/9H2O/7H2O-OH-H3O-BF3/gas CONF64

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF64_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497746
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 CONF64_orca
B	1.598612	-0.280578	0.616420
F	2.383629	-1.429411	0.356499
F	2.436858	0.806539	0.865071
F	0.808180	-0.007367	-0.501870
O	0.699195	-0.526620	1.752495
H	1.167653	-0.963651	2.467666
H	-2.273989	1.456097	1.475360
H	1.612965	-2.581799	-0.801860
O	-2.721358	1.082695	0.700362
H	-2.082196	1.636019	-0.417285
O	-0.532173	1.817637	2.418761
H	-0.068712	0.962437	2.272158
H	-2.528528	0.104423	0.750559
H	-0.333714	2.093204	3.315302
O	1.081729	-3.247533	-1.270780
H	1.069398	-4.014636	-0.694619
O	0.459513	3.048234	0.115040
H	0.170210	2.807377	1.015796
H	1.277123	2.550362	-0.000280
O	-1.934351	-1.425869	0.852993
H	-1.804798	-1.743312	-0.055622
H	-1.039147	-1.284968	1.198340
O	-0.848915	0.288855	-2.910773
H	-1.070369	-0.599162	-2.555205
H	0.111519	0.296944	-2.932962
O	-1.516873	2.080707	-1.205504
H	-0.682002	2.476365	-0.775098
H	-1.258660	1.374348	-1.894613
O	-1.283720	-2.182185	-1.813537
H	-0.399265	-2.597838	-1.644935
H	-1.794840	-2.816229	-2.320795

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	1.396424
B1	F2	1.415496
B1	O5	1.469746
B1	F3	1.395101
O5	H6	0.960166
H7	O9	0.969634
H8	O15	0.972265
O9	H13	0.998358
H10	O26	1.067065
O11	H12	0.983695
O11	H14	0.958702
O15	H16	0.959458
O17	H19	0.964189
O17	H18	0.976253
O20	H21	0.971152
O20	H22	0.969798
O23	H24	0.981858
O23	H25	0.960724
O26	H28	1.020043
O26	H27	1.019217
O29	H30	0.991693
O29	H31	0.959461

Total SCF energy

	Value	Units
Total Energy	-1010.56297327	Eh
Nuclear Repulsion	1113.28583398	Eh
Electronic Energy	-2123.84880725	Eh
One Electron Energy	-3619.65505431	Eh
Two Electron Energy	1495.80624706	Eh
Potential Energy	-2014.96457515	Eh
Kinetic Energy	1004.40160188	Eh
Virial Ratio	2.00613437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34289	16.24851	-0.09438
y	0.06986	-1.43379	-1.36393
z	-2.47349	3.22555	0.75205
μ [Debye]			3.96619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56297327	Eh
Dispersion correction	-0.0137871	Eh
Final Single Point Energy	-1010.46335939	Eh
Nuclear Repulsion	1113.28583398	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF64_orca
B	1.598767	-0.280834	0.614847
F	2.380934	-1.431628	0.353954
F	2.438999	0.804157	0.862691
F	0.807486	-0.005492	-0.502168
O	0.698410	-0.525306	1.751235
H	1.164778	-0.963045	2.467585
H	-2.274584	1.455972	1.476309
H	1.615959	-2.582032	-0.808508
O	-2.721698	1.081891	0.701333
H	-2.078918	1.630022	-0.417036
O	-0.532762	1.817422	2.418003
H	-0.065965	0.964108	2.269430
H	-2.530113	0.103355	0.753949
H	-0.332439	2.093954	3.313904
O	1.082236	-3.249328	-1.272009
H	1.064714	-4.008227	-0.686191
O	0.458258	3.050552	0.116276
H	0.169331	2.810016	1.017241
H	1.275491	2.552205	0.000760
O	-1.935108	-1.427484	0.852104
H	-1.806168	-1.745386	-0.056548
H	-1.039742	-1.285221	1.196335
O	-0.846614	0.288784	-2.908834
H	-1.066001	-0.599092	-2.551682
H	0.114749	0.298674	-2.933496
O	-1.517198	2.080080	-1.204303
H	-0.685146	2.481867	-0.773893
H	-1.253653	1.376727	-1.894167
O	-1.283804	-2.185560	-1.813170
H	-0.400219	-2.603391	-1.645040
H	-1.797006	-2.816674	-2.321814

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	1.396303
B1	F2	1.415690
B1	O5	1.470302
B1	F3	1.394497
O5	H6	0.960350
H7	O9	0.969760
H8	O15	0.972099
O9	H13	0.998502
H10	O26	1.066710
O11	H12	0.983930
O11	H14	0.958769
O15	H16	0.958863
O17	H19	0.964139
O17	H18	0.976255
O20	H21	0.971255
O20	H22	0.969749
O23	H24	0.981841
O23	H25	0.961730
O26	H28	1.019840
O26	H27	1.019312
O29	H30	0.991752
O29	H31	0.959375

Total SCF energy

	Value	Units
Total Energy	-1010.56296683	Eh
Nuclear Repulsion	1113.25595653	Eh
Electronic Energy	-2123.81892336	Eh
One Electron Energy	-3619.59348427	Eh
Two Electron Energy	1495.77456091	Eh
Potential Energy	-2014.96323618	Eh
Kinetic Energy	1004.40026934	Eh
Virial Ratio	2.00613570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.33720	16.24817	-0.08903
y	0.08717	-1.43520	-1.34803
z	-2.45750	3.21086	0.75336
μ [Debye]			3.93172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56296683	Eh
Dispersion correction	-0.01378631	Eh
Final Single Point Energy	-1010.46337582	Eh
Nuclear Repulsion	1113.25595653	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF64_orca
B	1.599365	-0.280667	0.611884
F	2.377974	-1.433845	0.349393
F	2.442234	0.801324	0.858957
F	0.806984	-0.002316	-0.503371
O	0.698049	-0.523018	1.748943
H	1.161416	-0.961440	2.466992
H	-2.273638	1.451007	1.478298
H	1.617691	-2.582085	-0.818054
O	-2.721938	1.079868	0.702427
H	-2.081641	1.636031	-0.414102
O	-0.530452	1.818858	2.416036
H	-0.068061	0.962909	2.266465
H	-2.530139	0.101103	0.750922
H	-0.329309	2.093778	3.312284
O	1.082041	-3.253696	-1.273154
H	1.055388	-3.999027	-0.670366
O	0.456824	3.056310	0.117349
H	0.167253	2.815164	1.017974
H	1.274300	2.558324	0.002415
O	-1.935944	-1.430469	0.851497
H	-1.807964	-1.749449	-0.057046
H	-1.040315	-1.285618	1.193797
O	-0.841194	0.289188	-2.905702
H	-1.058510	-0.599464	-2.549413
H	0.120831	0.301592	-2.931601
O	-1.516391	2.079844	-1.201925
H	-0.683338	2.479510	-0.771807
H	-1.255405	1.372979	-1.888828
O	-1.284116	-2.190079	-1.812115
H	-0.399913	-2.608220	-1.647384
H	-1.799098	-2.817316	-2.323635

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	1.396116
B1	F2	1.415964
B1	O5	1.471057
B1	F3	1.393620
O5	H6	0.960478
H7	O9	0.969893
H8	O15	0.972162
O9	H13	0.998559
H10	O26	1.066369
O11	H12	0.984289
O11	H14	0.958801
O15	H16	0.958948
O17	H19	0.964089
O17	H18	0.976283
O20	H21	0.971379
O20	H22	0.969692
O23	H24	0.981769
O23	H25	0.962453
O26	H28	1.019611
O26	H27	1.019172
O29	H30	0.991863
O29	H31	0.959315

Total SCF energy

	Value	Units
Total Energy	-1010.56292562	Eh
Nuclear Repulsion	1113.17691606	Eh
Electronic Energy	-2123.73984168	Eh
One Electron Energy	-3619.42473844	Eh
Two Electron Energy	1495.68489675	Eh
Potential Energy	-2014.96093601	Eh
Kinetic Energy	1004.39801039	Eh
Virial Ratio	2.00613792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34719	16.25133	-0.09586
y	0.09990	-1.43273	-1.33282
z	-2.42792	3.18520	0.75728
μ [Debye]			3.90402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56292562	Eh
Dispersion correction	-0.01378616	Eh
Final Single Point Energy	-1010.4633836	Eh
Nuclear Repulsion	1113.17691606	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF64_orca
B	1.599470	-0.279755	0.611165
F	2.379597	-1.431695	0.348390
F	2.441395	0.802859	0.859036
F	0.807360	-0.002179	-0.504513
O	0.698552	-0.523595	1.748086
H	1.162568	-0.961081	2.465970
H	-2.273875	1.451000	1.478188
H	1.615215	-2.582365	-0.817235
O	-2.722206	1.079536	0.702638
H	-2.080374	1.632840	-0.414678
O	-0.530679	1.817737	2.416181
H	-0.065715	0.963348	2.265804
H	-2.531077	0.100830	0.751538
H	-0.329745	2.092489	3.312443
O	1.080961	-3.255847	-1.271661
H	1.052211	-3.999326	-0.666001
O	0.456367	3.056777	0.118257
H	0.167414	2.813410	1.018567
H	1.274362	2.559924	0.001700
O	-1.935824	-1.430437	0.850740
H	-1.807658	-1.749221	-0.057798
H	-1.040187	-1.286528	1.193501
O	-0.840951	0.289244	-2.906209
H	-1.060461	-0.598619	-2.549784
H	0.120077	0.300297	-2.929138
O	-1.516233	2.079733	-1.201658
H	-0.684010	2.480560	-0.770963
H	-1.253298	1.374557	-1.889800
O	-1.283620	-2.189488	-1.812814
H	-0.398998	-2.606688	-1.648095
H	-1.797649	-2.817238	-2.324714

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	1.396146
B1	F2	1.415844
B1	O5	1.470952
B1	F3	1.393675
O5	H6	0.960241
H7	O9	0.969775
H8	O15	0.972373
O9	H13	0.998392
H10	O26	1.066445
O11	H12	0.984269
O11	H14	0.958722
O15	H16	0.959381
O17	H19	0.964139
O17	H18	0.976360
O20	H21	0.971335
O20	H22	0.969722
O23	H24	0.981593
O23	H25	0.961365
O26	H28	1.019778
O26	H27	1.019194
O29	H30	0.991839
O29	H31	0.959342

Total SCF energy

	Value	Units
Total Energy	-1010.56293232	Eh
Nuclear Repulsion	1113.18303166	Eh
Electronic Energy	-2123.74596398	Eh
One Electron Energy	-3619.42857588	Eh
Two Electron Energy	1495.68261190	Eh
Potential Energy	-2014.96280300	Eh
Kinetic Energy	1004.39987068	Eh
Virial Ratio	2.00613606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34988	16.25293	-0.09695
y	0.09235	-1.42388	-1.33154
z	-2.42061	3.18066	0.76005
μ [Debye]			3.90483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56293232	Eh
Dispersion correction	-0.01378786	Eh
Final Single Point Energy	-1010.46338591	Eh
Nuclear Repulsion	1113.18303166	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF64_orca
B	1.599470	-0.279755	0.611165
F	2.379597	-1.431695	0.348390
F	2.441395	0.802859	0.859036
F	0.807360	-0.002179	-0.504513
O	0.698552	-0.523595	1.748086
H	1.162568	-0.961081	2.465970
H	-2.273875	1.451000	1.478188
H	1.615215	-2.582365	-0.817235
O	-2.722206	1.079536	0.702638
H	-2.080374	1.632840	-0.414678
O	-0.530679	1.817737	2.416181
H	-0.065715	0.963348	2.265804
H	-2.531077	0.100830	0.751538
H	-0.329745	2.092489	3.312443
O	1.080961	-3.255847	-1.271661
H	1.052211	-3.999326	-0.666001
O	0.456367	3.056777	0.118257
H	0.167414	2.813410	1.018567
H	1.274362	2.559924	0.001700
O	-1.935824	-1.430437	0.850740
H	-1.807658	-1.749221	-0.057798
H	-1.040187	-1.286528	1.193501
O	-0.840951	0.289244	-2.906209
H	-1.060461	-0.598619	-2.549784
H	0.120077	0.300297	-2.929138
O	-1.516233	2.079733	-1.201658
H	-0.684010	2.480560	-0.770963
H	-1.253298	1.374557	-1.889800
O	-1.283620	-2.189488	-1.812814
H	-0.398998	-2.606688	-1.648095
H	-1.797649	-2.817238	-2.324714

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	1.396146
B1	F2	1.415844
B1	O5	1.470952
B1	F3	1.393675
O5	H6	0.960241
H7	O9	0.969775
H8	O15	0.972373
O9	H13	0.998392
H10	O26	1.066445
O11	H12	0.984269
O11	H14	0.958722
O15	H16	0.959381
O17	H19	0.964139
O17	H18	0.976360
O20	H21	0.971335
O20	H22	0.969722
O23	H24	0.981593
O23	H25	0.961365
O26	H28	1.019778
O26	H27	1.019194
O29	H30	0.991839
O29	H31	0.959342

Total SCF energy

	Value	Units
Total Energy	-1010.56293818	Eh
Nuclear Repulsion	1113.18303166	Eh
Electronic Energy	-2123.74596984	Eh
One Electron Energy	-3619.42914023	Eh
Two Electron Energy	1495.68317039	Eh
Potential Energy	-2014.96318186	Eh
Kinetic Energy	1004.40024367	Eh
Virial Ratio	2.00613570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34988	16.25295	-0.09694
y	0.09235	-1.42392	-1.33157
z	-2.42061	3.18068	0.76007
μ [Debye]			3.90494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56293818	Eh
Dispersion correction	-0.01378786	Eh
Final Single Point Energy	-1010.46339178	Eh
Nuclear Repulsion	1113.18303166	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