/7H2O/7H2O-BF3/gas CONF29

Title:	/7H2O/7H2O-BF3/gas CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496549
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF29_orca
O	0.181004	1.930360	1.537186
H	0.890205	1.382733	2.054077
H	0.516033	2.082898	0.582994
H	2.065879	-0.250539	2.064646
O	2.268524	-0.131493	-1.574939
H	1.565626	-0.631734	-2.067715
O	-1.823521	0.529631	1.159781
H	-0.691404	1.362421	1.437149
H	3.030112	-0.069110	-2.155313
H	-2.697914	0.904139	1.283407
O	1.925571	0.532070	2.670471
H	1.705974	0.179509	3.535705
O	2.066529	-1.419083	0.947997
H	1.130729	-1.622050	0.826350
H	2.335350	-1.029600	0.099528
O	0.851926	2.117205	-0.912067
H	1.457561	1.383058	-1.151108
H	0.020712	1.897638	-1.345723
O	0.228934	-1.328150	-2.742763
H	0.104013	-2.231372	-2.441883
H	-0.509456	-0.839811	-2.344413
B	-1.797361	-0.478508	0.094141
F	-0.722648	-1.345826	0.348248
F	-2.988444	-1.155002	0.018936
F	-1.534670	0.154130	-1.165212

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	1.022739
O1	H8	1.045781
O1	H2	1.034426
H4	O11	0.999593
O5	H9	0.959553
O5	H6	0.993547
O7	H10	0.959220
O7	B22	1.467180
O11	H12	0.959767
O13	H14	0.965254
O13	H15	0.971525
O16	H17	0.981278
O16	H18	0.962904
O19	H20	0.960179
O19	H21	0.970761
B22	F25	1.433599
B22	F24	1.371852
B22	F23	1.404215

Total SCF energy

	Value	Units
Total Energy	-857.98469608	Eh
Nuclear Repulsion	818.59203757	Eh
Electronic Energy	-1676.57673365	Eh
One Electron Energy	-2820.55887335	Eh
Two Electron Energy	1143.98213969	Eh
Potential Energy	-1710.79260400	Eh
Kinetic Energy	852.80790793	Eh
Virial Ratio	2.00607029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.39713	-16.33694	1.06019
y	5.50846	-5.27201	0.23646
z	0.85816	-0.91225	-0.05409
μ [Debye]			2.76442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98469608	Eh
Dispersion correction	-0.0102097	Eh
Final Single Point Energy	-857.90434407	Eh
Nuclear Repulsion	818.59203757	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF29_orca
O	0.181011	1.930905	1.537697
H	0.888001	1.380663	2.055394
H	0.517069	2.082487	0.583694
H	2.067271	-0.249953	2.065359
O	2.267072	-0.136389	-1.572791
H	1.561804	-0.624915	-2.074062
O	-1.822958	0.528709	1.159571
H	-0.692122	1.365358	1.436173
H	3.029110	-0.070136	-2.152118
H	-2.698333	0.901248	1.285722
O	1.926080	0.533219	2.670774
H	1.706351	0.181379	3.535949
O	2.068437	-1.420251	0.949760
H	1.131646	-1.621652	0.827747
H	2.338096	-1.031614	0.100896
O	0.852104	2.117029	-0.911457
H	1.457194	1.382723	-1.151180
H	0.020112	1.898051	-1.345322
O	0.227863	-1.330813	-2.742378
H	0.100445	-2.233349	-2.439650
H	-0.510000	-0.839159	-2.346593
B	-1.796265	-0.477581	0.092180
F	-0.719947	-1.343363	0.344643
F	-2.986287	-1.156187	0.015961
F	-1.534486	0.157104	-1.166489

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	1.022758
O1	H8	1.045233
O1	H2	1.034703
H4	O11	0.999910
O5	H9	0.959537
O5	H6	0.993646
O7	H10	0.959677
O7	B22	1.467193
O11	H12	0.959479
O13	H14	0.965933
O13	H15	0.971764
O16	H17	0.981227
O16	H18	0.963536
O19	H20	0.960443
O19	H21	0.970985
B22	F25	1.433737
B22	F24	1.372031
B22	F23	1.404200

Total SCF energy

	Value	Units
Total Energy	-857.98471931	Eh
Nuclear Repulsion	818.61619976	Eh
Electronic Energy	-1676.60091908	Eh
One Electron Energy	-2820.61516921	Eh
Two Electron Energy	1144.01425013	Eh
Potential Energy	-1710.78728865	Eh
Kinetic Energy	852.80256933	Eh
Virial Ratio	2.00607661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37972	-16.32549	1.05423
y	5.50829	-5.26097	0.24732
z	0.87494	-0.92941	-0.05446
μ [Debye]			2.75587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98471931	Eh
Dispersion correction	-0.01020968	Eh
Final Single Point Energy	-857.90434936	Eh
Nuclear Repulsion	818.61619976	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF29_orca
O	0.180776	1.931723	1.538301
H	0.889124	1.382186	2.055358
H	0.515734	2.083771	0.583958
H	2.067730	-0.249495	2.065693
O	2.265789	-0.136376	-1.572603
H	1.561539	-0.632441	-2.067783
O	-1.822635	0.527990	1.159294
H	-0.691099	1.364919	1.437343
H	3.026567	-0.072681	-2.153822
H	-2.698624	0.898851	1.287307
O	1.925851	0.533909	2.670895
H	1.705467	0.182434	3.535958
O	2.069988	-1.420258	0.950673
H	1.132983	-1.621857	0.828814
H	2.339220	-1.032810	0.100967
O	0.851087	2.117793	-0.911148
H	1.456204	1.383204	-1.149480
H	0.018908	1.897700	-1.344548
O	0.227147	-1.330005	-2.743742
H	0.098677	-2.232605	-2.441292
H	-0.510762	-0.837787	-2.348718
B	-1.794972	-0.476677	0.090487
F	-0.717331	-1.341194	0.341691
F	-2.984040	-1.157023	0.013230
F	-1.534056	0.160242	-1.167345

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	1.022783
O1	H8	1.044809
O1	H2	1.034938
H4	O11	1.000060
O5	H9	0.959508
O5	H6	0.993605
O7	H10	0.959834
O7	B22	1.467130
O11	H12	0.959394
O13	H14	0.966163
O13	H15	0.971906
O16	H17	0.981117
O16	H18	0.963742
O19	H20	0.960556
O19	H21	0.970995
B22	F25	1.433836
B22	F24	1.372123
B22	F23	1.404209

Total SCF energy

	Value	Units
Total Energy	-857.98474812	Eh
Nuclear Repulsion	818.66381741	Eh
Electronic Energy	-1676.64856552	Eh
One Electron Energy	-2820.71133263	Eh
Two Electron Energy	1144.06276710	Eh
Potential Energy	-1710.78552605	Eh
Kinetic Energy	852.80077794	Eh
Virial Ratio	2.00607876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.36496	-16.31331	1.05165
y	5.48999	-5.25220	0.23779
z	0.89590	-0.94288	-0.04698
μ [Debye]			2.74316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98474812	Eh
Dispersion correction	-0.01021113	Eh
Final Single Point Energy	-857.90436153	Eh
Nuclear Repulsion	818.66381741	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF29_orca
O	0.180591	1.933022	1.539025
H	0.890723	1.384318	2.054996
H	0.514186	2.085389	0.584143
H	2.067863	-0.248852	2.065968
O	2.263928	-0.139458	-1.571522
H	1.559008	-0.635534	-2.065976
O	-1.822605	0.527398	1.158857
H	-0.690023	1.365021	1.439238
H	3.023948	-0.076058	-2.153813
H	-2.699402	0.894989	1.288603
O	1.924746	0.534546	2.670779
H	1.703923	0.183268	3.536008
O	2.071977	-1.420646	0.952921
H	1.135565	-1.623004	0.830822
H	2.340163	-1.032955	0.103050
O	0.849947	2.117456	-0.910700
H	1.454324	1.381966	-1.147737
H	0.017695	1.896605	-1.342905
O	0.224787	-1.330082	-2.746208
H	0.095206	-2.231733	-2.441940
H	-0.512343	-0.836486	-2.351972
B	-1.791806	-0.475046	0.088423
F	-0.711824	-1.337223	0.338152
F	-2.978818	-1.158751	0.009309
F	-1.532480	0.165359	-1.168032

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	1.022889
O1	H8	1.044295
O1	H2	1.035176
H4	O11	0.999996
O5	H9	0.959538
O5	H6	0.993724
O7	H10	0.959547
O7	B22	1.466858
O11	H12	0.959573
O13	H14	0.965777
O13	H15	0.971858
O16	H17	0.981022
O16	H18	0.963442
O19	H20	0.960388
O19	H21	0.970783
B22	F25	1.433893
B22	F24	1.372118
B22	F23	1.404306

Total SCF energy

	Value	Units
Total Energy	-857.98479804	Eh
Nuclear Repulsion	818.84477318	Eh
Electronic Energy	-1676.82957123	Eh
One Electron Energy	-2821.07124863	Eh
Two Electron Energy	1144.24167741	Eh
Potential Energy	-1710.78704737	Eh
Kinetic Energy	852.80224932	Eh
Virial Ratio	2.00607708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.33178	-16.28467	1.04711
y	5.47033	-5.23564	0.23469
z	0.92046	-0.95968	-0.03922
μ [Debye]			2.72939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98479804	Eh
Dispersion correction	-0.01021535	Eh
Final Single Point Energy	-857.90436438	Eh
Nuclear Repulsion	818.84477318	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF29_orca
O	0.180591	1.933022	1.539025
H	0.890723	1.384318	2.054996
H	0.514186	2.085389	0.584143
H	2.067863	-0.248852	2.065968
O	2.263928	-0.139458	-1.571522
H	1.559008	-0.635534	-2.065976
O	-1.822605	0.527398	1.158857
H	-0.690023	1.365021	1.439238
H	3.023948	-0.076058	-2.153813
H	-2.699402	0.894989	1.288603
O	1.924746	0.534546	2.670779
H	1.703923	0.183268	3.536008
O	2.071977	-1.420646	0.952921
H	1.135565	-1.623004	0.830822
H	2.340163	-1.032955	0.103050
O	0.849947	2.117456	-0.910700
H	1.454324	1.381966	-1.147737
H	0.017695	1.896605	-1.342905
O	0.224787	-1.330082	-2.746208
H	0.095206	-2.231733	-2.441940
H	-0.512343	-0.836486	-2.351972
B	-1.791806	-0.475046	0.088423
F	-0.711824	-1.337223	0.338152
F	-2.978818	-1.158751	0.009309
F	-1.532480	0.165359	-1.168032

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	1.022889
O1	H8	1.044295
O1	H2	1.035176
H4	O11	0.999996
O5	H9	0.959538
O5	H6	0.993724
O7	H10	0.959547
O7	B22	1.466858
O11	H12	0.959573
O13	H14	0.965777
O13	H15	0.971858
O16	H17	0.981022
O16	H18	0.963442
O19	H20	0.960388
O19	H21	0.970783
B22	F25	1.433893
B22	F24	1.372118
B22	F23	1.404306

Total SCF energy

	Value	Units
Total Energy	-857.98480607	Eh
Nuclear Repulsion	818.84477318	Eh
Electronic Energy	-1676.82957926	Eh
One Electron Energy	-2821.07176181	Eh
Two Electron Energy	1144.24218255	Eh
Potential Energy	-1710.78758615	Eh
Kinetic Energy	852.80278008	Eh
Virial Ratio	2.00607646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.33178	-16.28467	1.04711
y	5.47033	-5.23562	0.23470
z	0.92046	-0.95971	-0.03925
μ [Debye]			2.72940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98480607	Eh
Dispersion correction	-0.01021535	Eh
Final Single Point Energy	-857.90437241	Eh
Nuclear Repulsion	818.84477318	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