/8H2O/8h2O-BF3/gas CONF31

Title:	/8H2O/8h2O-BF3/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495771
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF31_orca
B	1.159254	1.199535	0.298109
F	1.867899	2.134766	0.993679
F	-0.084773	1.717624	-0.110785
F	1.853448	0.766422	-0.848850
O	0.966692	0.005972	1.182845
H	0.579024	0.237682	2.098457
H	0.465754	-0.853797	0.823336
H	1.247293	-0.065405	-2.193183
H	-1.359930	1.241298	-1.755391
O	-0.272585	-1.989498	0.461202
H	-1.200021	-1.730614	0.293997
O	-0.221912	0.634146	3.339462
H	-1.101932	0.866626	2.955085
H	0.059189	-2.467494	-0.333479
H	0.126798	1.436815	3.734342
O	0.813510	-0.562402	-2.913951
H	1.207105	-0.256662	-3.733875
O	-1.760900	0.485154	-2.192417
H	-1.002624	0.021588	-2.581757
O	-2.401337	1.272213	1.907934
H	-2.616853	0.512466	1.340978
H	-1.976706	1.892228	1.309141
O	0.713071	-3.093742	-1.785719
H	1.604531	-3.414524	-1.640434
H	0.800566	-2.301877	-2.345222
O	-2.682526	-0.797175	-0.069942
H	-2.412506	-0.344024	-0.910599
H	-3.515906	-1.238860	-0.243972

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	1.498142
B1	F4	1.408903
B1	F2	1.364057
B1	F3	1.408266
O5	H6	1.020941
O5	H7	1.058012
H8	O16	0.977077
H9	O18	0.961001
O10	H14	0.984922
O10	H11	0.977300
O12	H13	0.988042
O12	H15	0.960107
O16	H17	0.959515
O18	H19	0.970289
O20	H21	0.972163
O20	H22	0.960876
O23	H24	0.958493
O23	H25	0.973524
O26	H28	0.959111
O26	H27	0.992452

Total SCF energy

	Value	Units
Total Energy	-934.27030497	Eh
Nuclear Repulsion	952.10357755	Eh
Electronic Energy	-1886.37388252	Eh
One Electron Energy	-3192.21322257	Eh
Two Electron Energy	1305.83934005	Eh
Potential Energy	-1862.91567073	Eh
Kinetic Energy	928.64536575	Eh
Virial Ratio	2.00605714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.57336	12.24328	-0.33008
y	-12.92364	12.30722	-0.61643
z	-3.21817	1.77910	-1.43907
μ [Debye]			4.06676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27030497	Eh
Dispersion correction	-0.01178247	Eh
Final Single Point Energy	-934.18211264	Eh
Nuclear Repulsion	952.10357755	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF31_orca
B	1.159491	1.197807	0.299299
F	1.868007	2.133410	0.994451
F	-0.085189	1.716444	-0.109927
F	1.853941	0.764728	-0.848288
O	0.966739	0.004429	1.183782
H	0.578413	0.237352	2.098891
H	0.466290	-0.855522	0.823699
H	1.247577	-0.061225	-2.197015
H	-1.356816	1.239182	-1.750718
O	-0.272638	-1.990764	0.461960
H	-1.199671	-1.729984	0.295748
O	-0.222176	0.635570	3.339448
H	-1.101936	0.867839	2.954003
H	0.057512	-2.467471	-0.334005
H	0.126678	1.438958	3.732641
O	0.813783	-0.560696	-2.915956
H	1.208841	-0.258133	-3.736223
O	-1.762676	0.486911	-2.193988
H	-1.006112	0.018153	-2.581615
O	-2.402390	1.271925	1.908139
H	-2.614466	0.511508	1.340672
H	-1.979234	1.893897	1.309728
O	0.713291	-3.092773	-1.786293
H	1.604860	-3.414488	-1.640576
H	0.801193	-2.299682	-2.343366
O	-2.682062	-0.796425	-0.070281
H	-2.412499	-0.343572	-0.911377
H	-3.515129	-1.238917	-0.243839

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	1.497870
B1	F4	1.409530
B1	F2	1.364032
B1	F3	1.409141
O5	H6	1.021016
O5	H7	1.058123
H8	O16	0.976998
H9	O18	0.962872
O10	H14	0.984789
O10	H11	0.977253
O12	H13	0.988177
O12	H15	0.960069
O16	H17	0.959402
O18	H19	0.970761
O20	H21	0.972229
O20	H22	0.961252
O23	H24	0.958973
O23	H25	0.973165
O26	H28	0.959126
O26	H27	0.992564

Total SCF energy

	Value	Units
Total Energy	-934.27032298	Eh
Nuclear Repulsion	951.98859843	Eh
Electronic Energy	-1886.25892140	Eh
One Electron Energy	-3191.97524316	Eh
Two Electron Energy	1305.71632176	Eh
Potential Energy	-1862.90677617	Eh
Kinetic Energy	928.63645320	Eh
Virial Ratio	2.00606682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.57069	12.24459	-0.32610
y	-12.91385	12.29383	-0.62003
z	-3.22253	1.78881	-1.43372
μ [Debye]			4.05600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27032298	Eh
Dispersion correction	-0.01178183	Eh
Final Single Point Energy	-934.18213211	Eh
Nuclear Repulsion	951.98859843	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF31_orca
B	1.159809	1.193905	0.301586
F	1.867265	2.130705	0.995915
F	-0.086295	1.712519	-0.108613
F	1.854702	0.761054	-0.846844
O	0.966819	0.001286	1.185898
H	0.577465	0.236366	2.100211
H	0.467393	-0.859322	0.825193
H	1.249621	-0.055901	-2.203742
H	-1.349883	1.235718	-1.743760
O	-0.272468	-1.993539	0.463736
H	-1.198648	-1.730714	0.296230
O	-0.222569	0.639255	3.338798
H	-1.102579	0.870538	2.952828
H	0.057678	-2.469444	-0.332556
H	0.126677	1.444226	3.728414
O	0.814444	-0.558282	-2.919629
H	1.210570	-0.260438	-3.741096
O	-1.764100	0.489091	-2.192351
H	-1.012399	0.018413	-2.587628
O	-2.403415	1.270638	1.908759
H	-2.613695	0.511455	1.338742
H	-1.986075	1.897701	1.311064
O	0.713361	-3.089895	-1.787492
H	1.604231	-3.414100	-1.640857
H	0.803231	-2.295755	-2.342131
O	-2.680069	-0.796563	-0.069626
H	-2.413771	-0.341644	-0.910786
H	-3.513678	-1.238812	-0.241272

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	1.497195
B1	F4	1.410364
B1	F2	1.363885
B1	F3	1.410673
O5	H6	1.021189
O5	H7	1.058386
H8	O16	0.976862
H9	O18	0.964501
O10	H14	0.984664
O10	H11	0.977213
O12	H13	0.988374
O12	H15	0.960079
O16	H17	0.959393
O18	H19	0.970997
O20	H21	0.972366
O20	H22	0.961572
O23	H24	0.959302
O23	H25	0.972810
O26	H28	0.959140
O26	H27	0.992681

Total SCF energy

	Value	Units
Total Energy	-934.27034224	Eh
Nuclear Repulsion	951.97049307	Eh
Electronic Energy	-1886.24083531	Eh
One Electron Energy	-3191.95271362	Eh
Two Electron Energy	1305.71187831	Eh
Potential Energy	-1862.90045668	Eh
Kinetic Energy	928.63011444	Eh
Virial Ratio	2.00607371

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56853	12.24145	-0.32708
y	-12.88245	12.26386	-0.61859
z	-3.24189	1.80474	-1.43715
μ [Debye]			4.06294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27034224	Eh
Dispersion correction	-0.01177915	Eh
Final Single Point Energy	-934.18213979	Eh
Nuclear Repulsion	951.97049307	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF31_orca
B	1.159840	1.191681	0.302313
F	1.866730	2.129115	0.996239
F	-0.086431	1.710396	-0.108789
F	1.854887	0.758675	-0.846049
O	0.966500	-0.000262	1.186879
H	0.576644	0.235884	2.100846
H	0.467069	-0.861079	0.826170
H	1.250068	-0.055265	-2.206480
H	-1.345998	1.233757	-1.739388
O	-0.272563	-1.995015	0.464677
H	-1.198480	-1.731069	0.297081
O	-0.222977	0.641601	3.338131
H	-1.103117	0.872041	2.951717
H	0.057414	-2.469532	-0.332535
H	0.126605	1.447607	3.725366
O	0.814811	-0.557249	-2.922541
H	1.212712	-0.261129	-3.743803
O	-1.764216	0.491220	-2.190471
H	-1.015133	0.019874	-2.589443
O	-2.405185	1.270459	1.909373
H	-2.612552	0.510722	1.338897
H	-1.989689	1.899144	1.312283
O	0.713622	-3.088338	-1.788007
H	1.604232	-3.413026	-1.641780
H	0.803511	-2.293695	-2.342089
O	-2.679562	-0.795709	-0.068674
H	-2.412081	-0.343901	-0.911197
H	-3.513039	-1.238446	-0.239735

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	1.496852
B1	F4	1.410432
B1	F2	1.363822
B1	F3	1.411121
O5	H6	1.021317
O5	H7	1.058559
H8	O16	0.976821
H9	O18	0.964232
O10	H14	0.984682
O10	H11	0.977281
O12	H13	0.988466
O12	H15	0.960106
O16	H17	0.959418
O18	H19	0.970809
O20	H21	0.972442
O20	H22	0.961456
O23	H24	0.959162
O23	H25	0.972905
O26	H28	0.959146
O26	H27	0.992734

Total SCF energy

	Value	Units
Total Energy	-934.27035608	Eh
Nuclear Repulsion	951.99513585	Eh
Electronic Energy	-1886.26549193	Eh
One Electron Energy	-3191.99902008	Eh
Two Electron Energy	1305.73352815	Eh
Potential Energy	-1862.90053713	Eh
Kinetic Energy	928.63018105	Eh
Virial Ratio	2.00607365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56447	12.24017	-0.32430
y	-12.86836	12.24643	-0.62193
z	-3.24842	1.80898	-1.43944
μ [Debye]			4.07001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27035608	Eh
Dispersion correction	-0.01177965	Eh
Final Single Point Energy	-934.18214409	Eh
Nuclear Repulsion	951.99513585	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF31_orca
B	1.160157	1.186412	0.303427
F	1.865968	2.125138	0.996592
F	-0.085718	1.705630	-0.109766
F	1.855373	0.752280	-0.843933
O	0.965517	-0.003596	1.189107
H	0.574577	0.235031	2.102370
H	0.465611	-0.864912	0.828943
H	1.250548	-0.055497	-2.212187
H	-1.338425	1.228616	-1.729838
O	-0.272082	-1.998785	0.466836
H	-1.197980	-1.733867	0.299972
O	-0.224062	0.647628	3.336110
H	-1.104692	0.876073	2.949204
H	0.057884	-2.469289	-0.332925
H	0.126753	1.456050	3.717357
O	0.817379	-0.556168	-2.930228
H	1.219188	-0.261936	-3.750286
O	-1.763150	0.494409	-2.185572
H	-1.018878	0.023011	-2.591461
O	-2.409812	1.269073	1.910840
H	-2.611860	0.508882	1.338752
H	-1.999548	1.902005	1.315253
O	0.714137	-3.084084	-1.789376
H	1.604463	-3.409096	-1.645138
H	0.802940	-2.289486	-2.344382
O	-2.676960	-0.796806	-0.066546
H	-2.411851	-0.340906	-0.907825
H	-3.511857	-1.237354	-0.236312

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	1.496139
B1	F4	1.410046
B1	F2	1.363764
B1	F3	1.411567
O5	H6	1.021678
O5	H7	1.059004
H8	O16	0.976673
H9	O18	0.962884
O10	H14	0.984819
O10	H11	0.977401
O12	H13	0.988632
O12	H15	0.960191
O16	H17	0.959436
O18	H19	0.970001
O20	H21	0.972625
O20	H22	0.961064
O23	H24	0.958706
O23	H25	0.973295
O26	H28	0.959143
O26	H27	0.992914

Total SCF energy

	Value	Units
Total Energy	-934.27037025	Eh
Nuclear Repulsion	952.09811444	Eh
Electronic Energy	-1886.36848469	Eh
One Electron Energy	-3192.20264089	Eh
Two Electron Energy	1305.83415620	Eh
Potential Energy	-1862.90626326	Eh
Kinetic Energy	928.63589302	Eh
Virial Ratio	2.00606748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56736	12.23818	-0.32918
y	-12.82214	12.20548	-0.61666
z	-3.25830	1.81517	-1.44313
μ [Debye]			4.07580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27037025	Eh
Dispersion correction	-0.01178064	Eh
Final Single Point Energy	-934.18214916	Eh
Nuclear Repulsion	952.09811444	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF31_orca
B	1.160243	1.184078	0.303249
F	1.865562	2.123593	0.996174
F	-0.085288	1.703088	-0.110799
F	1.855895	0.748778	-0.842885
O	0.964925	-0.004814	1.190138
H	0.573461	0.235088	2.103009
H	0.465580	-0.867162	0.830922
H	1.251708	-0.056965	-2.214211
H	-1.332453	1.227032	-1.723398
O	-0.272131	-2.000096	0.467401
H	-1.197999	-1.735688	0.299585
O	-0.224508	0.650899	3.335283
H	-1.105817	0.878113	2.949198
H	0.059407	-2.469478	-0.332486
H	0.127166	1.460542	3.713096
O	0.818666	-0.556076	-2.933140
H	1.221861	-0.262149	-3.752567
O	-1.761812	0.496701	-2.181744
H	-1.021166	0.024851	-2.593834
O	-2.411513	1.267984	1.911738
H	-2.613883	0.508537	1.338850
H	-2.005976	1.903809	1.315822
O	0.713478	-3.081047	-1.790550
H	1.603949	-3.406436	-1.647194
H	0.802145	-2.287841	-2.347554
O	-2.676512	-0.796763	-0.064476
H	-2.409508	-0.343613	-0.906612
H	-3.511862	-1.236511	-0.234030

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	1.496057
B1	F4	1.409624
B1	F2	1.363931
B1	F3	1.411437
O5	H6	1.021827
O5	H7	1.059257
H8	O16	0.976471
H9	O18	0.963231
O10	H14	0.984914
O10	H11	0.977397
O12	H13	0.988632
O12	H15	0.960177
O16	H17	0.959385
O18	H19	0.970060
O20	H21	0.972581
O20	H22	0.961171
O23	H24	0.958837
O23	H25	0.973289
O26	H28	0.959133
O26	H27	0.992889

Total SCF energy

	Value	Units
Total Energy	-934.27040904	Eh
Nuclear Repulsion	952.20961212	Eh
Electronic Energy	-1886.48002116	Eh
One Electron Energy	-3192.43362833	Eh
Two Electron Energy	1305.95360718	Eh
Potential Energy	-1862.90579430	Eh
Kinetic Energy	928.63538526	Eh
Virial Ratio	2.00606807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56846	12.23711	-0.33135
y	-12.80423	12.18586	-0.61837
z	-3.26282	1.81341	-1.44941
μ [Debye]			4.09298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27040904	Eh
Dispersion correction	-0.0117814	Eh
Final Single Point Energy	-934.1821531	Eh
Nuclear Repulsion	952.20961212	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF31_orca
B	1.160243	1.184078	0.303249
F	1.865562	2.123593	0.996174
F	-0.085288	1.703088	-0.110799
F	1.855895	0.748778	-0.842885
O	0.964925	-0.004814	1.190138
H	0.573461	0.235088	2.103009
H	0.465580	-0.867162	0.830922
H	1.251708	-0.056965	-2.214211
H	-1.332453	1.227032	-1.723398
O	-0.272131	-2.000096	0.467401
H	-1.197999	-1.735688	0.299585
O	-0.224508	0.650899	3.335283
H	-1.105817	0.878113	2.949198
H	0.059407	-2.469478	-0.332486
H	0.127166	1.460542	3.713096
O	0.818666	-0.556076	-2.933140
H	1.221861	-0.262149	-3.752567
O	-1.761812	0.496701	-2.181744
H	-1.021166	0.024851	-2.593834
O	-2.411513	1.267984	1.911738
H	-2.613883	0.508537	1.338850
H	-2.005976	1.903809	1.315822
O	0.713478	-3.081047	-1.790550
H	1.603949	-3.406436	-1.647194
H	0.802145	-2.287841	-2.347554
O	-2.676512	-0.796763	-0.064476
H	-2.409508	-0.343613	-0.906612
H	-3.511862	-1.236511	-0.234030

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	1.496057
B1	F4	1.409624
B1	F2	1.363931
B1	F3	1.411437
O5	H6	1.021827
O5	H7	1.059257
H8	O16	0.976471
H9	O18	0.963231
O10	H14	0.984914
O10	H11	0.977397
O12	H13	0.988632
O12	H15	0.960177
O16	H17	0.959385
O18	H19	0.970060
O20	H21	0.972581
O20	H22	0.961171
O23	H24	0.958837
O23	H25	0.973289
O26	H28	0.959133
O26	H27	0.992889

Total SCF energy

	Value	Units
Total Energy	-934.27040911	Eh
Nuclear Repulsion	952.20961212	Eh
Electronic Energy	-1886.48002123	Eh
One Electron Energy	-3192.43347861	Eh
Two Electron Energy	1305.95345738	Eh
Potential Energy	-1862.90579826	Eh
Kinetic Energy	928.63538915	Eh
Virial Ratio	2.00606807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56846	12.23706	-0.33139
y	-12.80423	12.18592	-0.61831
z	-3.26282	1.81345	-1.44937
μ [Debye]			4.09285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27040911	Eh
Dispersion correction	-0.0117814	Eh
Final Single Point Energy	-934.18215317	Eh
Nuclear Repulsion	952.20961212	Eh

Report data

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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