/9H2O/7H2O-OH-H3O-BF3/gas CONF7

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497748
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 CONF7_orca
B	1.176783	-1.231239	0.332356
F	1.026265	-2.183758	1.336560
F	1.887867	-1.813504	-0.748037
F	-0.063601	-0.798951	-0.125935
O	1.878023	-0.032060	0.828442
H	2.751602	-0.256593	1.161069
H	-1.099486	1.919436	1.553166
H	1.360141	-1.127211	-2.295521
O	-1.762723	2.180711	0.883333
H	-1.159210	2.360839	-0.365679
O	0.093819	1.072903	2.603165
H	0.800842	0.712990	2.025148
H	-2.336846	1.385425	0.772913
H	0.523948	1.500241	3.345444
O	1.084447	-0.535289	-3.017293
H	1.420648	-0.915956	-3.830837
O	1.737928	1.786799	-1.311726
H	1.777213	1.163968	-2.052600
H	1.889382	1.230720	-0.523134
O	-3.004138	-0.174722	0.478022
H	-3.940868	-0.281562	0.653394
H	-2.536104	-0.704563	1.167065
O	-1.587818	0.269382	-2.474748
H	-1.934642	-0.234938	-1.727836
H	-0.751764	-0.163902	-2.725668
O	-0.745157	2.398775	-1.346999
H	0.261980	2.234479	-1.302742
H	-1.134756	1.601871	-1.858593
O	-1.675105	-1.333314	2.523762
H	-1.016475	-1.944387	2.176381
H	-1.147512	-0.569713	2.797022

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	1.391207
B1	O5	1.475083
B1	F3	1.418422
B1	F2	1.392255
O5	H6	0.961351
H7	O9	0.978174
H8	O15	0.973311
O9	H13	0.987061
H10	O26	1.065771
O11	H14	0.958440
O11	H12	0.981592
O15	H16	0.959058
O17	H19	0.976749
O17	H18	0.968688
O20	H22	0.987202
O20	H21	0.958975
O23	H25	0.974516
O23	H24	0.965662
O26	H28	1.023998
O26	H27	1.021409
O29	H31	0.967529
O29	H30	0.963264

Total SCF energy

	Value	Units
Total Energy	-1010.56557021	Eh
Nuclear Repulsion	1122.45694477	Eh
Electronic Energy	-2133.02251497	Eh
One Electron Energy	-3638.08760986	Eh
Two Electron Energy	1505.06509489	Eh
Potential Energy	-2014.95089490	Eh
Kinetic Energy	1004.38532469	Eh
Virial Ratio	2.00615326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28996	9.88472	0.59476
y	13.25114	-13.11523	0.13591
z	-1.54205	1.73565	0.19360
μ [Debye]			1.62693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56557021	Eh
Dispersion correction	-0.01405335	Eh
Final Single Point Energy	-1010.46499437	Eh
Nuclear Repulsion	1122.45694477	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF7_orca
B	1.176484	-1.232556	0.332219
F	1.025419	-2.185644	1.336042
F	1.888231	-1.814701	-0.747847
F	-0.063490	-0.800718	-0.126738
O	1.877188	-0.033304	0.829685
H	2.750473	-0.256992	1.162335
H	-1.099954	1.918214	1.551861
H	1.365172	-1.125415	-2.296005
O	-1.763182	2.179545	0.882265
H	-1.160921	2.360625	-0.366563
O	0.092860	1.072685	2.603656
H	0.799675	0.712664	2.025497
H	-2.337598	1.384125	0.772426
H	0.523245	1.501253	3.345349
O	1.082620	-0.536617	-3.017404
H	1.420220	-0.915150	-3.830814
O	1.738322	1.787008	-1.310579
H	1.780424	1.165014	-2.051734
H	1.889704	1.230555	-0.522108
O	-3.004955	-0.175564	0.479392
H	-3.941297	-0.281954	0.656228
H	-2.535827	-0.703865	1.169014
O	-1.590356	0.270591	-2.476276
H	-1.936632	-0.233725	-1.729165
H	-0.755032	-0.163591	-2.727707
O	-0.743927	2.398397	-1.347059
H	0.263122	2.233134	-1.300430
H	-1.133732	1.602818	-1.860496
O	-1.672363	-1.331140	2.522852
H	-1.013338	-1.941572	2.175137
H	-1.145868	-0.567238	2.796916

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	1.390921
B1	O5	1.475352
B1	F3	1.418457
B1	F2	1.392429
O5	H6	0.960895
H7	O9	0.978020
H8	O15	0.973106
O9	H13	0.987275
H10	O26	1.066153
O11	H14	0.958650
O11	H12	0.981565
O15	H16	0.958591
O17	H19	0.976854
O17	H18	0.968483
O20	H22	0.987300
O20	H21	0.958815
O23	H25	0.974422
O23	H24	0.965617
O26	H28	1.023968
O26	H27	1.021584
O29	H31	0.967396
O29	H30	0.963248

Total SCF energy

	Value	Units
Total Energy	-1010.56552970	Eh
Nuclear Repulsion	1122.40349520	Eh
Electronic Energy	-2132.96902489	Eh
One Electron Energy	-3637.98085938	Eh
Two Electron Energy	1505.01183449	Eh
Potential Energy	-2014.95208229	Eh
Kinetic Energy	1004.38655259	Eh
Virial Ratio	2.00615199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28266	9.88489	0.60223
y	13.27114	-13.12480	0.14634
z	-1.53943	1.73402	0.19459
μ [Debye]			1.65111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5655297	Eh
Dispersion correction	-0.0140515	Eh
Final Single Point Energy	-1010.46499132	Eh
Nuclear Repulsion	1122.4034952	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF7_orca
B	1.176185	-1.234323	0.331449
F	1.025144	-2.188738	1.334344
F	1.889379	-1.814873	-0.748583
F	-0.063374	-0.802813	-0.127789
O	1.875908	-0.035151	0.831392
H	2.749022	-0.257924	1.164236
H	-1.102638	1.917261	1.551342
H	1.362794	-1.125305	-2.296640
O	-1.764458	2.178202	0.880382
H	-1.158514	2.357553	-0.365549
O	0.091550	1.073388	2.603688
H	0.798159	0.711441	2.026481
H	-2.339052	1.382580	0.770673
H	0.522054	1.502752	3.345024
O	1.085184	-0.534823	-3.018312
H	1.420350	-0.916324	-3.830965
O	1.739153	1.787827	-1.307580
H	1.783522	1.167451	-2.049680
H	1.888846	1.230008	-0.519684
O	-3.006057	-0.176369	0.482282
H	-3.941857	-0.283112	0.661256
H	-2.534689	-0.703618	1.171497
O	-1.592165	0.271970	-2.479369
H	-1.939633	-0.232020	-1.732601
H	-0.757227	-0.163625	-2.729280
O	-0.742552	2.397644	-1.346880
H	0.264967	2.232780	-1.302201
H	-1.133646	1.603828	-1.861717
O	-1.668802	-1.327756	2.522447
H	-1.009752	-1.937587	2.173699
H	-1.143113	-0.563436	2.796686

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	1.390542
B1	O5	1.475659
B1	F3	1.418504
B1	F2	1.392666
O5	H6	0.960594
H7	O9	0.977897
H8	O15	0.972906
O9	H13	0.987527
H10	O26	1.066603
O11	H14	0.958784
O11	H12	0.981565
O15	H16	0.958271
O17	H19	0.976908
O17	H18	0.968270
O20	H22	0.987520
O20	H21	0.958722
O23	H25	0.974331
O23	H24	0.965610
O26	H28	1.023795
O26	H27	1.021896
O29	H31	0.967337
O29	H30	0.963258

Total SCF energy

	Value	Units
Total Energy	-1010.56549839	Eh
Nuclear Repulsion	1122.30674870	Eh
Electronic Energy	-2132.87224710	Eh
One Electron Energy	-3637.78159837	Eh
Two Electron Energy	1504.90935128	Eh
Potential Energy	-2014.95351220	Eh
Kinetic Energy	1004.38801381	Eh
Virial Ratio	2.00615050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28768	9.88595	0.59828
y	13.28481	-13.13755	0.14726
z	-1.53015	1.72715	0.19700
μ [Debye]			1.64418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56549839	Eh
Dispersion correction	-0.01404975	Eh
Final Single Point Energy	-1010.46499995	Eh
Nuclear Repulsion	1122.3067487	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF7_orca
B	1.175444	-1.235119	0.330727
F	1.023934	-2.190475	1.332763
F	1.889951	-1.814058	-0.749110
F	-0.063644	-0.803081	-0.129128
O	1.874713	-0.036317	0.832211
H	2.747920	-0.259384	1.165680
H	-1.102688	1.917196	1.549541
H	1.361168	-1.125255	-2.297485
O	-1.765240	2.177154	0.878787
H	-1.161129	2.358493	-0.366795
O	0.090895	1.073487	2.603566
H	0.797832	0.712313	2.026178
H	-2.339513	1.381062	0.769918
H	0.520951	1.503560	3.344529
O	1.086429	-0.533741	-3.019499
H	1.421764	-0.916342	-3.832043
O	1.740120	1.787720	-1.305255
H	1.784763	1.168245	-2.048216
H	1.889449	1.229085	-0.517940
O	-3.006304	-0.176744	0.484633
H	-3.941939	-0.283639	0.665119
H	-2.533595	-0.703819	1.173334
O	-1.592804	0.272437	-2.481218
H	-1.941205	-0.231874	-1.735064
H	-0.757935	-0.163373	-2.730640
O	-0.741496	2.397300	-1.347020
H	0.265740	2.230648	-1.299150
H	-1.132909	1.604416	-1.862264
O	-1.666879	-1.326156	2.523217
H	-1.007704	-1.935696	2.174112
H	-1.141401	-0.561150	2.796646

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	1.390490
B1	O5	1.475666
B1	F3	1.418358
B1	F2	1.392744
O5	H6	0.960964
H7	O9	0.977990
H8	O15	0.972972
O9	H13	0.987626
H10	O26	1.066977
O11	H14	0.958612
O11	H12	0.981623
O15	H16	0.958677
O17	H19	0.976851
O17	H18	0.968366
O20	H22	0.987710
O20	H21	0.958861
O23	H25	0.974242
O23	H24	0.965639
O26	H28	1.023399
O26	H27	1.022051
O29	H31	0.967535
O29	H30	0.963289

Total SCF energy

	Value	Units
Total Energy	-1010.56550409	Eh
Nuclear Repulsion	1122.29632079	Eh
Electronic Energy	-2132.86182488	Eh
One Electron Energy	-3637.76110451	Eh
Two Electron Energy	1504.89927964	Eh
Potential Energy	-2014.95207921	Eh
Kinetic Energy	1004.38657512	Eh
Virial Ratio	2.00615194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28636	9.88279	0.59644
y	13.28972	-13.14127	0.14845
z	-1.52084	1.72051	0.19966
μ [Debye]			1.64264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56550409	Eh
Dispersion correction	-0.01404976	Eh
Final Single Point Energy	-1010.46500207	Eh
Nuclear Repulsion	1122.29632079	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF7_orca
B	1.175444	-1.235119	0.330727
F	1.023934	-2.190475	1.332763
F	1.889951	-1.814058	-0.749110
F	-0.063644	-0.803081	-0.129128
O	1.874713	-0.036317	0.832211
H	2.747920	-0.259384	1.165680
H	-1.102688	1.917196	1.549541
H	1.361168	-1.125255	-2.297485
O	-1.765240	2.177154	0.878787
H	-1.161129	2.358493	-0.366795
O	0.090895	1.073487	2.603566
H	0.797832	0.712313	2.026178
H	-2.339513	1.381062	0.769918
H	0.520951	1.503560	3.344529
O	1.086429	-0.533741	-3.019499
H	1.421764	-0.916342	-3.832043
O	1.740120	1.787720	-1.305255
H	1.784763	1.168245	-2.048216
H	1.889449	1.229085	-0.517940
O	-3.006304	-0.176744	0.484633
H	-3.941939	-0.283639	0.665119
H	-2.533595	-0.703819	1.173334
O	-1.592804	0.272437	-2.481218
H	-1.941205	-0.231874	-1.735064
H	-0.757935	-0.163373	-2.730640
O	-0.741496	2.397300	-1.347020
H	0.265740	2.230648	-1.299150
H	-1.132909	1.604416	-1.862264
O	-1.666879	-1.326156	2.523217
H	-1.007704	-1.935696	2.174112
H	-1.141401	-0.561150	2.796646

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	1.390490
B1	O5	1.475666
B1	F3	1.418358
B1	F2	1.392744
O5	H6	0.960964
H7	O9	0.977990
H8	O15	0.972972
O9	H13	0.987626
H10	O26	1.066977
O11	H14	0.958612
O11	H12	0.981623
O15	H16	0.958677
O17	H19	0.976851
O17	H18	0.968366
O20	H22	0.987710
O20	H21	0.958861
O23	H25	0.974242
O23	H24	0.965639
O26	H28	1.023399
O26	H27	1.022051
O29	H31	0.967535
O29	H30	0.963289

Total SCF energy

	Value	Units
Total Energy	-1010.56549667	Eh
Nuclear Repulsion	1122.29632079	Eh
Electronic Energy	-2132.86181745	Eh
One Electron Energy	-3637.76067290	Eh
Two Electron Energy	1504.89885545	Eh
Potential Energy	-2014.95161249	Eh
Kinetic Energy	1004.38611583	Eh
Virial Ratio	2.00615240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28636	9.88285	0.59649
y	13.28972	-13.14123	0.14849
z	-1.52084	1.72049	0.19964
μ [Debye]			1.64278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56549667	Eh
Dispersion correction	-0.01404976	Eh
Final Single Point Energy	-1010.46499464	Eh
Nuclear Repulsion	1122.29632079	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