/9H2O/7H2O-OH-H3O-BF3/gas CONF208

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF208_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497690
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF208_orca
B	0.731901	-1.545995	0.726886
F	-0.309633	-0.597993	0.672763
F	0.770817	-2.140490	1.971988
F	0.484166	-2.544390	-0.260237
O	1.970482	-0.831220	0.411619
H	2.702327	-1.438648	0.275969
H	-0.623428	-0.408561	-2.709852
H	1.157645	1.850213	-0.851070
O	-0.392088	0.555655	-2.827684
H	-1.154907	1.125324	-2.331925
O	-3.030930	-0.406005	-0.304501
H	-2.989878	-1.062665	-1.006491
H	0.491002	0.764553	-2.292863
H	-2.271320	-0.615654	0.251887
O	1.563075	1.167060	-1.421298
H	1.800719	0.436718	-0.811653
O	-1.102419	-1.920844	-2.309153
H	-1.044771	-2.598042	-2.986300
H	-0.547403	-2.221689	-1.562120
O	-0.074652	1.908728	2.546298
H	0.811066	1.510910	2.717914
H	-0.673906	1.158059	2.549204
O	-0.078807	2.833956	0.115472
H	-0.083753	2.493244	1.058389
H	0.044974	3.783601	0.173071
O	-2.051302	1.814722	-1.522110
H	-2.544665	1.116721	-1.032131
H	-1.490592	2.279934	-0.865770
O	2.277662	0.611336	2.821506
H	2.311570	0.169286	1.955355
H	2.153685	-0.109260	3.444092

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	F3	1.380296
B1	O5	1.464370
B1	F4	1.425685
B1	F2	1.409408
O5	H6	0.960712
H7	O9	0.998556
H8	O15	0.977871
O9	H10	1.073402
O9	H13	1.053337
O11	H14	0.964639
O11	H12	0.962121
O15	H16	0.980582
O17	H19	0.978064
O17	H18	0.959400
O20	H21	0.986006
O20	H22	0.960530
O23	H25	0.959409
O23	H24	1.002597
O26	H27	0.985237
O26	H28	0.980612
O29	H31	0.960334
O29	H30	0.973024

Total SCF energy

	Value	Units
Total Energy	-1010.56196244	Eh
Nuclear Repulsion	1107.50435577	Eh
Electronic Energy	-2118.06631821	Eh
One Electron Energy	-3607.52915623	Eh
Two Electron Energy	1489.46283802	Eh
Potential Energy	-2014.97767631	Eh
Kinetic Energy	1004.41571387	Eh
Virial Ratio	2.00611923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81340	4.04193	0.22853
y	14.87305	-15.32379	-0.45074
z	-7.11463	6.27415	-0.84048
μ [Debye]			2.49278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56196244	Eh
Dispersion correction	-0.01368846	Eh
Final Single Point Energy	-1010.46322327	Eh
Nuclear Repulsion	1107.50435577	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF208_orca
B	0.732182	-1.546288	0.727090
F	-0.309549	-0.598564	0.673398
F	0.771839	-2.140747	1.972220
F	0.484236	-2.544867	-0.259909
O	1.970441	-0.831256	0.411217
H	2.702330	-1.438495	0.275214
H	-0.623469	-0.408292	-2.710029
H	1.157276	1.850847	-0.851162
O	-0.392299	0.555827	-2.827824
H	-1.155379	1.124976	-2.332243
O	-3.031594	-0.406164	-0.305241
H	-2.990045	-1.063111	-1.006794
H	0.490506	0.764484	-2.292389
H	-2.271921	-0.615029	0.251336
O	1.562555	1.167465	-1.421315
H	1.800547	0.437328	-0.811464
O	-1.101571	-1.920854	-2.309445
H	-1.042946	-2.598844	-2.985801
H	-0.549000	-2.221495	-1.560432
O	-0.074671	1.908616	2.546331
H	0.810941	1.510687	2.718290
H	-0.674059	1.158059	2.549382
O	-0.078844	2.833437	0.115577
H	-0.082942	2.493030	1.058595
H	0.045622	3.783183	0.172848
O	-2.051810	1.814854	-1.522488
H	-2.543412	1.117198	-1.030305
H	-1.490878	2.282158	-0.867908
O	2.277581	0.611020	2.821552
H	2.311708	0.169263	1.955224
H	2.153262	-0.109862	3.443729

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	F3	1.380327
B1	O5	1.464354
B1	F4	1.425764
B1	F2	1.409350
O5	H6	0.960676
H7	O9	0.998419
H8	O15	0.977925
O9	H10	1.073230
O9	H13	1.053363
O11	H14	0.964627
O11	H12	0.962020
O15	H16	0.980642
O17	H19	0.978131
O17	H18	0.959461
O20	H21	0.986015
O20	H22	0.960526
O23	H25	0.959578
O23	H24	1.002585
O26	H27	0.985211
O26	H28	0.980557
O29	H31	0.960328
O29	H30	0.973056

Total SCF energy

	Value	Units
Total Energy	-1010.56194255	Eh
Nuclear Repulsion	1107.46120609	Eh
Electronic Energy	-2118.02314863	Eh
One Electron Energy	-3607.44164413	Eh
Two Electron Energy	1489.41849550	Eh
Potential Energy	-2014.97739160	Eh
Kinetic Energy	1004.41544905	Eh
Virial Ratio	2.00611947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81525	4.04478	0.22953
y	14.87832	-15.32616	-0.44783
z	-7.11537	6.27703	-0.83833
μ [Debye]			2.48530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56194255	Eh
Dispersion correction	-0.01368754	Eh
Final Single Point Energy	-1010.46321318	Eh
Nuclear Repulsion	1107.46120609	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF208_orca
B	0.732374	-1.546377	0.727322
F	-0.309416	-0.598776	0.673443
F	0.772098	-2.140612	1.972576
F	0.484509	-2.545254	-0.259436
O	1.970553	-0.831319	0.411204
H	2.702457	-1.438514	0.275193
H	-0.623590	-0.408228	-2.709450
H	1.157031	1.850748	-0.851111
O	-0.392477	0.555799	-2.827850
H	-1.155352	1.125179	-2.332465
O	-3.031474	-0.405665	-0.305360
H	-2.990723	-1.062683	-1.006866
H	0.490459	0.764736	-2.292635
H	-2.271856	-0.615164	0.251024
O	1.562332	1.167454	-1.421412
H	1.800221	0.437135	-0.811709
O	-1.101547	-1.920966	-2.308577
H	-1.043725	-2.598304	-2.985692
H	-0.547066	-2.221831	-1.561086
O	-0.074600	1.908738	2.546331
H	0.811043	1.510796	2.718126
H	-0.673986	1.158180	2.549480
O	-0.078170	2.833417	0.115521
H	-0.083403	2.492867	1.058499
H	0.045763	3.783266	0.173104
O	-2.051661	1.815421	-1.522594
H	-2.544678	1.117502	-1.032205
H	-1.490914	2.280828	-0.866595
O	2.277537	0.610960	2.821575
H	2.311751	0.169220	1.955237
H	2.153147	-0.109988	3.443664

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	F3	1.380344
B1	O5	1.464352
B1	F4	1.425792
B1	F2	1.409318
O5	H6	0.960660
H7	O9	0.998389
H8	O15	0.977958
O9	H10	1.073116
O9	H13	1.053416
O11	H14	0.964610
O11	H12	0.962000
O15	H16	0.980660
O17	H19	0.978116
O17	H18	0.959487
O20	H21	0.986020
O20	H22	0.960526
O23	H25	0.959629
O23	H24	1.002601
O26	H27	0.985210
O26	H28	0.980498
O29	H31	0.960330
O29	H30	0.973060

Total SCF energy

	Value	Units
Total Energy	-1010.56195628	Eh
Nuclear Repulsion	1107.45597300	Eh
Electronic Energy	-2118.01792928	Eh
One Electron Energy	-3607.43240523	Eh
Two Electron Energy	1489.41447595	Eh
Potential Energy	-2014.97764836	Eh
Kinetic Energy	1004.41569208	Eh
Virial Ratio	2.00611924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81889	4.04605	0.22716
y	14.87827	-15.32715	-0.44887
z	-7.11929	6.27873	-0.84057
μ [Debye]			2.48998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56195628	Eh
Dispersion correction	-0.01368742	Eh
Final Single Point Energy	-1010.46322607	Eh
Nuclear Repulsion	1107.455973	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF208_orca
B	0.732534	-1.546496	0.727373
F	-0.309276	-0.598934	0.673653
F	0.772299	-2.140939	1.972532
F	0.484636	-2.545285	-0.259466
O	1.970699	-0.831376	0.411315
H	2.702612	-1.438556	0.275134
H	-0.623509	-0.408228	-2.709428
H	1.156166	1.850330	-0.850729
O	-0.392547	0.555891	-2.827939
H	-1.155298	1.125439	-2.332760
O	-3.031523	-0.405694	-0.305084
H	-2.990355	-1.061939	-1.007365
H	0.490491	0.765131	-2.292822
H	-2.271961	-0.615479	0.251251
O	1.561913	1.167450	-1.421246
H	1.799818	0.436911	-0.811870
O	-1.101369	-1.921049	-2.308539
H	-1.042536	-2.598545	-2.985343
H	-0.547610	-2.221563	-1.560393
O	-0.074472	1.908752	2.546242
H	0.811080	1.510650	2.718107
H	-0.673977	1.158285	2.549184
O	-0.078485	2.833684	0.115433
H	-0.082811	2.492996	1.058406
H	0.046701	3.783261	0.173007
O	-2.052216	1.815425	-1.522769
H	-2.545060	1.117540	-1.032195
H	-1.491579	2.281193	-0.866923
O	2.277503	0.610785	2.821680
H	2.311763	0.169270	1.955260
H	2.153007	-0.110349	3.443548

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	F3	1.380349
B1	O5	1.464357
B1	F4	1.425792
B1	F2	1.409300
O5	H6	0.960682
H7	O9	0.998456
H8	O15	0.977980
O9	H10	1.073022
O9	H13	1.053512
O11	H14	0.964600
O11	H12	0.962056
O15	H16	0.980625
O17	H19	0.978100
O17	H18	0.959440
O20	H21	0.986015
O20	H22	0.960529
O23	H25	0.959522
O23	H24	1.002639
O26	H27	0.985191
O26	H28	0.980504
O29	H31	0.960340
O29	H30	0.973033

Total SCF energy

	Value	Units
Total Energy	-1010.56195105	Eh
Nuclear Repulsion	1107.43732419	Eh
Electronic Energy	-2117.99927524	Eh
One Electron Energy	-3607.39294541	Eh
Two Electron Energy	1489.39367016	Eh
Potential Energy	-2014.97747208	Eh
Kinetic Energy	1004.41552103	Eh
Virial Ratio	2.00611941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81884	4.04799	0.22915
y	14.87999	-15.32824	-0.44825
z	-7.12027	6.27905	-0.84122
μ [Debye]			2.49185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56195105	Eh
Dispersion correction	-0.01368717	Eh
Final Single Point Energy	-1010.46322157	Eh
Nuclear Repulsion	1107.43732419	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF208_orca
B	0.732766	-1.546753	0.727538
F	-0.309159	-0.599345	0.673885
F	0.772887	-2.141046	1.972765
F	0.484820	-2.545731	-0.259118
O	1.970769	-0.831495	0.411149
H	2.702751	-1.438578	0.274842
H	-0.623756	-0.408151	-2.709870
H	1.155848	1.850698	-0.850871
O	-0.392677	0.556010	-2.828027
H	-1.155479	1.125447	-2.333173
O	-3.031576	-0.405424	-0.305545
H	-2.990608	-1.062444	-1.007137
H	0.490210	0.764943	-2.292298
H	-2.272252	-0.614993	0.251199
O	1.561415	1.167476	-1.421193
H	1.799610	0.437288	-0.811544
O	-1.100769	-1.920974	-2.308243
H	-1.042201	-2.598648	-2.984862
H	-0.547057	-2.221563	-1.560095
O	-0.074283	1.908736	2.546095
H	0.811219	1.510542	2.718026
H	-0.673915	1.158369	2.549327
O	-0.077773	2.833580	0.115274
H	-0.083312	2.492760	1.058216
H	0.046832	3.783170	0.173168
O	-2.052686	1.815814	-1.523096
H	-2.545007	1.118103	-1.031805
H	-1.491879	2.282178	-0.867846
O	2.277412	0.610410	2.821785
H	2.311944	0.169065	1.955301
H	2.152545	-0.110881	3.443409

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	F3	1.380357
B1	O5	1.464359
B1	F4	1.425807
B1	F2	1.409279
O5	H6	0.960691
H7	O9	0.998481
H8	O15	0.978031
O9	H10	1.072849
O9	H13	1.053636
O11	H14	0.964601
O11	H12	0.962073
O15	H16	0.980604
O17	H19	0.978098
O17	H18	0.959419
O20	H21	0.986019
O20	H22	0.960531
O23	H25	0.959479
O23	H24	1.002661
O26	H27	0.985164
O26	H28	0.980486
O29	H31	0.960348
O29	H30	0.973022

Total SCF energy

	Value	Units
Total Energy	-1010.56195151	Eh
Nuclear Repulsion	1107.41961033	Eh
Electronic Energy	-2117.98156184	Eh
One Electron Energy	-3607.35922498	Eh
Two Electron Energy	1489.37766314	Eh
Potential Energy	-2014.97756776	Eh
Kinetic Energy	1004.41561624	Eh
Virial Ratio	2.00611931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82255	4.04987	0.22732
y	14.88292	-15.33052	-0.44761
z	-7.12140	6.28102	-0.84038
μ [Debye]			2.48820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56195151	Eh
Dispersion correction	-0.0136865	Eh
Final Single Point Energy	-1010.46322589	Eh
Nuclear Repulsion	1107.41961033	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF208_orca
B	0.732766	-1.546753	0.727538
F	-0.309159	-0.599345	0.673885
F	0.772887	-2.141046	1.972765
F	0.484820	-2.545731	-0.259118
O	1.970769	-0.831495	0.411149
H	2.702751	-1.438578	0.274842
H	-0.623756	-0.408151	-2.709870
H	1.155848	1.850698	-0.850871
O	-0.392677	0.556010	-2.828027
H	-1.155479	1.125447	-2.333173
O	-3.031576	-0.405424	-0.305545
H	-2.990608	-1.062444	-1.007137
H	0.490210	0.764943	-2.292298
H	-2.272252	-0.614993	0.251199
O	1.561415	1.167476	-1.421193
H	1.799610	0.437288	-0.811544
O	-1.100769	-1.920974	-2.308243
H	-1.042201	-2.598648	-2.984862
H	-0.547057	-2.221563	-1.560095
O	-0.074283	1.908736	2.546095
H	0.811219	1.510542	2.718026
H	-0.673915	1.158369	2.549327
O	-0.077773	2.833580	0.115274
H	-0.083312	2.492760	1.058216
H	0.046832	3.783170	0.173168
O	-2.052686	1.815814	-1.523096
H	-2.545007	1.118103	-1.031805
H	-1.491879	2.282178	-0.867846
O	2.277412	0.610410	2.821785
H	2.311944	0.169065	1.955301
H	2.152545	-0.110881	3.443409

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	F3	1.380357
B1	O5	1.464359
B1	F4	1.425807
B1	F2	1.409279
O5	H6	0.960691
H7	O9	0.998481
H8	O15	0.978031
O9	H10	1.072849
O9	H13	1.053636
O11	H14	0.964601
O11	H12	0.962073
O15	H16	0.980604
O17	H19	0.978098
O17	H18	0.959419
O20	H21	0.986019
O20	H22	0.960531
O23	H25	0.959479
O23	H24	1.002661
O26	H27	0.985164
O26	H28	0.980486
O29	H31	0.960348
O29	H30	0.973022

Total SCF energy

	Value	Units
Total Energy	-1010.56194677	Eh
Nuclear Repulsion	1107.41961033	Eh
Electronic Energy	-2117.98155710	Eh
One Electron Energy	-3607.35911159	Eh
Two Electron Energy	1489.37755449	Eh
Potential Energy	-2014.97744535	Eh
Kinetic Energy	1004.41549858	Eh
Virial Ratio	2.00611943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82255	4.05007	0.22751
y	14.88292	-15.33056	-0.44764
z	-7.12140	6.28100	-0.84041
μ [Debye]			2.48841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56194677	Eh
Dispersion correction	-0.0136865	Eh
Final Single Point Energy	-1010.46322115	Eh
Nuclear Repulsion	1107.41961033	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