

	Value	Units
Total Energy	-857.97902756	Eh
Nuclear Repulsion	800.99356261	Eh
Electronic Energy	-1658.97259016	Eh
One Electron Energy	-2785.77942093	Eh
Two Electron Energy	1126.80683077	Eh
Potential Energy	-1710.78930405	Eh
Kinetic Energy	852.81027649	Eh
Virial Ratio	2.00606085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06823	-6.97371	0.09453
y	9.25855	-8.21988	1.03866
z	-8.87720	8.86650	-0.01071
μ [Debye]			2.65113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97902756	Eh
Dispersion correction	-0.00962759	Eh
Final Single Point Energy	-857.90080475	Eh
Nuclear Repulsion	800.99356261	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF153_orca
O	0.677945	1.807694	-0.828863
H	1.041913	2.218655	0.035134
H	1.382199	1.111843	-1.210072
H	1.321650	3.643221	1.580548
O	0.472963	1.258630	3.331306
H	1.143314	0.664073	3.676020
O	-1.191790	0.252309	-0.111667
H	-0.134981	1.247600	-0.566384
H	-0.206557	0.668267	2.966601
H	-2.059863	0.587005	0.124416
O	1.506849	2.723803	1.380798
H	1.134628	2.187061	2.127535
O	-1.396759	-2.093898	-2.459323
H	-1.967625	-1.325119	-2.530025
H	-1.332450	-2.246729	-1.503795
O	2.231419	0.052843	-1.618654
H	1.802090	-0.455383	-2.363957
H	2.219650	-0.549618	-0.866607
O	0.961996	-1.305155	-3.450642
H	0.096463	-1.625981	-3.102687
H	1.391182	-2.063187	-3.849713
B	-0.758187	-0.841078	0.772335
F	0.635127	-0.894114	0.744544
F	-1.199558	-0.599063	2.091244
F	-1.284982	-2.065769	0.339380

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	H3	1.060897
O1	H2	1.023647
O1	H8	1.021494
H4	O11	0.958920
O5	H9	0.971229
O5	H6	0.960050
O7	H10	0.959848
O7	B22	1.471382
O11	H12	0.992097
O13	H15	0.969808
O13	H14	0.960160
O16	H18	0.963677
O16	H17	0.999046
O19	H21	0.958160
O19	H20	0.986483
B22	F23	1.394600
B22	F24	1.411701
B22	F25	1.401724

Total SCF energy

	Value	Units
Total Energy	-857.97903392	Eh
Nuclear Repulsion	800.99356261	Eh
Electronic Energy	-1658.97259653	Eh
One Electron Energy	-2785.77983930	Eh
Two Electron Energy	1126.80724277	Eh
Potential Energy	-1710.78970502	Eh
Kinetic Energy	852.81067109	Eh
Virial Ratio	2.00606039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06823	-6.97370	0.09454
y	9.25855	-8.21991	1.03863
z	-8.87720	8.86653	-0.01068
μ [Debye]			2.65105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97903392	Eh
Dispersion correction	-0.00962759	Eh
Final Single Point Energy	-857.90081111	Eh
Nuclear Repulsion	800.99356261	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