/5H2O/5H2O-BF3/gas CONF11

Title:	/5H2O/5H2O-BF3/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495467
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF11_orca
H	1.516939	-0.297515	0.261129
O	0.574000	2.653467	0.163128
H	-0.033906	2.939143	-0.561096
O	0.350001	-2.541799	2.227903
H	0.216548	-3.180271	1.521535
H	0.068279	2.763673	0.974083
H	-0.362961	-1.905215	2.097893
O	0.852016	0.165451	-0.354212
H	0.796070	1.154339	-0.130602
O	-1.229158	3.013846	-1.775943
H	-0.898469	3.214536	-2.653445
H	-1.484479	2.081956	-1.803893
O	2.387646	-1.052278	1.287615
H	2.796864	-0.530278	1.982461
H	1.753656	-1.666654	1.727059
B	-0.511897	-0.528889	-0.497517
F	-0.260420	-1.846101	-0.780851
F	-1.209059	-0.396192	0.698814
F	-1.178069	0.128586	-1.520583

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	1.017401
O2	H6	0.962054
O2	H3	0.987755
O4	H5	0.961463
O4	H7	0.964602
O8	H9	1.015397
O8	B16	1.537174
O10	H11	0.958979
O10	H12	0.966638
O13	H14	0.960601
O13	H15	0.986160
B16	F19	1.386623
B16	F18	1.390989
B16	F17	1.370608

Total SCF energy

	Value	Units
Total Energy	-705.40177939	Eh
Nuclear Repulsion	558.28467504	Eh
Electronic Energy	-1263.68645443	Eh
One Electron Energy	-2090.67796753	Eh
Two Electron Energy	826.99151310	Eh
Potential Energy	-1406.59109272	Eh
Kinetic Energy	701.18931334	Eh
Virial Ratio	2.00600760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14984	-6.62614	0.52371
y	6.88654	-5.88527	1.00127
z	5.37317	-4.70539	0.66778
μ [Debye]			3.33619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40177939	Eh
Dispersion correction	-0.00675747	Eh
Final Single Point Energy	-705.3421171	Eh
Nuclear Repulsion	558.28467504	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF11_orca
H	1.517904	-0.297638	0.258722
O	0.574027	2.654182	0.163334
H	-0.038143	2.938741	-0.557302
O	0.346090	-2.536952	2.226621
H	0.216622	-3.179431	1.522963
H	0.075844	2.770177	0.976667
H	-0.366959	-1.902993	2.088067
O	0.852966	0.166314	-0.355650
H	0.794115	1.154646	-0.127044
O	-1.230769	3.008463	-1.774938
H	-0.895305	3.208348	-2.651223
H	-1.482819	2.075918	-1.802777
O	2.387376	-1.050870	1.287597
H	2.797625	-0.531803	1.982270
H	1.749482	-1.661359	1.725940
B	-0.509704	-0.529488	-0.498342
F	-0.260937	-1.846371	-0.786180
F	-1.202075	-0.399717	0.702883
F	-1.181744	0.129639	-1.518091

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	1.017274
O2	H6	0.960808
O2	H3	0.987442
O4	H5	0.961601
O4	H7	0.964127
O8	H9	1.016132
O8	B16	1.536675
O10	H11	0.959357
O10	H12	0.966408
O13	H14	0.959325
O13	H15	0.985774
B16	F19	1.387795
B16	F18	1.392537
B16	F17	1.370736

Total SCF energy

	Value	Units
Total Energy	-705.40196174	Eh
Nuclear Repulsion	558.43005254	Eh
Electronic Energy	-1263.83201428	Eh
One Electron Energy	-2090.95536420	Eh
Two Electron Energy	827.12334992	Eh
Potential Energy	-1406.59195434	Eh
Kinetic Energy	701.18999260	Eh
Virial Ratio	2.00600689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14539	-6.61259	0.53279
y	6.89110	-5.88931	1.00179
z	5.37405	-4.70635	0.66770
μ [Debye]			3.34637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40196174	Eh
Dispersion correction	-0.00676231	Eh
Final Single Point Energy	-705.34217091	Eh
Nuclear Repulsion	558.43005254	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF11_orca
H	1.520211	-0.293145	0.255263
O	0.573845	2.654455	0.165186
H	-0.043979	2.935428	-0.551846
O	0.336994	-2.526843	2.223546
H	0.215488	-3.179384	1.527346
H	0.087496	2.782443	0.982942
H	-0.375371	-1.896267	2.066060
O	0.855242	0.169346	-0.359956
H	0.792162	1.157773	-0.127704
O	-1.234397	2.997315	-1.771663
H	-0.889768	3.193921	-2.645544
H	-1.480464	2.063046	-1.797583
O	2.384655	-1.049134	1.286658
H	2.799121	-0.535360	1.981482
H	1.742399	-1.655280	1.723987
B	-0.504692	-0.529679	-0.498449
F	-0.259041	-1.845242	-0.794178
F	-1.189876	-0.405182	0.710605
F	-1.186433	0.131592	-1.512567

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	1.017141
O2	H6	0.960021
O2	H3	0.987313
O4	H5	0.961908
O4	H7	0.964309
O8	H9	1.017304
O8	B16	1.535330
O10	H11	0.959735
O10	H12	0.966478
O13	H14	0.958398
O13	H15	0.985476
B16	F19	1.389419
B16	F18	1.395274
B16	F17	1.370586

Total SCF energy

	Value	Units
Total Energy	-705.40234659	Eh
Nuclear Repulsion	558.88406903	Eh
Electronic Energy	-1264.28641562	Eh
One Electron Energy	-2091.84816687	Eh
Two Electron Energy	827.56175125	Eh
Potential Energy	-1406.58926310	Eh
Kinetic Energy	701.18691651	Eh
Virial Ratio	2.00601185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.13100	-6.57877	0.55223
y	6.89160	-5.89028	1.00132
z	5.36575	-4.70108	0.66467
μ [Debye]			3.36188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40234659	Eh
Dispersion correction	-0.00677479	Eh
Final Single Point Energy	-705.34222815	Eh
Nuclear Repulsion	558.88406903	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF11_orca
H	1.521711	-0.290320	0.253635
O	0.574372	2.655019	0.163896
H	-0.048705	2.934318	-0.549506
O	0.330954	-2.522189	2.221470
H	0.213203	-3.181366	1.530910
H	0.096659	2.788926	0.986123
H	-0.378596	-1.890911	2.051669
O	0.857078	0.172024	-0.362139
H	0.791634	1.159956	-0.126295
O	-1.236426	2.990314	-1.769543
H	-0.888179	3.182738	-2.642825
H	-1.481182	2.055310	-1.791922
O	2.381967	-1.048727	1.286115
H	2.799346	-0.537149	1.981193
H	1.737106	-1.652516	1.723344
B	-0.500920	-0.528744	-0.498371
F	-0.255626	-1.842701	-0.799526
F	-1.183555	-0.408884	0.713748
F	-1.187256	0.134706	-1.508364

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	1.017191
O2	H6	0.960311
O2	H3	0.987510
O4	H5	0.961901
O4	H7	0.964783
O8	H9	1.017799
O8	B16	1.534208
O10	H11	0.959648
O10	H12	0.966767
O13	H14	0.958671
O13	H15	0.985686
B16	F19	1.389715
B16	F18	1.396277
B16	F17	1.370163

Total SCF energy

	Value	Units
Total Energy	-705.40262057	Eh
Nuclear Repulsion	559.26799329	Eh
Electronic Energy	-1264.67061386	Eh
One Electron Energy	-2092.60711732	Eh
Two Electron Energy	827.93650346	Eh
Potential Energy	-1406.58708697	Eh
Kinetic Energy	701.18446639	Eh
Virial Ratio	2.00601576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.11305	-6.55282	0.56023
y	6.88278	-5.88403	0.99875
z	5.36644	-4.69941	0.66703
μ [Debye]			3.36852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40262057	Eh
Dispersion correction	-0.00678372	Eh
Final Single Point Energy	-705.34224827	Eh
Nuclear Repulsion	559.26799329	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF11_orca
H	1.524820	-0.284621	0.252304
O	0.575653	2.656355	0.161188
H	-0.053129	2.931388	-0.549781
O	0.321714	-2.515435	2.217821
H	0.208165	-3.187360	1.539074
H	0.107241	2.796791	0.987933
H	-0.383593	-1.883598	2.030067
O	0.861014	0.177254	-0.365393
H	0.794386	1.165651	-0.128586
O	-1.240684	2.980782	-1.764868
H	-0.888301	3.164670	-2.638105
H	-1.483532	2.044539	-1.779222
O	2.376772	-1.048007	1.285678
H	2.795935	-0.540097	1.983259
H	1.730079	-1.652717	1.720144
B	-0.494128	-0.525809	-0.498121
F	-0.247863	-1.836977	-0.806498
F	-1.173024	-0.413289	0.717605
F	-1.187941	0.140282	-1.500880

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	1.017603
O2	H6	0.960541
O2	H3	0.988174
O4	H5	0.961808
O4	H7	0.965364
O8	H9	1.018551
O8	B16	1.532424
O10	H11	0.959443
O10	H12	0.967332
O13	H14	0.959317
O13	H15	0.986229
B16	F19	1.389453
B16	F18	1.396979
B16	F17	1.369271

Total SCF energy

	Value	Units
Total Energy	-705.40304621	Eh
Nuclear Repulsion	559.96988994	Eh
Electronic Energy	-1265.37293615	Eh
One Electron Energy	-2094.00382360	Eh
Two Electron Energy	828.63088745	Eh
Potential Energy	-1406.59000736	Eh
Kinetic Energy	701.18696115	Eh
Virial Ratio	2.00601278

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07435	-6.50715	0.56720
y	6.85252	-5.86752	0.98500
z	5.36281	-4.69402	0.66879
μ [Debye]			3.35212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40304621	Eh
Dispersion correction	-0.00679886	Eh
Final Single Point Energy	-705.3422661	Eh
Nuclear Repulsion	559.96988994	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF11_orca
H	1.525317	-0.285336	0.253619
O	0.576539	2.657581	0.158595
H	-0.051576	2.933116	-0.552918
O	0.323267	-2.519312	2.218172
H	0.207129	-3.190055	1.539404
H	0.105294	2.794090	0.984188
H	-0.381336	-1.886515	2.034010
O	0.861973	0.177487	-0.364231
H	0.796826	1.166288	-0.129077
O	-1.240736	2.982992	-1.764866
H	-0.891436	3.166045	-2.639420
H	-1.485701	2.047391	-1.778125
O	2.376519	-1.048934	1.286517
H	2.792569	-0.539336	1.984652
H	1.729444	-1.653965	1.720236
B	-0.493701	-0.524814	-0.497742
F	-0.246739	-1.835832	-0.806353
F	-1.173202	-0.412817	0.716903
F	-1.186867	0.141726	-1.499977

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	1.017826
O2	H6	0.960370
O2	H3	0.988281
O4	H5	0.961307
O4	H7	0.964787
O8	H9	1.018464
O8	B16	1.532613
O10	H11	0.959356
O10	H12	0.967229
O13	H14	0.959260
O13	H15	0.986347
B16	F19	1.388967
B16	F18	1.396291
B16	F17	1.369306

Total SCF energy

	Value	Units
Total Energy	-705.40299587	Eh
Nuclear Repulsion	559.92483301	Eh
Electronic Energy	-1265.32782889	Eh
One Electron Energy	-2093.91421830	Eh
Two Electron Energy	828.58638941	Eh
Potential Energy	-1406.59398256	Eh
Kinetic Energy	701.19098669	Eh
Virial Ratio	2.00600694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06374	-6.50604	0.55770
y	6.84438	-5.86199	0.98239
z	5.36148	-4.69198	0.66950
μ [Debye]			3.33776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40299587	Eh
Dispersion correction	-0.00679716	Eh
Final Single Point Energy	-705.34226942	Eh
Nuclear Repulsion	559.92483301	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF11_orca
H	1.525317	-0.285336	0.253619
O	0.576539	2.657581	0.158595
H	-0.051576	2.933116	-0.552918
O	0.323267	-2.519312	2.218172
H	0.207129	-3.190055	1.539404
H	0.105294	2.794090	0.984188
H	-0.381336	-1.886515	2.034010
O	0.861973	0.177487	-0.364231
H	0.796826	1.166288	-0.129077
O	-1.240736	2.982992	-1.764866
H	-0.891436	3.166045	-2.639420
H	-1.485701	2.047391	-1.778125
O	2.376519	-1.048934	1.286517
H	2.792569	-0.539336	1.984652
H	1.729444	-1.653965	1.720236
B	-0.493701	-0.524814	-0.497742
F	-0.246739	-1.835832	-0.806353
F	-1.173202	-0.412817	0.716903
F	-1.186867	0.141726	-1.499977

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	1.017826
O2	H6	0.960370
O2	H3	0.988281
O4	H5	0.961307
O4	H7	0.964787
O8	H9	1.018464
O8	B16	1.532613
O10	H11	0.959356
O10	H12	0.967229
O13	H14	0.959260
O13	H15	0.986347
B16	F19	1.388967
B16	F18	1.396291
B16	F17	1.369306

Total SCF energy

	Value	Units
Total Energy	-705.40300365	Eh
Nuclear Repulsion	559.92483301	Eh
Electronic Energy	-1265.32783667	Eh
One Electron Energy	-2093.91474708	Eh
Two Electron Energy	828.58691041	Eh
Potential Energy	-1406.59446907	Eh
Kinetic Energy	701.19146542	Eh
Virial Ratio	2.00600626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06374	-6.50601	0.55773
y	6.84438	-5.86201	0.98237
z	5.36148	-4.69205	0.66943
μ [Debye]			3.33765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40300365	Eh
Dispersion correction	-0.00679716	Eh
Final Single Point Energy	-705.3422772	Eh
Nuclear Repulsion	559.92483301	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

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