/8H2O/8h2O-BF3/gas CONF24

Title:	/8H2O/8h2O-BF3/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495765
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF24_orca
B	1.368353	-0.795984	0.592048
F	2.611342	-1.238215	0.930248
F	1.448447	0.037176	-0.547998
F	0.489581	-1.855271	0.321374
O	0.780287	-0.017357	1.736192
H	1.164100	0.906615	1.840540
H	-0.278883	0.104195	1.764385
H	-1.060839	1.118180	-2.085940
H	-2.225253	-2.051342	0.247445
O	-1.633888	0.448401	1.769825
H	-1.681867	1.351514	1.411581
O	1.426055	2.500185	1.769042
H	0.601877	2.832531	1.361528
H	-2.133732	-0.145143	1.154406
H	2.132300	2.694632	1.148672
O	-0.456012	1.814394	-1.775527
H	0.330984	1.325564	-1.504635
O	-2.740134	-1.262387	0.060873
H	-2.497518	-1.008298	-0.848445
O	-1.023075	2.907601	0.529472
H	-0.885787	2.556947	-0.392671
H	-1.512037	3.728983	0.455671
O	0.319035	-2.164268	-2.501362
H	0.433033	-2.311882	-1.552185
H	1.118017	-1.698226	-2.757387
O	-1.793492	-0.555312	-2.471092
H	-2.351708	-0.700308	-3.237904
H	-1.012837	-1.158102	-2.566142

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	1.503711
B1	F4	1.402709
B1	F2	1.361973
B1	F3	1.414311
O5	H7	1.066495
O5	H6	1.005945
H8	O16	0.973081
H9	O18	0.960397
O10	H11	0.972756
O10	H14	0.990393
O12	H13	0.977646
O12	H15	0.959922
O16	H17	0.965246
O18	H19	0.974825
O20	H22	0.958749
O20	H21	0.996069
O23	H24	0.967327
O23	H25	0.959748
O26	H28	0.990865
O26	H27	0.959494

Total SCF energy

	Value	Units
Total Energy	-934.26950811	Eh
Nuclear Repulsion	956.33750527	Eh
Electronic Energy	-1890.60701338	Eh
One Electron Energy	-3200.46411668	Eh
Two Electron Energy	1309.85710330	Eh
Potential Energy	-1862.89536292	Eh
Kinetic Energy	928.62585481	Eh
Virial Ratio	2.00607742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.08726	14.11346	-0.97380
y	10.58499	-9.32588	1.25911
z	-6.33211	4.44408	-1.88803
μ [Debye]			6.27691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26950811	Eh
Dispersion correction	-0.01188965	Eh
Final Single Point Energy	-934.18061393	Eh
Nuclear Repulsion	956.33750527	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF24_orca
B	1.368259	-0.796616	0.592123
F	2.611149	-1.238503	0.930988
F	1.447343	0.035305	-0.548894
F	0.489531	-1.856299	0.322965
O	0.781316	-0.017019	1.736080
H	1.165150	0.906947	1.838720
H	-0.277594	0.104040	1.765890
H	-1.060867	1.118133	-2.085297
H	-2.228221	-2.051317	0.246816
O	-1.632546	0.448163	1.769314
H	-1.682664	1.349934	1.407994
O	1.425477	2.500739	1.768856
H	0.601712	2.833228	1.360383
H	-2.133890	-0.148436	1.158171
H	2.132817	2.696183	1.150448
O	-0.456103	1.814648	-1.775112
H	0.331405	1.326329	-1.504727
O	-2.740649	-1.260826	0.059635
H	-2.497246	-1.008752	-0.849985
O	-1.024925	2.907378	0.529760
H	-0.882522	2.561023	-0.393358
H	-1.513686	3.729087	0.457379
O	0.318640	-2.164362	-2.499895
H	0.435465	-2.309113	-1.549963
H	1.118760	-1.700831	-2.761838
O	-1.792903	-0.554042	-2.471713
H	-2.351815	-0.699288	-3.237723
H	-1.015027	-1.160894	-2.564942

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	1.503633
B1	F4	1.402689
B1	F2	1.361936
B1	F3	1.414308
O5	H7	1.066224
O5	H6	1.005772
H8	O16	0.973184
H9	O18	0.960466
O10	H11	0.972756
O10	H14	0.990339
O12	H13	0.977746
O12	H15	0.959665
O16	H17	0.965263
O18	H19	0.974779
O20	H22	0.958818
O20	H21	0.996186
O23	H24	0.967973
O23	H25	0.961076
O26	H28	0.990985
O26	H27	0.959297

Total SCF energy

	Value	Units
Total Energy	-934.26951828	Eh
Nuclear Repulsion	956.33435759	Eh
Electronic Energy	-1890.60387587	Eh
One Electron Energy	-3200.47176320	Eh
Two Electron Energy	1309.86788733	Eh
Potential Energy	-1862.89182871	Eh
Kinetic Energy	928.62231044	Eh
Virial Ratio	2.00608128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.08238	14.11142	-0.97095
y	10.58952	-9.33268	1.25684
z	-6.33545	4.44628	-1.88917
μ [Debye]			6.27333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26951828	Eh
Dispersion correction	-0.01188694	Eh
Final Single Point Energy	-934.18060507	Eh
Nuclear Repulsion	956.33435759	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF24_orca
B	1.368614	-0.797081	0.592447
F	2.611453	-1.238619	0.931948
F	1.447375	0.034258	-0.548959
F	0.490317	-1.857214	0.323551
O	0.781569	-0.017037	1.736004
H	1.165153	0.907013	1.838176
H	-0.277244	0.103684	1.765342
H	-1.060067	1.118529	-2.085913
H	-2.229718	-2.052179	0.245858
O	-1.632114	0.447696	1.768889
H	-1.681286	1.350119	1.409052
O	1.425915	2.500851	1.768429
H	0.601942	2.833843	1.360769
H	-2.133168	-0.147226	1.156083
H	2.133387	2.697712	1.150748
O	-0.455847	1.815255	-1.774854
H	0.331855	1.327168	-1.504663
O	-2.741916	-1.261308	0.059670
H	-2.497953	-1.007909	-0.849473
O	-1.024116	2.908391	0.529886
H	-0.887384	2.557585	-0.392409
H	-1.514789	3.728949	0.457148
O	0.317412	-2.165262	-2.498689
H	0.436277	-2.307004	-1.548340
H	1.117946	-1.704213	-2.764921
O	-1.793276	-0.554080	-2.470904
H	-2.350993	-0.699316	-3.237739
H	-1.012960	-1.157746	-2.565013

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	1.503600
B1	F4	1.402709
B1	F2	1.361934
B1	F3	1.414261
O5	H7	1.066077
O5	H6	1.005706
H8	O16	0.973276
H9	O18	0.960463
O10	H11	0.972763
O10	H14	0.990211
O12	H13	0.977753
O12	H15	0.959584
O16	H17	0.965249
O18	H19	0.974818
O20	H22	0.958836
O20	H21	0.996187
O23	H24	0.968185
O23	H25	0.961405
O26	H28	0.991041
O26	H27	0.959259

Total SCF energy

	Value	Units
Total Energy	-934.26951368	Eh
Nuclear Repulsion	956.28047631	Eh
Electronic Energy	-1890.54999000	Eh
One Electron Energy	-3200.36320565	Eh
Two Electron Energy	1309.81321565	Eh
Potential Energy	-1862.89198367	Eh
Kinetic Energy	928.62246999	Eh
Virial Ratio	2.00608110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.08516	14.11533	-0.96983
y	10.59680	-9.33700	1.25980
z	-6.34297	4.44945	-1.89352
μ [Debye]			6.28452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26951368	Eh
Dispersion correction	-0.01188582	Eh
Final Single Point Energy	-934.18060626	Eh
Nuclear Repulsion	956.28047631	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF24_orca
B	1.369561	-0.797224	0.592572
F	2.612414	-1.238613	0.932291
F	1.448505	0.034311	-0.548579
F	0.491725	-1.857597	0.322811
O	0.781618	-0.017311	1.735804
H	1.164858	0.906900	1.838505
H	-0.277269	0.103234	1.763736
H	-1.060429	1.118396	-2.084784
H	-2.230967	-2.052928	0.245020
O	-1.632345	0.446942	1.768939
H	-1.680615	1.350356	1.411527
O	1.425517	2.500909	1.767889
H	0.601463	2.833706	1.360402
H	-2.132849	-0.145781	1.153619
H	2.133219	2.698933	1.150639
O	-0.455904	1.815389	-1.775147
H	0.331717	1.327465	-1.504520
O	-2.742897	-1.261744	0.059600
H	-2.498678	-1.007255	-0.849233
O	-1.025194	2.907545	0.529740
H	-0.885203	2.559679	-0.393127
H	-1.515586	3.728294	0.457841
O	0.317121	-2.165569	-2.498259
H	0.435550	-2.305902	-1.547933
H	1.117422	-1.706088	-2.764737
O	-1.792775	-0.553957	-2.470565
H	-2.350683	-0.699017	-3.237446
H	-1.012901	-1.158205	-2.564442

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	1.503636
B1	F4	1.402768
B1	F2	1.361953
B1	F3	1.414181
O5	H7	1.066092
O5	H6	1.005776
H8	O16	0.973203
H9	O18	0.960430
O10	H11	0.972744
O10	H14	0.990173
O12	H13	0.977683
O12	H15	0.959715
O16	H17	0.965223
O18	H19	0.974877
O20	H22	0.958792
O20	H21	0.996138
O23	H24	0.967904
O23	H25	0.960529
O26	H28	0.991026
O26	H27	0.959380

Total SCF energy

	Value	Units
Total Energy	-934.26950488	Eh
Nuclear Repulsion	956.23938689	Eh
Electronic Energy	-1890.50889177	Eh
One Electron Energy	-3200.27805765	Eh
Two Electron Energy	1309.76916588	Eh
Potential Energy	-1862.89362448	Eh
Kinetic Energy	928.62411960	Eh
Virial Ratio	2.00607930

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.09290	14.12430	-0.96860
y	10.60207	-9.33711	1.26495
z	-6.34242	4.45039	-1.89203
μ [Debye]			6.28706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26950488	Eh
Dispersion correction	-0.01188493	Eh
Final Single Point Energy	-934.1806075	Eh
Nuclear Repulsion	956.23938689	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF24_orca
B	1.369561	-0.797224	0.592572
F	2.612414	-1.238613	0.932291
F	1.448505	0.034311	-0.548579
F	0.491725	-1.857597	0.322811
O	0.781618	-0.017311	1.735804
H	1.164858	0.906900	1.838505
H	-0.277269	0.103234	1.763736
H	-1.060429	1.118396	-2.084784
H	-2.230967	-2.052928	0.245020
O	-1.632345	0.446942	1.768939
H	-1.680615	1.350356	1.411527
O	1.425517	2.500909	1.767889
H	0.601463	2.833706	1.360402
H	-2.132849	-0.145781	1.153619
H	2.133219	2.698933	1.150639
O	-0.455904	1.815389	-1.775147
H	0.331717	1.327465	-1.504520
O	-2.742897	-1.261744	0.059600
H	-2.498678	-1.007255	-0.849233
O	-1.025194	2.907545	0.529740
H	-0.885203	2.559679	-0.393127
H	-1.515586	3.728294	0.457841
O	0.317121	-2.165569	-2.498259
H	0.435550	-2.305902	-1.547933
H	1.117422	-1.706088	-2.764737
O	-1.792775	-0.553957	-2.470565
H	-2.350683	-0.699017	-3.237446
H	-1.012901	-1.158205	-2.564442

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	1.503636
B1	F4	1.402768
B1	F2	1.361953
B1	F3	1.414181
O5	H7	1.066092
O5	H6	1.005776
H8	O16	0.973203
H9	O18	0.960430
O10	H11	0.972744
O10	H14	0.990173
O12	H13	0.977683
O12	H15	0.959715
O16	H17	0.965223
O18	H19	0.974877
O20	H22	0.958792
O20	H21	0.996138
O23	H24	0.967904
O23	H25	0.960529
O26	H28	0.991026
O26	H27	0.959380

Total SCF energy

	Value	Units
Total Energy	-934.26950966	Eh
Nuclear Repulsion	956.23938689	Eh
Electronic Energy	-1890.50889656	Eh
One Electron Energy	-3200.27837971	Eh
Two Electron Energy	1309.76948315	Eh
Potential Energy	-1862.89392518	Eh
Kinetic Energy	928.62441551	Eh
Virial Ratio	2.00607899

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.09290	14.12429	-0.96861
y	10.60207	-9.33714	1.26493
z	-6.34242	4.45042	-1.89199
μ [Debye]			6.28697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26950966	Eh
Dispersion correction	-0.01188493	Eh
Final Single Point Energy	-934.18061229	Eh
Nuclear Repulsion	956.23938689	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