/9H2O/9Agua-BF3/gas CONF80

Title:	/9H2O/9Agua-BF3/gas CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498157
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/gas CONF80_orca
B	0.216966	-1.360305	-1.162548
F	0.965258	-0.165479	-1.257124
F	-0.347693	-1.662895	-2.373752
F	1.050455	-2.369460	-0.692264
O	-0.889993	-1.181979	-0.158890
H	-1.747415	-0.818616	-0.544195
H	-0.688803	-0.723872	0.783981
H	-1.403682	2.523073	-0.544859
H	0.635677	2.436489	0.166948
H	3.320070	-0.663743	0.967759
O	-0.522977	-0.066126	1.998494
H	0.239281	0.548870	1.967460
O	-3.007792	-0.110701	-1.173614
H	-2.875694	0.854165	-1.064015
H	-1.319217	0.489406	2.166986
H	-2.971898	-0.297714	-2.114856
O	0.167237	2.552685	-0.682456
H	0.429899	1.775119	-1.189586
O	-2.402008	2.434478	-0.463875
H	-2.782793	3.251151	-0.792863
O	3.396484	0.238954	0.586208
H	3.108648	0.134503	-0.325547
O	2.933624	-2.297821	1.429645
H	3.590039	-2.938744	1.150254
H	2.163329	-2.464416	0.870076
O	-2.730183	1.485218	2.125360
H	-3.525626	0.949445	2.113879
H	-2.702505	1.935844	1.261422
O	1.518424	1.720633	1.595881
H	1.869755	2.265257	2.303047
H	2.282681	1.175680	1.241565

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.412974
B1	F4	1.390778
B1	F3	1.370188
B1	O5	1.504822
O5	H6	1.007802
O5	H7	1.067401
H8	O19	1.005516
H9	O17	0.976947
H10	O21	0.982997
O11	H15	0.985395
O11	H12	0.979908
O13	H16	0.960312
O13	H14	0.980014
O17	H18	0.964770
O19	H20	0.959263
O21	H22	0.961799
O23	H25	0.966554
O23	H24	0.959022
O26	H28	0.974792
O26	H27	0.959122
O29	H31	1.003296
O29	H30	0.959235

Total SCF energy

	Value	Units
Total Energy	-1010.55528307	Eh
Nuclear Repulsion	1086.81030082	Eh
Electronic Energy	-2097.36558389	Eh
One Electron Energy	-3566.60655733	Eh
Two Electron Energy	1469.24097344	Eh
Potential Energy	-2015.01415199	Eh
Kinetic Energy	1004.45886892	Eh
Virial Ratio	2.00606935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37653	3.66199	-0.71454
y	15.21753	-13.78912	1.42841
z	12.98298	-12.88487	0.09811
μ [Debye]			4.06731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55528307	Eh
Dispersion correction	-0.01320278	Eh
Final Single Point Energy	-1010.45953695	Eh
Nuclear Repulsion	1086.81030082	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF80_orca
B	0.217078	-1.360373	-1.162709
F	0.965276	-0.165507	-1.257025
F	-0.347519	-1.662640	-2.374021
F	1.050570	-2.369546	-0.692466
O	-0.889837	-1.181850	-0.159038
H	-1.747266	-0.818480	-0.544346
H	-0.688235	-0.723079	0.783355
H	-1.403577	2.522968	-0.544014
H	0.636061	2.436815	0.166532
H	3.319935	-0.663483	0.968177
O	-0.522784	-0.066479	1.998496
H	0.239033	0.549048	1.967527
O	-3.007687	-0.111160	-1.174136
H	-2.877506	0.853784	-1.062681
H	-1.319385	0.488449	2.167283
H	-2.970716	-0.296486	-2.115751
O	0.167153	2.552826	-0.682666
H	0.429683	1.775151	-1.189859
O	-2.401968	2.434204	-0.464327
H	-2.782515	3.251318	-0.792513
O	3.396606	0.238917	0.586019
H	3.108509	0.133944	-0.325665
O	2.933184	-2.297450	1.429728
H	3.589689	-2.938844	1.151642
H	2.163151	-2.464920	0.870102
O	-2.729444	1.485376	2.125027
H	-3.525304	0.950069	2.116158
H	-2.703561	1.934632	1.260364
O	1.518413	1.720598	1.595610
H	1.869661	2.265185	2.302828
H	2.282838	1.176129	1.240910

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.412940
B1	F4	1.390779
B1	F3	1.370187
B1	O5	1.504821
O5	H6	1.007812
O5	H7	1.067342
H8	O19	1.005492
H9	O17	0.976970
H10	O21	0.982980
O11	H15	0.985397
O11	H12	0.979897
O13	H16	0.960391
O13	H14	0.980044
O17	H18	0.964855
O19	H20	0.959269
O21	H22	0.961866
O23	H25	0.966529
O23	H24	0.959019
O26	H28	0.974753
O26	H27	0.959180
O29	H31	1.003297
O29	H30	0.959222

Total SCF energy

	Value	Units
Total Energy	-1010.55528255	Eh
Nuclear Repulsion	1086.82665561	Eh
Electronic Energy	-2097.38193816	Eh
One Electron Energy	-3566.64219969	Eh
Two Electron Energy	1469.26026153	Eh
Potential Energy	-2015.01399687	Eh
Kinetic Energy	1004.45871432	Eh
Virial Ratio	2.00606951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37917	3.66248	-0.71669
y	15.21793	-13.78892	1.42901
z	12.98812	-12.88516	0.10296
μ [Debye]			4.07189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55528255	Eh
Dispersion correction	-0.01320277	Eh
Final Single Point Energy	-1010.459531	Eh
Nuclear Repulsion	1086.82665561	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF80_orca
B	0.217094	-1.360278	-1.162667
F	0.965310	-0.165408	-1.256832
F	-0.347378	-1.662459	-2.374059
F	1.050548	-2.369496	-0.692450
O	-0.889952	-1.181921	-0.159101
H	-1.747358	-0.818536	-0.544462
H	-0.688567	-0.723475	0.783511
H	-1.403745	2.523020	-0.544974
H	0.635651	2.436726	0.166655
H	3.320032	-0.663668	0.967981
O	-0.522754	-0.066421	1.998414
H	0.239364	0.548728	1.967266
O	-3.007780	-0.110754	-1.173832
H	-2.875928	0.854077	-1.063609
H	-1.319053	0.488944	2.167166
H	-2.971482	-0.297218	-2.115241
O	0.167080	2.552876	-0.682702
H	0.429718	1.775248	-1.189884
O	-2.402027	2.434365	-0.463628
H	-2.783016	3.251044	-0.792376
O	3.396570	0.238851	0.586068
H	3.108568	0.134057	-0.325657
O	2.933125	-2.297595	1.430072
H	3.589567	-2.938772	1.151360
H	2.163008	-2.464554	0.870395
O	-2.729775	1.485080	2.125495
H	-3.525428	0.949543	2.114881
H	-2.702700	1.935336	1.261355
O	1.518447	1.720737	1.595442
H	1.869662	2.265296	2.302699
H	2.282733	1.175744	1.241252

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.412943
B1	F4	1.390781
B1	F3	1.370187
B1	O5	1.504828
O5	H6	1.007818
O5	H7	1.067355
H8	O19	1.005507
H9	O17	0.976963
H10	O21	0.982983
O11	H15	0.985393
O11	H12	0.979899
O13	H16	0.960384
O13	H14	0.980017
O17	H18	0.964841
O19	H20	0.959267
O21	H22	0.961857
O23	H25	0.966537
O23	H24	0.959012
O26	H28	0.974783
O26	H27	0.959154
O29	H31	1.003295
O29	H30	0.959223

Total SCF energy

	Value	Units
Total Energy	-1010.55528752	Eh
Nuclear Repulsion	1086.82338658	Eh
Electronic Energy	-2097.37867410	Eh
One Electron Energy	-3566.63337959	Eh
Two Electron Energy	1469.25470549	Eh
Potential Energy	-2015.01396250	Eh
Kinetic Energy	1004.45867498	Eh
Virial Ratio	2.00606955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37839	3.66316	-0.71524
y	15.21633	-13.78837	1.42796
z	12.98480	-12.88561	0.09919
μ [Debye]			4.06725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55528752	Eh
Dispersion correction	-0.01320301	Eh
Final Single Point Energy	-1010.45953793	Eh
Nuclear Repulsion	1086.82338658	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF80_orca
B	0.217169	-1.360080	-1.162748
F	0.965414	-0.165201	-1.256775
F	-0.347281	-1.662171	-2.374175
F	1.050566	-2.369385	-0.692639
O	-0.889982	-1.182027	-0.159222
H	-1.747401	-0.818626	-0.544564
H	-0.688838	-0.724098	0.783699
H	-1.403945	2.522762	-0.543995
H	0.635802	2.436769	0.166413
H	3.319854	-0.663748	0.968026
O	-0.522537	-0.066389	1.998238
H	0.239640	0.548670	1.966911
O	-3.007629	-0.110885	-1.174284
H	-2.876339	0.853968	-1.063617
H	-1.318738	0.489111	2.166974
H	-2.970784	-0.296859	-2.115740
O	0.166817	2.552907	-0.682712
H	0.429468	1.775451	-1.190103
O	-2.402341	2.434102	-0.463762
H	-2.782918	3.251138	-0.792085
O	3.396629	0.238718	0.586021
H	3.108610	0.133865	-0.325668
O	2.932809	-2.297577	1.430528
H	3.589246	-2.938835	1.151983
H	2.162792	-2.464431	0.870668
O	-2.729583	1.485053	2.125624
H	-3.525399	0.949786	2.115735
H	-2.702752	1.934948	1.261274
O	1.518535	1.720794	1.595241
H	1.869782	2.265411	2.302441
H	2.282859	1.175987	1.240860

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.412957
B1	F4	1.390773
B1	F3	1.370189
B1	O5	1.504842
O5	H6	1.007827
O5	H7	1.067360
H8	O19	1.005531
H9	O17	0.976959
H10	O21	0.982989
O11	H15	0.985387
O11	H12	0.979894
O13	H16	0.960356
O13	H14	0.980013
O17	H18	0.964816
O19	H20	0.959262
O21	H22	0.961835
O23	H25	0.966545
O23	H24	0.959014
O26	H28	0.974796
O26	H27	0.959131
O29	H31	1.003290
O29	H30	0.959226

Total SCF energy

	Value	Units
Total Energy	-1010.55528915	Eh
Nuclear Repulsion	1086.82860212	Eh
Electronic Energy	-2097.38389128	Eh
One Electron Energy	-3566.64414907	Eh
Two Electron Energy	1469.26025779	Eh
Potential Energy	-2015.01410382	Eh
Kinetic Energy	1004.45881467	Eh
Virial Ratio	2.00606941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37882	3.66377	-0.71506
y	15.21506	-13.78652	1.42854
z	12.98672	-12.88587	0.10084
μ [Debye]			4.06863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55528915	Eh
Dispersion correction	-0.01320311	Eh
Final Single Point Energy	-1010.459541	Eh
Nuclear Repulsion	1086.82860212	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF80_orca
B	0.217169	-1.360080	-1.162748
F	0.965414	-0.165201	-1.256775
F	-0.347281	-1.662171	-2.374175
F	1.050566	-2.369385	-0.692639
O	-0.889982	-1.182027	-0.159222
H	-1.747401	-0.818626	-0.544564
H	-0.688838	-0.724098	0.783699
H	-1.403945	2.522762	-0.543995
H	0.635802	2.436769	0.166413
H	3.319854	-0.663748	0.968026
O	-0.522537	-0.066389	1.998238
H	0.239640	0.548670	1.966911
O	-3.007629	-0.110885	-1.174284
H	-2.876339	0.853968	-1.063617
H	-1.318738	0.489111	2.166974
H	-2.970784	-0.296859	-2.115740
O	0.166817	2.552907	-0.682712
H	0.429468	1.775451	-1.190103
O	-2.402341	2.434102	-0.463762
H	-2.782918	3.251138	-0.792085
O	3.396629	0.238718	0.586021
H	3.108610	0.133865	-0.325668
O	2.932809	-2.297577	1.430528
H	3.589246	-2.938835	1.151983
H	2.162792	-2.464431	0.870668
O	-2.729583	1.485053	2.125624
H	-3.525399	0.949786	2.115735
H	-2.702752	1.934948	1.261274
O	1.518535	1.720794	1.595241
H	1.869782	2.265411	2.302441
H	2.282859	1.175987	1.240860

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.412957
B1	F4	1.390773
B1	F3	1.370189
B1	O5	1.504842
O5	H6	1.007827
O5	H7	1.067360
H8	O19	1.005531
H9	O17	0.976959
H10	O21	0.982989
O11	H15	0.985387
O11	H12	0.979894
O13	H16	0.960356
O13	H14	0.980013
O17	H18	0.964816
O19	H20	0.959262
O21	H22	0.961835
O23	H25	0.966545
O23	H24	0.959014
O26	H28	0.974796
O26	H27	0.959131
O29	H31	1.003290
O29	H30	0.959226

Total SCF energy

	Value	Units
Total Energy	-1010.55528156	Eh
Nuclear Repulsion	1086.82860212	Eh
Electronic Energy	-2097.38388368	Eh
One Electron Energy	-3566.64401077	Eh
Two Electron Energy	1469.26012709	Eh
Potential Energy	-2015.01393308	Eh
Kinetic Energy	1004.45865152	Eh
Virial Ratio	2.00606957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37882	3.66376	-0.71507
y	15.21506	-13.78654	1.42851
z	12.98672	-12.88597	0.10074
μ [Debye]			4.06856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55528156	Eh
Dispersion correction	-0.01320311	Eh
Final Single Point Energy	-1010.45953341	Eh
Nuclear Repulsion	1086.82860212	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