/9H2O/9Agua-BF3/acidity/gas CONF32

Title:	/9H2O/9Agua-BF3/acidity/gas CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497900
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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]

30
/9H2O/9Agua-BF3/acidity/gas CONF32_orca
B	-0.587318	-1.200512	0.311686
F	0.710529	-1.114767	0.913033
F	-0.582747	-2.325711	-0.536018
F	-1.531086	-1.406858	1.328144
O	-0.905355	0.009963	-0.408761
H	-0.122113	0.441324	-0.804685
H	1.107433	0.508359	2.108283
H	2.465323	-1.198339	-1.802880
H	-2.014882	1.468915	2.380480
O	0.704808	3.117405	0.504138
H	0.911242	2.557314	1.283007
O	1.159201	1.447886	-1.604626
H	1.123736	2.132516	-0.899752
H	-0.259573	3.098649	0.469325
H	1.919014	0.857910	-1.422395
O	2.901559	-0.631618	-1.132537
H	2.482287	-0.902740	-0.309885
O	1.001353	1.335154	2.591759
H	0.091262	1.269174	2.940948
O	-1.729527	0.951136	3.152707
H	-1.740636	0.047298	2.817240
O	-2.134502	2.078568	0.610179
H	-2.978652	2.176498	0.168523
H	-1.718297	1.259626	0.221394
O	-0.367739	0.119484	-3.545047
H	-1.022710	-0.121819	-2.882412
H	0.187908	0.758248	-3.065344
O	1.270506	-2.110015	-2.828908
H	0.757476	-1.390646	-3.239384
H	0.690272	-2.424499	-2.125388

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.444106
B1	F4	1.402307
B1	F3	1.408792
B1	F2	1.432961
O5	H6	0.977904
H7	O18	0.963635
H8	O16	0.980222
H9	O20	0.972552
O10	H11	0.981302
O10	H14	0.965191
O12	H15	0.979079
O12	H13	0.983272
O16	H17	0.962316
O18	H19	0.977012
O20	H21	0.964150
O22	H24	0.997520
O22	H23	0.957726
O25	H27	0.973077
O25	H26	0.962444
O28	H29	0.974260
O28	H30	0.964631

Total SCF energy

	Value	Units
Total Energy	-1010.05613328	Eh
Nuclear Repulsion	1082.52325427	Eh
Electronic Energy	-2092.57938754	Eh
One Electron Energy	-3574.20966060	Eh
Two Electron Energy	1481.63027305	Eh
Potential Energy	-2014.04217184	Eh
Kinetic Energy	1003.98603857	Eh
Virial Ratio	2.00604600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.57425	-4.92229	-1.34804
y	15.01485	-14.77008	0.24477
z	-5.15718	5.09546	-0.06172
μ [Debye]			3.48600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05613328	Eh
Dispersion correction	-0.01367029	Eh
Final Single Point Energy	-1009.95743393	Eh
Nuclear Repulsion	1082.52325427	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF32_orca
B	-0.587719	-1.200271	0.310163
F	0.709563	-1.115148	0.912694
F	-0.581760	-2.324699	-0.539043
F	-1.532113	-1.408764	1.325774
O	-0.906336	0.010782	-0.409015
H	-0.122589	0.442149	-0.804295
H	1.106573	0.512570	2.106196
H	2.465557	-1.200386	-1.802047
H	-2.010564	1.470029	2.382507
O	0.704515	3.118434	0.505009
H	0.911795	2.552972	1.280182
O	1.158906	1.446020	-1.602469
H	1.121124	2.135032	-0.900941
H	-0.259833	3.098327	0.470458
H	1.917961	0.855369	-1.415252
O	2.901495	-0.631342	-1.134173
H	2.481712	-0.898960	-0.310242
O	1.001789	1.335806	2.596305
H	0.087986	1.274559	2.935913
O	-1.732683	0.948665	3.155329
H	-1.741148	0.046543	2.814997
O	-2.132712	2.080055	0.614180
H	-2.976165	2.176833	0.171131
H	-1.715784	1.261401	0.226273
O	-0.366657	0.116514	-3.546937
H	-1.020710	-0.124119	-2.882834
H	0.187145	0.758441	-3.069668
O	1.270871	-2.111457	-2.830787
H	0.756498	-1.393147	-3.241377
H	0.692063	-2.424295	-2.125216

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.444086
B1	F4	1.402432
B1	F3	1.409086
B1	F2	1.432910
O5	H6	0.978051
H7	O18	0.963797
H8	O16	0.979749
H9	O20	0.972775
O10	H11	0.981634
O10	H14	0.965176
O12	H15	0.979838
O12	H13	0.984026
O16	H17	0.962652
O18	H19	0.976791
O20	H21	0.964221
O22	H24	0.997244
O22	H23	0.957638
O25	H27	0.972909
O25	H26	0.962664
O28	H29	0.974235
O28	H30	0.964737

Total SCF energy

	Value	Units
Total Energy	-1010.05611130	Eh
Nuclear Repulsion	1082.35155403	Eh
Electronic Energy	-2092.40766533	Eh
One Electron Energy	-3573.83673984	Eh
Two Electron Energy	1481.42907451	Eh
Potential Energy	-2014.03855648	Eh
Kinetic Energy	1003.98244519	Eh
Virial Ratio	2.00604957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.57996	-4.92504	-1.34508
y	15.02578	-14.77056	0.25522
z	-5.15235	5.07666	-0.07569
μ [Debye]			3.48523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0561113	Eh
Dispersion correction	-0.01367255	Eh
Final Single Point Energy	-1009.95742202	Eh
Nuclear Repulsion	1082.35155403	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF32_orca
B	-0.587709	-1.199667	0.308885
F	0.709625	-1.114263	0.911203
F	-0.581201	-2.323494	-0.541394
F	-1.531991	-1.409259	1.324438
O	-0.907034	0.011710	-0.409265
H	-0.123292	0.442593	-0.805423
H	1.107703	0.512360	2.107339
H	2.465824	-1.198429	-1.802339
H	-2.014717	1.468917	2.383457
O	0.703225	3.119020	0.503706
H	0.910391	2.556764	1.281217
O	1.157483	1.444455	-1.600412
H	1.122443	2.133894	-0.898986
H	-0.261226	3.100344	0.470723
H	1.918045	0.853801	-1.417363
O	2.900026	-0.630280	-1.132726
H	2.479658	-0.900024	-0.309698
O	1.000521	1.337475	2.593659
H	0.089599	1.272430	2.939468
O	-1.731841	0.948545	3.155095
H	-1.742561	0.046116	2.815460
O	-2.129931	2.081556	0.617330
H	-2.973778	2.178820	0.175163
H	-1.714242	1.263291	0.227781
O	-0.367057	0.113915	-3.548931
H	-1.019273	-0.126407	-2.882790
H	0.188061	0.755743	-3.073334
O	1.271827	-2.112766	-2.831241
H	0.757834	-1.394421	-3.242400
H	0.692366	-2.424817	-2.125810

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.444002
B1	F4	1.402478
B1	F3	1.409256
B1	F2	1.432884
O5	H6	0.978189
H7	O18	0.963748
H8	O16	0.979646
H9	O20	0.972744
O10	H11	0.981617
O10	H14	0.965196
O12	H15	0.980221
O12	H13	0.984151
O16	H17	0.962729
O18	H19	0.976521
O20	H21	0.964285
O22	H24	0.997047
O22	H23	0.957627
O25	H27	0.972775
O25	H26	0.962748
O28	H29	0.974300
O28	H30	0.964771

Total SCF energy

	Value	Units
Total Energy	-1010.05618973	Eh
Nuclear Repulsion	1082.49905655	Eh
Electronic Energy	-2092.55524628	Eh
One Electron Energy	-3574.15669348	Eh
Two Electron Energy	1481.60144719	Eh
Potential Energy	-2014.03794470	Eh
Kinetic Energy	1003.98175497	Eh
Virial Ratio	2.00605034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.58125	-4.92269	-1.34144
y	15.01963	-14.76417	0.25546
z	-5.13434	5.06612	-0.06823
μ [Debye]			3.47528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05618973	Eh
Dispersion correction	-0.01367333	Eh
Final Single Point Energy	-1009.95743445	Eh
Nuclear Repulsion	1082.49905655	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF32_orca
B	-0.588108	-1.197718	0.306962
F	0.709152	-1.112844	0.909622
F	-0.581102	-2.320866	-0.544433
F	-1.532451	-1.408413	1.322218
O	-0.907487	0.014076	-0.410154
H	-0.123602	0.445026	-0.806827
H	1.107408	0.513141	2.107481
H	2.466737	-1.197378	-1.802649
H	-2.013690	1.467952	2.385296
O	0.703678	3.120914	0.503712
H	0.909567	2.560190	1.282523
O	1.156212	1.443454	-1.599279
H	1.120971	2.131131	-0.896541
H	-0.260832	3.102164	0.469768
H	1.916276	0.852070	-1.417234
O	2.898628	-0.629061	-1.131484
H	2.477648	-0.900794	-0.309581
O	0.999443	1.338572	2.592832
H	0.089401	1.271631	2.940986
O	-1.733405	0.946213	3.157060
H	-1.741922	0.044429	2.815673
O	-2.128855	2.082853	0.621421
H	-2.972436	2.180986	0.178839
H	-1.712887	1.265589	0.229649
O	-0.366759	0.109773	-3.550422
H	-1.018503	-0.129488	-2.883513
H	0.188047	0.752628	-3.076243
O	1.274052	-2.114677	-2.831583
H	0.760143	-1.397175	-3.244339
H	0.693461	-2.426441	-2.126953

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.443850
B1	F4	1.402470
B1	F3	1.409391
B1	F2	1.432929
O5	H6	0.978541
H7	O18	0.963617
H8	O16	0.979784
H9	O20	0.972826
O10	H11	0.981503
O10	H14	0.965289
O12	H15	0.980088
O12	H13	0.983861
O16	H17	0.962594
O18	H19	0.976662
O20	H21	0.964278
O22	H24	0.997214
O22	H23	0.957673
O25	H27	0.972583
O25	H26	0.962696
O28	H29	0.974310
O28	H30	0.964773

Total SCF energy

	Value	Units
Total Energy	-1010.05621802	Eh
Nuclear Repulsion	1082.55742722	Eh
Electronic Energy	-2092.61364524	Eh
One Electron Energy	-3574.27605091	Eh
Two Electron Energy	1481.66240567	Eh
Potential Energy	-2014.03886347	Eh
Kinetic Energy	1003.98264545	Eh
Virial Ratio	2.00604948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.58752	-4.92318	-1.33566
y	15.00399	-14.75003	0.25395
z	-5.11909	5.04620	-0.07288
μ [Debye]			3.46076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05621802	Eh
Dispersion correction	-0.01367482	Eh
Final Single Point Energy	-1009.95743467	Eh
Nuclear Repulsion	1082.55742722	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF32_orca
B	-0.588108	-1.197718	0.306962
F	0.709152	-1.112844	0.909622
F	-0.581102	-2.320866	-0.544433
F	-1.532451	-1.408413	1.322218
O	-0.907487	0.014076	-0.410154
H	-0.123602	0.445026	-0.806827
H	1.107408	0.513141	2.107481
H	2.466737	-1.197378	-1.802649
H	-2.013690	1.467952	2.385296
O	0.703678	3.120914	0.503712
H	0.909567	2.560190	1.282523
O	1.156212	1.443454	-1.599279
H	1.120971	2.131131	-0.896541
H	-0.260832	3.102164	0.469768
H	1.916276	0.852070	-1.417234
O	2.898628	-0.629061	-1.131484
H	2.477648	-0.900794	-0.309581
O	0.999443	1.338572	2.592832
H	0.089401	1.271631	2.940986
O	-1.733405	0.946213	3.157060
H	-1.741922	0.044429	2.815673
O	-2.128855	2.082853	0.621421
H	-2.972436	2.180986	0.178839
H	-1.712887	1.265589	0.229649
O	-0.366759	0.109773	-3.550422
H	-1.018503	-0.129488	-2.883513
H	0.188047	0.752628	-3.076243
O	1.274052	-2.114677	-2.831583
H	0.760143	-1.397175	-3.244339
H	0.693461	-2.426441	-2.126953

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.443850
B1	F4	1.402470
B1	F3	1.409391
B1	F2	1.432929
O5	H6	0.978541
H7	O18	0.963617
H8	O16	0.979784
H9	O20	0.972826
O10	H11	0.981503
O10	H14	0.965289
O12	H15	0.980088
O12	H13	0.983861
O16	H17	0.962594
O18	H19	0.976662
O20	H21	0.964278
O22	H24	0.997214
O22	H23	0.957673
O25	H27	0.972583
O25	H26	0.962696
O28	H29	0.974310
O28	H30	0.964773

Total SCF energy

	Value	Units
Total Energy	-1010.05622342	Eh
Nuclear Repulsion	1082.55742722	Eh
Electronic Energy	-2092.61365064	Eh
One Electron Energy	-3574.27624913	Eh
Two Electron Energy	1481.66259849	Eh
Potential Energy	-2014.03922209	Eh
Kinetic Energy	1003.98299867	Eh
Virial Ratio	2.00604913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.58752	-4.92324	-1.33572
y	15.00399	-14.75004	0.25395
z	-5.11909	5.04624	-0.07285
μ [Debye]			3.46091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05622342	Eh
Dispersion correction	-0.01367482	Eh
Final Single Point Energy	-1009.95744007	Eh
Nuclear Repulsion	1082.55742722	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