/9H2O/7H2O-OH-H3O-BF3/gas CONF39

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497720
Program:	Orca 5.0.4 - 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/7H2O-OH-H3O-BF3/gas CONF39_orca
B	0.694665	-1.283302	1.066988
F	0.451419	-2.622519	0.770711
F	-0.436998	-0.516469	0.782659
F	1.018989	-1.161172	2.432141
O	1.788874	-0.744663	0.228267
H	2.619202	-1.182344	0.433469
H	-2.085444	0.939082	1.143510
H	-1.048184	-2.606823	-0.879518
O	-2.459397	1.534835	0.485423
H	-1.244931	2.327029	-0.066587
O	1.074683	-0.802763	-2.376283
H	1.806033	-1.072272	-2.934780
H	-2.708504	0.943956	-0.253956
H	1.405122	-0.786506	-1.447776
O	-1.293101	-2.298512	-1.758913
H	-0.460964	-1.957223	-2.123619
O	1.628391	2.041308	0.675822
H	1.466364	2.008019	1.645796
H	1.815990	1.113445	0.441799
O	1.100078	1.520250	3.280985
H	0.946164	0.572348	3.156916
H	1.832486	1.584268	3.895367
O	-0.548595	1.425680	-2.712118
H	-1.399129	0.963543	-2.598207
H	0.116169	0.710609	-2.709538
O	-0.429760	2.712673	-0.545638
H	0.441359	2.451977	-0.016306
H	-0.416473	2.252183	-1.470158
O	-2.724454	-0.081072	-1.754612
H	-3.553967	-0.270609	-2.196816
H	-2.240057	-0.947657	-1.680448

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	O5	1.480162
B1	F4	1.408455
B1	F2	1.393001
B1	F3	1.396258
O5	H6	0.960790
H7	O9	0.963245
H8	O15	0.963522
O9	H13	0.978710
H10	O26	1.021134
O11	H14	0.985687
O11	H12	0.958867
O15	H16	0.970536
O17	H18	0.983977
O17	H19	0.975136
O20	H22	0.958115
O20	H21	0.968298
O23	H25	0.976342
O23	H24	0.974656
O26	H28	1.032940
O26	H27	1.052142
O29	H31	0.995545
O29	H30	0.958937

Total SCF energy

	Value	Units
Total Energy	-1010.56604988	Eh
Nuclear Repulsion	1108.43232928	Eh
Electronic Energy	-2118.99837916	Eh
One Electron Energy	-3609.77034923	Eh
Two Electron Energy	1490.77197007	Eh
Potential Energy	-2014.97295737	Eh
Kinetic Energy	1004.40690749	Eh
Virial Ratio	2.00613212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73487	4.62149	0.88661
y	11.84863	-12.24981	-0.40118
z	-12.21608	11.52255	-0.69353
μ [Debye]			3.03744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56604988	Eh
Dispersion correction	-0.01371574	Eh
Final Single Point Energy	-1010.46545546	Eh
Nuclear Repulsion	1108.43232928	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF39_orca
B	0.693930	-1.282655	1.068050
F	0.450271	-2.621211	0.770849
F	-0.437241	-0.514921	0.784196
F	1.018124	-1.161215	2.433295
O	1.788459	-0.743529	0.229772
H	2.619018	-1.181740	0.434437
H	-2.088646	0.936175	1.143812
H	-1.047189	-2.607204	-0.879597
O	-2.459551	1.534077	0.486441
H	-1.246685	2.327248	-0.068121
O	1.075372	-0.801051	-2.375559
H	1.805079	-1.073040	-2.934970
H	-2.709243	0.945334	-0.254673
H	1.405559	-0.791384	-1.446527
O	-1.291262	-2.298005	-1.759106
H	-0.459367	-1.955138	-2.123255
O	1.627573	2.040987	0.675097
H	1.468048	2.008395	1.646197
H	1.817121	1.113275	0.441752
O	1.100854	1.520104	3.281879
H	0.946753	0.571894	3.157915
H	1.837649	1.583291	3.892358
O	-0.548195	1.426451	-2.712627
H	-1.399310	0.964314	-2.599201
H	0.116431	0.711354	-2.710208
O	-0.430329	2.712194	-0.545387
H	0.440246	2.449788	-0.015818
H	-0.417386	2.254036	-1.471059
O	-2.724405	-0.081906	-1.754806
H	-3.554641	-0.269148	-2.197374
H	-2.240994	-0.949469	-1.683180

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	O5	1.480324
B1	F4	1.408454
B1	F2	1.392634
B1	F3	1.396258
O5	H6	0.961116
H7	O9	0.962909
H8	O15	0.963697
O9	H13	0.978884
H10	O26	1.020982
O11	H14	0.986011
O11	H12	0.958849
O15	H16	0.970676
O17	H18	0.984655
O17	H19	0.975207
O20	H22	0.958929
O20	H21	0.968616
O23	H25	0.976267
O23	H24	0.975107
O26	H28	1.032930
O26	H27	1.052236
O29	H31	0.995732
O29	H30	0.959280

Total SCF energy

	Value	Units
Total Energy	-1010.56606786	Eh
Nuclear Repulsion	1108.44387523	Eh
Electronic Energy	-2119.00994309	Eh
One Electron Energy	-3609.80691800	Eh
Two Electron Energy	1490.79697491	Eh
Potential Energy	-2014.96728971	Eh
Kinetic Energy	1004.40122184	Eh
Virial Ratio	2.00613783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72985	4.61658	0.88672
y	11.83610	-12.24441	-0.40831
z	-12.23175	11.53057	-0.70117
μ [Debye]			3.05507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56606786	Eh
Dispersion correction	-0.01371366	Eh
Final Single Point Energy	-1010.46545558	Eh
Nuclear Repulsion	1108.44387523	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF39_orca
B	0.693601	-1.282610	1.069420
F	0.449957	-2.620867	0.772043
F	-0.437359	-0.514678	0.785625
F	1.017838	-1.161169	2.434676
O	1.788378	-0.743671	0.231025
H	2.619019	-1.182009	0.435520
H	-2.092423	0.936943	1.144071
H	-1.047656	-2.607049	-0.880296
O	-2.461567	1.534129	0.485221
H	-1.245637	2.324772	-0.066918
O	1.075020	-0.801926	-2.374493
H	1.804663	-1.074090	-2.933897
H	-2.709928	0.944414	-0.255515
H	1.406575	-0.786513	-1.445883
O	-1.290639	-2.297428	-1.759994
H	-0.458751	-1.953308	-2.123115
O	1.627003	2.040795	0.674790
H	1.465903	2.008236	1.645850
H	1.815975	1.112824	0.441649
O	1.103533	1.520187	3.282827
H	0.947417	0.572182	3.158515
H	1.843963	1.580954	3.889587
O	-0.548155	1.426993	-2.713594
H	-1.399167	0.964460	-2.600229
H	0.116903	0.712302	-2.709861
O	-0.430699	2.711259	-0.545099
H	0.441285	2.449758	-0.016946
H	-0.418005	2.254051	-1.471175
O	-2.724877	-0.082164	-1.756617
H	-3.555325	-0.270047	-2.198679
H	-2.240789	-0.949431	-1.683929

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	O5	1.480506
B1	F4	1.408475
B1	F2	1.392382
B1	F3	1.396184
O5	H6	0.961209
H7	O9	0.962799
H8	O15	0.963729
O9	H13	0.978845
H10	O26	1.020859
O11	H14	0.986145
O11	H12	0.958846
O15	H16	0.970728
O17	H18	0.984871
O17	H19	0.975292
O20	H22	0.959212
O20	H21	0.968782
O23	H25	0.976268
O23	H24	0.975197
O26	H28	1.032868
O26	H27	1.052466
O29	H31	0.995880
O29	H30	0.959355

Total SCF energy

	Value	Units
Total Energy	-1010.56604551	Eh
Nuclear Repulsion	1108.34939494	Eh
Electronic Energy	-2118.91544045	Eh
One Electron Energy	-3609.61424905	Eh
Two Electron Energy	1490.69880861	Eh
Potential Energy	-2014.96561105	Eh
Kinetic Energy	1004.39956555	Eh
Virial Ratio	2.00613947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72606	4.61520	0.88914
y	11.83621	-12.24368	-0.40747
z	-12.24360	11.54092	-0.70268
μ [Debye]			3.06111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56604551	Eh
Dispersion correction	-0.01371246	Eh
Final Single Point Energy	-1010.46545796	Eh
Nuclear Repulsion	1108.34939494	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF39_orca
B	0.693227	-1.282323	1.070986
F	0.450097	-2.620666	0.774083
F	-0.437848	-0.514725	0.787138
F	1.017684	-1.160483	2.436202
O	1.788148	-0.743392	0.232352
H	2.618686	-1.181527	0.436940
H	-2.095031	0.937823	1.143698
H	-1.048637	-2.606368	-0.881782
O	-2.464108	1.533580	0.483314
H	-1.247034	2.324412	-0.067402
O	1.075139	-0.800866	-2.373106
H	1.804362	-1.075024	-2.932121
H	-2.711175	0.942386	-0.256503
H	1.405823	-0.786776	-1.444273
O	-1.289762	-2.295838	-1.761517
H	-0.457129	-1.951044	-2.122368
O	1.626325	2.040559	0.674668
H	1.465395	2.008180	1.645504
H	1.814469	1.112279	0.441875
O	1.108208	1.520459	3.283158
H	0.948962	0.573032	3.159053
H	1.851244	1.578284	3.886432
O	-0.548828	1.427938	-2.714788
H	-1.399449	0.965100	-2.601745
H	0.116366	0.713428	-2.711258
O	-0.431261	2.710111	-0.544651
H	0.439953	2.448323	-0.014555
H	-0.416936	2.252239	-1.470157
O	-2.725305	-0.082027	-1.758992
H	-3.555378	-0.271205	-2.200791
H	-2.240128	-0.948571	-1.684823

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	O5	1.480745
B1	F4	1.408521
B1	F2	1.392274
B1	F3	1.396104
O5	H6	0.961047
H7	O9	0.962939
H8	O15	0.963589
O9	H13	0.978714
H10	O26	1.020792
O11	H14	0.986043
O11	H12	0.958867
O15	H16	0.970760
O17	H18	0.984616
O17	H19	0.975343
O20	H22	0.958846
O20	H21	0.968700
O23	H25	0.976227
O23	H24	0.974963
O26	H28	1.032673
O26	H27	1.052876
O29	H31	0.995890
O29	H30	0.959164

Total SCF energy

	Value	Units
Total Energy	-1010.56602794	Eh
Nuclear Repulsion	1108.28884883	Eh
Electronic Energy	-2118.85487677	Eh
One Electron Energy	-3609.48382210	Eh
Two Electron Energy	1490.62894533	Eh
Potential Energy	-2014.96832074	Eh
Kinetic Energy	1004.40229280	Eh
Virial Ratio	2.00613672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72473	4.61418	0.88945
y	11.82887	-12.24234	-0.41346
z	-12.25544	11.55416	-0.70128
μ [Debye]			3.06480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56602794	Eh
Dispersion correction	-0.01371253	Eh
Final Single Point Energy	-1010.46545813	Eh
Nuclear Repulsion	1108.28884883	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF39_orca
B	0.693227	-1.282323	1.070986
F	0.450097	-2.620666	0.774083
F	-0.437848	-0.514725	0.787138
F	1.017684	-1.160483	2.436202
O	1.788148	-0.743392	0.232352
H	2.618686	-1.181527	0.436940
H	-2.095031	0.937823	1.143698
H	-1.048637	-2.606368	-0.881782
O	-2.464108	1.533580	0.483314
H	-1.247034	2.324412	-0.067402
O	1.075139	-0.800866	-2.373106
H	1.804362	-1.075024	-2.932121
H	-2.711175	0.942386	-0.256503
H	1.405823	-0.786776	-1.444273
O	-1.289762	-2.295838	-1.761517
H	-0.457129	-1.951044	-2.122368
O	1.626325	2.040559	0.674668
H	1.465395	2.008180	1.645504
H	1.814469	1.112279	0.441875
O	1.108208	1.520459	3.283158
H	0.948962	0.573032	3.159053
H	1.851244	1.578284	3.886432
O	-0.548828	1.427938	-2.714788
H	-1.399449	0.965100	-2.601745
H	0.116366	0.713428	-2.711258
O	-0.431261	2.710111	-0.544651
H	0.439953	2.448323	-0.014555
H	-0.416936	2.252239	-1.470157
O	-2.725305	-0.082027	-1.758992
H	-3.555378	-0.271205	-2.200791
H	-2.240128	-0.948571	-1.684823

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	O5	1.480745
B1	F4	1.408521
B1	F2	1.392274
B1	F3	1.396104
O5	H6	0.961047
H7	O9	0.962939
H8	O15	0.963589
O9	H13	0.978714
H10	O26	1.020792
O11	H14	0.986043
O11	H12	0.958867
O15	H16	0.970760
O17	H18	0.984616
O17	H19	0.975343
O20	H22	0.958846
O20	H21	0.968700
O23	H25	0.976227
O23	H24	0.974963
O26	H28	1.032673
O26	H27	1.052876
O29	H31	0.995890
O29	H30	0.959164

Total SCF energy

	Value	Units
Total Energy	-1010.56603221	Eh
Nuclear Repulsion	1108.28884883	Eh
Electronic Energy	-2118.85488104	Eh
One Electron Energy	-3609.48432914	Eh
Two Electron Energy	1490.62944811	Eh
Potential Energy	-2014.96860115	Eh
Kinetic Energy	1004.40256894	Eh
Virial Ratio	2.00613645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72473	4.61422	0.88950
y	11.82887	-12.24232	-0.41345
z	-12.25544	11.55412	-0.70132
μ [Debye]			3.06495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56603221	Eh
Dispersion correction	-0.01371253	Eh
Final Single Point Energy	-1010.4654624	Eh
Nuclear Repulsion	1108.28884883	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