/8H2O/8h2O-BF3/gas CONF27

Title:	/8H2O/8h2O-BF3/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495767
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/gas CONF27_orca
B	0.608001	-1.468266	-0.819996
F	-0.442922	-1.909237	-1.591372
F	1.608742	-2.393606	-0.659304
F	1.149954	-0.284393	-1.352659
O	0.044052	-1.164188	0.570140
H	0.566182	-0.457878	1.137503
H	-0.937285	-0.999750	0.649305
H	0.151361	1.528700	-1.784646
H	-2.168500	-0.389575	-2.182088
O	-2.456108	-0.490260	0.948637
H	-3.061018	-1.124403	1.339802
O	1.318373	0.555887	1.837851
H	1.005905	1.422247	1.510070
H	-2.354122	0.269703	1.590122
H	2.227858	0.418317	1.493053
O	-0.559430	2.132571	-1.545102
H	-1.375953	1.596181	-1.676270
O	-2.599663	0.370307	-1.779959
H	-2.758533	0.094434	-0.864841
O	-0.114877	2.717220	0.911099
H	-0.319392	2.520279	-0.059116
H	0.099676	3.650668	0.965275
O	3.590677	-0.164953	0.492324
H	3.254743	-0.014848	-0.397231
H	3.588664	-1.123764	0.570058
O	-1.923487	1.510863	2.529278
H	-1.356179	1.228319	3.250575
H	-1.353718	2.083061	1.970328

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	F4	1.406769
B1	F3	1.372428
B1	O5	1.530680
B1	F2	1.376196
O5	H6	1.045655
O5	H7	0.998163
H8	O16	0.962946
H9	O18	0.961785
O10	H14	0.999724
O10	H11	0.959721
O12	H15	0.982331
O12	H13	0.977577
O16	H17	0.985712
O18	H19	0.968910
O20	H22	0.959319
O20	H21	1.010905
O23	H24	0.962648
O23	H25	0.961959
O26	H28	0.982076
O26	H27	0.960176

Total SCF energy

	Value	Units
Total Energy	-934.26976612	Eh
Nuclear Repulsion	955.31705397	Eh
Electronic Energy	-1889.58682009	Eh
One Electron Energy	-3198.31661679	Eh
Two Electron Energy	1308.72979670	Eh
Potential Energy	-1862.88743539	Eh
Kinetic Energy	928.61766927	Eh
Virial Ratio	2.00608657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27802	6.90527	-0.37274
y	15.74151	-14.93244	0.80908
z	11.41059	-9.86227	1.54833
μ [Debye]			4.54040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26976612	Eh
Dispersion correction	-0.01207971	Eh
Final Single Point Energy	-934.18240781	Eh
Nuclear Repulsion	955.31705397	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF27_orca
B	0.607974	-1.469890	-0.818666
F	-0.443571	-1.908788	-1.590727
F	1.606345	-2.397805	-0.657399
F	1.152404	-0.287114	-1.351789
O	0.044072	-1.164252	0.571227
H	0.566899	-0.458160	1.138111
H	-0.937351	-0.999113	0.650089
H	0.151719	1.528811	-1.785050
H	-2.167919	-0.387761	-2.182922
O	-2.455952	-0.490315	0.948020
H	-3.061189	-1.124803	1.338508
O	1.318921	0.556215	1.837293
H	1.006473	1.422261	1.508720
H	-2.354736	0.269808	1.589442
H	2.228590	0.418258	1.492791
O	-0.559067	2.132363	-1.544622
H	-1.375749	1.596444	-1.676983
O	-2.600258	0.371483	-1.780644
H	-2.759540	0.094797	-0.865798
O	-0.114653	2.717221	0.911588
H	-0.319601	2.520322	-0.058608
H	0.099620	3.650887	0.965870
O	3.591047	-0.162821	0.490491
H	3.253713	-0.013719	-0.398538
H	3.590619	-1.121543	0.568889
O	-1.924019	1.510142	2.529624
H	-1.358029	1.228282	3.252847
H	-1.353754	2.082430	1.971065

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	F4	1.406977
B1	F3	1.372508
B1	O5	1.530752
B1	F2	1.376393
O5	H6	1.045596
O5	H7	0.998339
H8	O16	0.962963
H9	O18	0.961871
O10	H14	0.999727
O10	H11	0.959879
O12	H15	0.982452
O12	H13	0.977558
O16	H17	0.985747
O18	H19	0.968953
O20	H22	0.959475
O20	H21	1.010966
O23	H24	0.962496
O23	H25	0.961922
O26	H28	0.982193
O26	H27	0.960646

Total SCF energy

	Value	Units
Total Energy	-934.26972204	Eh
Nuclear Repulsion	955.20741791	Eh
Electronic Energy	-1889.47713995	Eh
One Electron Energy	-3198.10300872	Eh
Two Electron Energy	1308.62586877	Eh
Potential Energy	-1862.88335758	Eh
Kinetic Energy	928.61363554	Eh
Virial Ratio	2.00609089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27722	6.90269	-0.37453
y	15.75906	-14.94609	0.81297
z	11.40013	-9.85210	1.54803
μ [Debye]			4.54520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26972204	Eh
Dispersion correction	-0.01207645	Eh
Final Single Point Energy	-934.18240408	Eh
Nuclear Repulsion	955.20741791	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF27_orca
B	0.607430	-1.474928	-0.815237
F	-0.445564	-1.908074	-1.589351
F	1.599463	-2.409394	-0.651864
F	1.158860	-0.295408	-1.349470
O	0.043501	-1.164049	0.573562
H	0.567361	-0.457347	1.138786
H	-0.938186	-0.997671	0.651418
H	0.152748	1.527416	-1.784648
H	-2.167187	-0.384311	-2.185146
O	-2.456003	-0.489751	0.945998
H	-3.061092	-1.126219	1.333849
O	1.321637	0.556581	1.835638
H	1.006604	1.422759	1.509753
H	-2.354936	0.267970	1.590275
H	2.230802	0.421150	1.488495
O	-0.557383	2.131473	-1.543638
H	-1.375127	1.597048	-1.676025
O	-2.600924	0.374628	-1.783595
H	-2.760869	0.097719	-0.868880
O	-0.114621	2.717068	0.912817
H	-0.318382	2.520874	-0.057774
H	0.099544	3.650857	0.968115
O	3.592791	-0.157079	0.485062
H	3.249327	-0.010857	-0.402009
H	3.597466	-1.115590	0.565282
O	-1.926163	1.509178	2.530276
H	-1.364388	1.228787	3.257903
H	-1.353689	2.080796	1.973217

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	F4	1.407390
B1	F3	1.372606
B1	O5	1.530825
B1	F2	1.376831
O5	H6	1.045627
O5	H7	0.998725
H8	O16	0.962942
H9	O18	0.961956
O10	H14	0.999724
O10	H11	0.960027
O12	H15	0.982563
O12	H13	0.977605
O16	H17	0.985820
O18	H19	0.969002
O20	H22	0.959628
O20	H21	1.010969
O23	H24	0.962415
O23	H25	0.961873
O26	H28	0.982236
O26	H27	0.961068

Total SCF energy

	Value	Units
Total Energy	-934.26961751	Eh
Nuclear Repulsion	954.91056537	Eh
Electronic Energy	-1889.18018288	Eh
One Electron Energy	-3197.51663941	Eh
Two Electron Energy	1308.33645653	Eh
Potential Energy	-1862.87930916	Eh
Kinetic Energy	928.60969165	Eh
Virial Ratio	2.00609505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27389	6.89285	-0.38103
y	15.81092	-14.98878	0.82215
z	11.37812	-9.82538	1.55274
μ [Debye]			4.56967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26961751	Eh
Dispersion correction	-0.01206838	Eh
Final Single Point Energy	-934.18239861	Eh
Nuclear Repulsion	954.91056537	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF27_orca
B	0.606715	-1.479886	-0.813094
F	-0.447752	-1.907741	-1.588465
F	1.593282	-2.419574	-0.648044
F	1.164463	-0.303459	-1.347967
O	0.043385	-1.163852	0.574690
H	0.568647	-0.456881	1.138644
H	-0.938336	-0.996581	0.652118
H	0.155838	1.525302	-1.782519
H	-2.167762	-0.382000	-2.186547
O	-2.455470	-0.489520	0.944860
H	-3.060356	-1.126595	1.331707
O	1.323343	0.557319	1.834447
H	1.007589	1.423666	1.509734
H	-2.357267	0.269346	1.588219
H	2.232048	0.422427	1.485997
O	-0.553980	2.129665	-1.541612
H	-1.372476	1.596985	-1.676797
O	-2.600239	0.377778	-1.785317
H	-2.761099	0.101028	-0.870802
O	-0.115361	2.716840	0.915497
H	-0.318458	2.519495	-0.054930
H	0.098547	3.650605	0.970125
O	3.593162	-0.150120	0.478674
H	3.243069	-0.009782	-0.406981
H	3.605079	-1.108300	0.562940
O	-1.928702	1.508448	2.531429
H	-1.369890	1.229315	3.261242
H	-1.354975	2.079688	1.975534

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	F4	1.407534
B1	F3	1.372432
B1	O5	1.530739
B1	F2	1.377012
O5	H6	1.045826
O5	H7	0.998875
H8	O16	0.962877
H9	O18	0.961917
O10	H14	0.999716
O10	H11	0.959897
O12	H15	0.982526
O12	H13	0.977597
O16	H17	0.985880
O18	H19	0.968919
O20	H22	0.959509
O20	H21	1.010902
O23	H24	0.962624
O23	H25	0.961952
O26	H28	0.982088
O26	H27	0.960632

Total SCF energy

	Value	Units
Total Energy	-934.26955987	Eh
Nuclear Repulsion	954.74587567	Eh
Electronic Energy	-1889.01543553	Eh
One Electron Energy	-3197.19170747	Eh
Two Electron Energy	1308.17627194	Eh
Potential Energy	-1862.87957309	Eh
Kinetic Energy	928.61001323	Eh
Virial Ratio	2.00609464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27015	6.88282	-0.38733
y	15.85813	-15.03030	0.82783
z	11.36165	-9.80826	1.55339
μ [Debye]			4.58113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26955987	Eh
Dispersion correction	-0.0120637	Eh
Final Single Point Energy	-934.18239212	Eh
Nuclear Repulsion	954.74587567	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF27_orca
B	0.606072	-1.481574	-0.813733
F	-0.448960	-1.908500	-1.588527
F	1.591412	-2.421994	-0.648424
F	1.165427	-0.306349	-1.349352
O	0.043394	-1.163539	0.573746
H	0.569077	-0.456628	1.137554
H	-0.938219	-0.996497	0.651781
H	0.159371	1.522600	-1.779636
H	-2.168421	-0.381615	-2.186756
O	-2.455593	-0.488593	0.944856
H	-3.060080	-1.126397	1.330919
O	1.323356	0.557450	1.834085
H	1.007400	1.424118	1.510523
H	-2.356908	0.268584	1.590000
H	2.231929	0.423216	1.485193
O	-0.550502	2.127378	-1.539973
H	-1.369099	1.595320	-1.676936
O	-2.599208	0.378861	-1.785113
H	-2.760428	0.102022	-0.870782
O	-0.116479	2.716945	0.917519
H	-0.317329	2.518859	-0.053101
H	0.097500	3.650620	0.971792
O	3.592221	-0.146677	0.475281
H	3.238775	-0.010918	-0.409873
H	3.608730	-1.104476	0.562640
O	-1.931006	1.509813	2.531830
H	-1.372150	1.230667	3.261199
H	-1.357223	2.080908	1.976059

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	F4	1.407451
B1	F3	1.372083
B1	O5	1.530637
B1	F2	1.376831
O5	H6	1.045918
O5	H7	0.998778
H8	O16	0.962868
H9	O18	0.961883
O10	H14	0.999633
O10	H11	0.959814
O12	H15	0.982471
O12	H13	0.977565
O16	H17	0.985873
O18	H19	0.968831
O20	H22	0.959417
O20	H21	1.010783
O23	H24	0.962732
O23	H25	0.961916
O26	H28	0.981966
O26	H27	0.960324

Total SCF energy

	Value	Units
Total Energy	-934.26958265	Eh
Nuclear Repulsion	954.76505154	Eh
Electronic Energy	-1889.03463419	Eh
One Electron Energy	-3197.22709237	Eh
Two Electron Energy	1308.19245818	Eh
Potential Energy	-1862.88258260	Eh
Kinetic Energy	928.61299995	Eh
Virial Ratio	2.00609143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26276	6.87794	-0.38482
y	15.87031	-15.04566	0.82465
z	11.36903	-9.81333	1.55570
μ [Debye]			4.58112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26958265	Eh
Dispersion correction	-0.01206418	Eh
Final Single Point Energy	-934.18239454	Eh
Nuclear Repulsion	954.76505154	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF27_orca
B	0.606072	-1.481574	-0.813733
F	-0.448960	-1.908500	-1.588527
F	1.591412	-2.421994	-0.648424
F	1.165427	-0.306349	-1.349352
O	0.043394	-1.163539	0.573746
H	0.569077	-0.456628	1.137554
H	-0.938219	-0.996497	0.651781
H	0.159371	1.522600	-1.779636
H	-2.168421	-0.381615	-2.186756
O	-2.455593	-0.488593	0.944856
H	-3.060080	-1.126397	1.330919
O	1.323356	0.557450	1.834085
H	1.007400	1.424118	1.510523
H	-2.356908	0.268584	1.590000
H	2.231929	0.423216	1.485193
O	-0.550502	2.127378	-1.539973
H	-1.369099	1.595320	-1.676936
O	-2.599208	0.378861	-1.785113
H	-2.760428	0.102022	-0.870782
O	-0.116479	2.716945	0.917519
H	-0.317329	2.518859	-0.053101
H	0.097500	3.650620	0.971792
O	3.592221	-0.146677	0.475281
H	3.238775	-0.010918	-0.409873
H	3.608730	-1.104476	0.562640
O	-1.931006	1.509813	2.531830
H	-1.372150	1.230667	3.261199
H	-1.357223	2.080908	1.976059

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	F4	1.407451
B1	F3	1.372083
B1	O5	1.530637
B1	F2	1.376831
O5	H6	1.045918
O5	H7	0.998778
H8	O16	0.962868
H9	O18	0.961883
O10	H14	0.999633
O10	H11	0.959814
O12	H15	0.982471
O12	H13	0.977565
O16	H17	0.985873
O18	H19	0.968831
O20	H22	0.959417
O20	H21	1.010783
O23	H24	0.962732
O23	H25	0.961916
O26	H28	0.981966
O26	H27	0.960324

Total SCF energy

	Value	Units
Total Energy	-934.26958882	Eh
Nuclear Repulsion	954.76505154	Eh
Electronic Energy	-1889.03464036	Eh
One Electron Energy	-3197.22741463	Eh
Two Electron Energy	1308.19277427	Eh
Potential Energy	-1862.88299816	Eh
Kinetic Energy	928.61340934	Eh
Virial Ratio	2.00609099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26276	6.87795	-0.38481
y	15.87031	-15.04560	0.82471
z	11.36903	-9.81335	1.55568
μ [Debye]			4.58114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26958882	Eh
Dispersion correction	-0.01206418	Eh
Final Single Point Energy	-934.18240072	Eh
Nuclear Repulsion	954.76505154	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