/5H2O/5H2O-BF3/gas CONF34

Title:	/5H2O/5H2O-BF3/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495547
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 CONF34_orca
H	1.676357	-0.227276	0.607577
O	-0.517607	1.715552	1.414673
H	-1.346313	1.305542	1.748842
O	-2.650479	0.124407	1.967513
H	-2.509556	-0.409385	1.177143
H	-0.770395	2.209638	0.601836
H	-2.497258	-0.471443	2.703486
O	0.685952	-0.257380	0.618461
H	0.221410	0.637432	0.990631
O	-1.103413	2.654193	-1.059189
H	-0.537401	3.338723	-1.420302
H	-0.851329	1.842021	-1.516483
O	3.289959	-0.535529	0.214649
H	3.465515	-0.090597	-0.618987
H	3.202638	-1.465233	-0.020131
B	0.116748	-0.831757	-0.674740
F	-1.220495	-1.099603	-0.435863
F	0.249309	0.129987	-1.686512
F	0.847261	-1.956799	-0.978884

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	0.990922
O2	H3	0.983123
O2	H6	0.984239
O4	H7	0.959255
O4	H5	0.964094
O8	H9	1.074708
O8	B16	1.525212
O10	H11	0.958829
O10	H12	0.965550
O13	H15	0.962858
O13	H14	0.961110
B16	F19	1.375453
B16	F18	1.402215
B16	F17	1.384566

Total SCF energy

	Value	Units
Total Energy	-705.39824870	Eh
Nuclear Repulsion	560.87344938	Eh
Electronic Energy	-1266.27169808	Eh
One Electron Energy	-2095.95339310	Eh
Two Electron Energy	829.68169502	Eh
Potential Energy	-1406.58427896	Eh
Kinetic Energy	701.18603026	Eh
Virial Ratio	2.00600728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28880	0.76641	1.05521
y	9.60137	-9.05038	0.55099
z	7.84941	-7.65689	0.19252
μ [Debye]			3.06507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.3982487	Eh
Dispersion correction	-0.00678672	Eh
Final Single Point Energy	-705.33878952	Eh
Nuclear Repulsion	560.87344938	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF34_orca
H	1.676268	-0.227224	0.607547
O	-0.517726	1.715561	1.414833
H	-1.346090	1.305254	1.749552
O	-2.650737	0.124414	1.968579
H	-2.510398	-0.407650	1.176863
H	-0.771281	2.209403	0.602133
H	-2.495223	-0.472635	2.703211
O	0.685840	-0.257085	0.618191
H	0.221517	0.638166	0.989511
O	-1.103165	2.653754	-1.058909
H	-0.538894	3.339210	-1.421080
H	-0.851013	1.842091	-1.517071
O	3.289941	-0.536132	0.215302
H	3.467606	-0.090992	-0.617878
H	3.201068	-1.465557	-0.020191
B	0.116828	-0.831704	-0.674972
F	-1.220427	-1.099640	-0.436156
F	0.249365	0.129964	-1.686819
F	0.847425	-1.956707	-0.978929

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	0.990935
O2	H3	0.983146
O2	H6	0.984201
O4	H7	0.959342
O4	H5	0.964158
O8	H9	1.074685
O8	B16	1.525199
O10	H11	0.958864
O10	H12	0.965552
O13	H15	0.962905
O13	H14	0.961199
B16	F19	1.375425
B16	F18	1.402215
B16	F17	1.384584

Total SCF energy

	Value	Units
Total Energy	-705.39822735	Eh
Nuclear Repulsion	560.86037439	Eh
Electronic Energy	-1266.25860174	Eh
One Electron Energy	-2095.92735786	Eh
Two Electron Energy	829.66875612	Eh
Potential Energy	-1406.58352570	Eh
Kinetic Energy	701.18529834	Eh
Virial Ratio	2.00600830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28829	0.76706	1.05535
y	9.60226	-9.04939	0.55287
z	7.84872	-7.65961	0.18911
μ [Debye]			3.06622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39822735	Eh
Dispersion correction	-0.00678638	Eh
Final Single Point Energy	-705.33876836	Eh
Nuclear Repulsion	560.86037439	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF34_orca
H	1.676315	-0.227129	0.607424
O	-0.517711	1.715627	1.414647
H	-1.346242	1.305573	1.749217
O	-2.650273	0.124314	1.967987
H	-2.509498	-0.408941	1.177197
H	-0.770904	2.209481	0.601816
H	-2.496132	-0.471867	2.703593
O	0.685900	-0.257106	0.618129
H	0.221442	0.637795	0.990177
O	-1.103813	2.654059	-1.059307
H	-0.538402	3.338984	-1.420655
H	-0.851337	1.842049	-1.516689
O	3.290014	-0.536207	0.215327
H	3.467075	-0.091245	-0.618036
H	3.201629	-1.465763	-0.019807
B	0.116758	-0.831496	-0.675076
F	-1.220453	-1.099516	-0.436126
F	0.249152	0.130311	-1.686808
F	0.847383	-1.956432	-0.979292

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	0.990926
O2	H3	0.983130
O2	H6	0.984222
O4	H7	0.959327
O4	H5	0.964120
O8	H9	1.074704
O8	B16	1.525197
O10	H11	0.958845
O10	H12	0.965558
O13	H15	0.962899
O13	H14	0.961164
B16	F19	1.375442
B16	F18	1.402213
B16	F17	1.384581

Total SCF energy

	Value	Units
Total Energy	-705.39826124	Eh
Nuclear Repulsion	560.86579101	Eh
Electronic Energy	-1266.26405225	Eh
One Electron Energy	-2095.93825665	Eh
Two Electron Energy	829.67420440	Eh
Potential Energy	-1406.58406785	Eh
Kinetic Energy	701.18580661	Eh
Virial Ratio	2.00600762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28920	0.76661	1.05581
y	9.59968	-9.04850	0.55118
z	7.85155	-7.65917	0.19239
μ [Debye]			3.06657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39826124	Eh
Dispersion correction	-0.00678653	Eh
Final Single Point Energy	-705.33879943	Eh
Nuclear Repulsion	560.86579101	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF34_orca
H	1.676284	-0.227072	0.607443
O	-0.517712	1.715762	1.414612
H	-1.346289	1.305680	1.749023
O	-2.650088	0.124154	1.968421
H	-2.509795	-0.408542	1.177183
H	-0.770755	2.209775	0.601823
H	-2.495084	-0.472454	2.703469
O	0.685868	-0.256941	0.617979
H	0.221399	0.637846	0.990295
O	-1.104004	2.653927	-1.059214
H	-0.539284	3.339159	-1.421042
H	-0.851607	1.842079	-1.516925
O	3.290015	-0.536754	0.215772
H	3.467570	-0.091559	-0.617336
H	3.201416	-1.466188	-0.019725
B	0.116775	-0.831301	-0.675262
F	-1.220472	-1.099242	-0.436418
F	0.249299	0.130456	-1.687020
F	0.847367	-1.956295	-0.979362

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	0.990922
O2	H3	0.983127
O2	H6	0.984228
O4	H7	0.959303
O4	H5	0.964108
O8	H9	1.074707
O8	B16	1.525198
O10	H11	0.958838
O10	H12	0.965557
O13	H15	0.962889
O13	H14	0.961142
B16	F19	1.375446
B16	F18	1.402210
B16	F17	1.384582

Total SCF energy

	Value	Units
Total Energy	-705.39823481	Eh
Nuclear Repulsion	560.86168075	Eh
Electronic Energy	-1266.25991556	Eh
One Electron Energy	-2095.93033351	Eh
Two Electron Energy	829.67041796	Eh
Potential Energy	-1406.58385350	Eh
Kinetic Energy	701.18561869	Eh
Virial Ratio	2.00600785

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28894	0.76669	1.05563
y	9.59866	-9.04679	0.55188
z	7.85223	-7.66096	0.19126
μ [Debye]			3.06653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39823481	Eh
Dispersion correction	-0.00678636	Eh
Final Single Point Energy	-705.33877732	Eh
Nuclear Repulsion	560.86168075	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF34_orca
H	1.676233	-0.227021	0.607379
O	-0.517712	1.716164	1.414436
H	-1.345606	1.305520	1.749883
O	-2.649671	0.123836	1.968592
H	-2.508909	-0.408540	1.177214
H	-0.771998	2.209671	0.601744
H	-2.494058	-0.472853	2.703450
O	0.685804	-0.256409	0.617549
H	0.221559	0.638735	0.989263
O	-1.104829	2.653955	-1.059458
H	-0.540393	3.339465	-1.421196
H	-0.851835	1.842183	-1.516974
O	3.290039	-0.537657	0.216621
H	3.469053	-0.092693	-0.616295
H	3.200350	-1.466966	-0.018976
B	0.116746	-0.830904	-0.675635
F	-1.220508	-1.098777	-0.436776
F	0.249305	0.130738	-1.687483
F	0.847329	-1.955956	-0.979624

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	0.990917
O2	H3	0.983139
O2	H6	0.984215
O4	H7	0.959307
O4	H5	0.964115
O8	H9	1.074699
O8	B16	1.525187
O10	H11	0.958836
O10	H12	0.965557
O13	H15	0.962894
O13	H14	0.961139
B16	F19	1.375465
B16	F18	1.402200
B16	F17	1.384579

Total SCF energy

	Value	Units
Total Energy	-705.39824738	Eh
Nuclear Repulsion	560.85693186	Eh
Electronic Energy	-1266.25517924	Eh
One Electron Energy	-2095.91974933	Eh
Two Electron Energy	829.66457008	Eh
Potential Energy	-1406.58393194	Eh
Kinetic Energy	701.18568455	Eh
Virial Ratio	2.00600777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28983	0.76700	1.05683
y	9.59547	-9.04426	0.55121
z	7.85549	-7.66341	0.19208
μ [Debye]			3.06876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39824738	Eh
Dispersion correction	-0.00678639	Eh
Final Single Point Energy	-705.33878594	Eh
Nuclear Repulsion	560.85693186	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF34_orca
H	1.676246	-0.226947	0.607304
O	-0.517715	1.716164	1.414496
H	-1.346065	1.305886	1.749224
O	-2.649246	0.123694	1.968777
H	-2.508952	-0.408743	1.177336
H	-0.771182	2.210009	0.601754
H	-2.493751	-0.473077	2.703615
O	0.685821	-0.256345	0.617442
H	0.221512	0.638714	0.989296
O	-1.105025	2.653991	-1.059328
H	-0.540753	3.339468	-1.421400
H	-0.852482	1.842242	-1.517138
O	3.290067	-0.538013	0.217002
H	3.469109	-0.093113	-0.615961
H	3.200400	-1.467353	-0.018509
B	0.116772	-0.830722	-0.675801
F	-1.220405	-1.098912	-0.436851
F	0.249014	0.131132	-1.687475
F	0.847536	-1.955583	-0.980064

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	0.990913
O2	H3	0.983125
O2	H6	0.984214
O4	H7	0.959323
O4	H5	0.964132
O8	H9	1.074704
O8	B16	1.525190
O10	H11	0.958842
O10	H12	0.965559
O13	H15	0.962901
O13	H14	0.961155
B16	F19	1.375465
B16	F18	1.402189
B16	F17	1.384581

Total SCF energy

	Value	Units
Total Energy	-705.39824341	Eh
Nuclear Repulsion	560.85835535	Eh
Electronic Energy	-1266.25659876	Eh
One Electron Energy	-2095.92369507	Eh
Two Electron Energy	829.66709631	Eh
Potential Energy	-1406.58388136	Eh
Kinetic Energy	701.18563796	Eh
Virial Ratio	2.00600783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28933	0.76675	1.05608
y	9.59409	-9.04280	0.55128
z	7.85616	-7.66480	0.19136
μ [Debye]			3.06688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39824341	Eh
Dispersion correction	-0.00678629	Eh
Final Single Point Energy	-705.33878133	Eh
Nuclear Repulsion	560.85835535	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF34_orca
H	1.676234	-0.226886	0.607251
O	-0.517727	1.716535	1.414144
H	-1.345993	1.306248	1.749054
O	-2.648540	0.123341	1.969198
H	-2.508524	-0.408793	1.177492
H	-0.771365	2.210224	0.601365
H	-2.492314	-0.473594	2.703760
O	0.685803	-0.256005	0.617088
H	0.221458	0.638800	0.989561
O	-1.106047	2.653999	-1.059624
H	-0.542077	3.339770	-1.421625
H	-0.852985	1.842380	-1.517371
O	3.290040	-0.539209	0.218008
H	3.469965	-0.094014	-0.614621
H	3.200040	-1.468394	-0.017991
B	0.116774	-0.830191	-0.676245
F	-1.220407	-1.098433	-0.437357
F	0.249022	0.131759	-1.687803
F	0.847543	-1.955047	-0.980571

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	0.990908
O2	H3	0.983120
O2	H6	0.984211
O4	H7	0.959333
O4	H5	0.964142
O8	H9	1.074722
O8	B16	1.525186
O10	H11	0.958848
O10	H12	0.965556
O13	H15	0.962902
O13	H14	0.961167
B16	F19	1.375478
B16	F18	1.402172
B16	F17	1.384585

Total SCF energy

	Value	Units
Total Energy	-705.39824392	Eh
Nuclear Repulsion	560.85534620	Eh
Electronic Energy	-1266.25359012	Eh
One Electron Energy	-2095.91807426	Eh
Two Electron Energy	829.66448414	Eh
Potential Energy	-1406.58378734	Eh
Kinetic Energy	701.18554342	Eh
Virial Ratio	2.00600797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28984	0.76714	1.05698
y	9.59005	-9.03900	0.55105
z	7.85984	-7.66775	0.19209
μ [Debye]			3.06892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39824392	Eh
Dispersion correction	-0.00678619	Eh
Final Single Point Energy	-705.33878241	Eh
Nuclear Repulsion	560.8553462	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF34_orca
H	1.676234	-0.226886	0.607251
O	-0.517727	1.716535	1.414144
H	-1.345993	1.306248	1.749054
O	-2.648540	0.123341	1.969198
H	-2.508524	-0.408793	1.177492
H	-0.771365	2.210224	0.601365
H	-2.492314	-0.473594	2.703760
O	0.685803	-0.256005	0.617088
H	0.221458	0.638800	0.989561
O	-1.106047	2.653999	-1.059624
H	-0.542077	3.339770	-1.421625
H	-0.852985	1.842380	-1.517371
O	3.290040	-0.539209	0.218008
H	3.469965	-0.094014	-0.614621
H	3.200040	-1.468394	-0.017991
B	0.116774	-0.830191	-0.676245
F	-1.220407	-1.098433	-0.437357
F	0.249022	0.131759	-1.687803
F	0.847543	-1.955047	-0.980571

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	0.990908
O2	H3	0.983120
O2	H6	0.984211
O4	H7	0.959333
O4	H5	0.964142
O8	H9	1.074722
O8	B16	1.525186
O10	H11	0.958848
O10	H12	0.965556
O13	H15	0.962902
O13	H14	0.961167
B16	F19	1.375478
B16	F18	1.402172
B16	F17	1.384585

Total SCF energy

	Value	Units
Total Energy	-705.39824281	Eh
Nuclear Repulsion	560.85534620	Eh
Electronic Energy	-1266.25358901	Eh
One Electron Energy	-2095.91802216	Eh
Two Electron Energy	829.66443315	Eh
Potential Energy	-1406.58372936	Eh
Kinetic Energy	701.18548654	Eh
Virial Ratio	2.00600805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28984	0.76711	1.05696
y	9.59005	-9.03898	0.55107
z	7.85984	-7.66780	0.19204
μ [Debye]			3.06886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39824281	Eh
Dispersion correction	-0.00678619	Eh
Final Single Point Energy	-705.3387813	Eh
Nuclear Repulsion	560.8553462	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