/9H2O/7H2O-OH-H3O-BF3/gas CONF37

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497718
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 CONF37_orca
B	1.332911	-0.707459	0.768660
F	1.052381	-1.706672	1.721047
F	2.347003	-1.199592	-0.091731
F	0.193605	-0.449822	0.011290
O	1.720176	0.546386	1.398460
H	2.526664	0.462378	1.912524
H	-1.742475	1.364163	1.446378
H	2.060970	-0.533938	-1.768328
O	-2.294752	1.430902	0.630114
H	-1.559807	2.016054	-0.408415
O	-0.655322	1.231881	2.765970
H	-0.819677	0.443584	3.287728
H	-2.461974	0.518579	0.328467
H	0.222481	1.086700	2.369566
O	1.842019	0.019849	-2.535319
H	2.492956	-0.176105	-3.211157
O	1.504366	2.367745	-0.793268
H	1.813944	1.758572	-1.480808
H	1.661542	1.886921	0.038914
O	-2.590223	-1.090922	-0.655035
H	-3.483866	-1.407120	-0.801817
H	-2.122318	-1.804558	-0.163788
O	-1.083507	0.257164	-2.741209
H	-1.538549	-0.359200	-2.142300
H	-0.151154	-0.010774	-2.757072
O	-1.016162	2.345823	-1.266150
H	-0.025756	2.431768	-1.034130
H	-1.078404	1.577232	-1.938084
O	-1.333831	-3.070632	0.722517
H	-0.907640	-3.696660	0.132708
H	-0.600809	-2.641840	1.187483

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	1.418044
B1	F2	1.408604
B1	F4	1.392122
B1	O5	1.455592
O5	H6	0.960074
H7	O9	0.987801
H8	O15	0.971028
O9	H13	0.975340
H10	O26	1.067711
O11	H12	0.959508
O11	H14	0.974039
O15	H16	0.958579
O17	H19	0.973870
O17	H18	0.969351
O20	H22	0.984650
O20	H21	0.959231
O23	H24	0.972450
O23	H25	0.970219
O26	H28	1.022791
O26	H27	1.020845
O29	H31	0.968182
O29	H30	0.959909

Total SCF energy

	Value	Units
Total Energy	-1010.56336416	Eh
Nuclear Repulsion	1120.59505705	Eh
Electronic Energy	-2131.15842121	Eh
One Electron Energy	-3634.37813297	Eh
Two Electron Energy	1503.21971176	Eh
Potential Energy	-2014.95238103	Eh
Kinetic Energy	1004.38901686	Eh
Virial Ratio	2.00614737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.59939	11.04949	0.45010
y	6.66596	-8.19990	-1.53394
z	-6.52892	6.05463	-0.47428
μ [Debye]			4.23841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56336416	Eh
Dispersion correction	-0.0137712	Eh
Final Single Point Energy	-1010.46318268	Eh
Nuclear Repulsion	1120.59505705	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF37_orca
B	1.334240	-0.710886	0.768208
F	1.056856	-1.709297	1.722179
F	2.349447	-1.201282	-0.091303
F	0.194417	-0.457341	0.010658
O	1.718098	0.546073	1.395018
H	2.523495	0.464958	1.911415
H	-1.739817	1.361494	1.444787
H	2.062998	-0.532667	-1.767483
O	-2.293078	1.430235	0.629400
H	-1.571427	2.021736	-0.414843
O	-0.654405	1.229178	2.764502
H	-0.818303	0.442323	3.288146
H	-2.464565	0.518780	0.326993
H	0.223597	1.083662	2.368481
O	1.841546	0.020618	-2.533717
H	2.492901	-0.173057	-3.209850
O	1.503219	2.367427	-0.793374
H	1.813254	1.759793	-1.482242
H	1.662514	1.885115	0.037814
O	-2.587213	-1.090564	-0.655040
H	-3.482226	-1.401883	-0.802668
H	-2.122879	-1.806289	-0.163950
O	-1.082731	0.258175	-2.741144
H	-1.539300	-0.358760	-2.143873
H	-0.150637	-0.010760	-2.755996
O	-1.016050	2.347784	-1.267104
H	-0.027521	2.427460	-1.024706
H	-1.076295	1.579581	-1.939667
O	-1.334447	-3.067397	0.727196
H	-0.911280	-3.697372	0.140278
H	-0.599607	-2.636443	1.185246

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	1.417707
B1	F2	1.408484
B1	F4	1.391892
B1	O5	1.456085
O5	H6	0.960161
H7	O9	0.987765
H8	O15	0.970711
O9	H13	0.975504
H10	O26	1.068223
O11	H12	0.959274
O11	H14	0.974112
O15	H16	0.958608
O17	H19	0.974101
O17	H18	0.969474
O20	H22	0.984397
O20	H21	0.959042
O23	H24	0.972521
O23	H25	0.970230
O26	H28	1.022793
O26	H27	1.020928
O29	H31	0.967223
O29	H30	0.959381

Total SCF energy

	Value	Units
Total Energy	-1010.56341356	Eh
Nuclear Repulsion	1120.70675303	Eh
Electronic Energy	-2131.27016658	Eh
One Electron Energy	-3634.60899406	Eh
Two Electron Energy	1503.33882747	Eh
Potential Energy	-2014.95574813	Eh
Kinetic Energy	1004.39233457	Eh
Virial Ratio	2.00614409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.62890	11.06596	0.43707
y	6.70227	-8.23057	-1.52830
z	-6.52986	6.05446	-0.47540
μ [Debye]			4.21719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56341356	Eh
Dispersion correction	-0.01377282	Eh
Final Single Point Energy	-1010.46317885	Eh
Nuclear Repulsion	1120.70675303	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF37_orca
B	1.336142	-0.713819	0.767639
F	1.061554	-1.711912	1.722586
F	2.352316	-1.202277	-0.091431
F	0.195686	-0.463593	0.010275
O	1.716977	0.545258	1.393008
H	2.521529	0.466352	1.911109
H	-1.742400	1.360693	1.445400
H	2.063464	-0.531977	-1.767303
O	-2.293430	1.429908	0.628508
H	-1.563633	2.017735	-0.410752
O	-0.654588	1.226656	2.762806
H	-0.817396	0.440478	3.287660
H	-2.464495	0.518649	0.325273
H	0.222803	1.080997	2.365206
O	1.842169	0.022457	-2.532609
H	2.493349	-0.170902	-3.208995
O	1.500881	2.367042	-0.792065
H	1.811827	1.760519	-1.481599
H	1.657766	1.882392	0.038384
O	-2.586731	-1.089856	-0.656146
H	-3.482062	-1.400077	-0.803358
H	-2.123232	-1.804326	-0.162400
O	-1.082227	0.258818	-2.741353
H	-1.538134	-0.358265	-2.143719
H	-0.149803	-0.009083	-2.755579
O	-1.017841	2.348548	-1.267255
H	-0.027761	2.433499	-1.032367
H	-1.078083	1.580631	-1.940095
O	-1.335696	-3.063847	0.730574
H	-0.914653	-3.697817	0.146709
H	-0.599481	-2.632517	1.185402

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	1.417463
B1	F2	1.408372
B1	F4	1.391709
B1	O5	1.456501
O5	H6	0.960187
H7	O9	0.987794
H8	O15	0.970599
O9	H13	0.975504
H10	O26	1.068140
O11	H12	0.959194
O11	H14	0.974226
O15	H16	0.958604
O17	H19	0.974240
O17	H18	0.969544
O20	H22	0.984421
O20	H21	0.958919
O23	H24	0.972527
O23	H25	0.970251
O26	H28	1.022761
O26	H27	1.021101
O29	H31	0.966916
O29	H30	0.959215

Total SCF energy

	Value	Units
Total Energy	-1010.56347413	Eh
Nuclear Repulsion	1120.73725104	Eh
Electronic Energy	-2131.30072518	Eh
One Electron Energy	-3634.66243822	Eh
Two Electron Energy	1503.36171305	Eh
Potential Energy	-2014.95897901	Eh
Kinetic Energy	1004.39550488	Eh
Virial Ratio	2.00614098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.64922	11.08612	0.43691
y	6.73147	-8.25785	-1.52638
z	-6.52764	6.05298	-0.47466
μ [Debye]			4.21205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56347413	Eh
Dispersion correction	-0.01377556	Eh
Final Single Point Energy	-1010.46319717	Eh
Nuclear Repulsion	1120.73725104	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF37_orca
B	1.339202	-0.716037	0.766340
F	1.067480	-1.713992	1.722004
F	2.356057	-1.202243	-0.092871
F	0.197664	-0.468879	0.009772
O	1.717047	0.544351	1.391661
H	2.520920	0.467234	1.910985
H	-1.741937	1.362012	1.443863
H	2.063994	-0.530706	-1.768011
O	-2.293830	1.428865	0.627294
H	-1.565087	2.018327	-0.410853
O	-0.654542	1.223865	2.760787
H	-0.817485	0.437703	3.285888
H	-2.459897	0.516874	0.323685
H	0.221648	1.077073	2.360743
O	1.843725	0.025164	-2.532795
H	2.494884	-0.168219	-3.209162
O	1.498887	2.366797	-0.790622
H	1.809577	1.760692	-1.480532
H	1.654593	1.880766	0.039387
O	-2.588752	-1.088340	-0.657245
H	-3.483406	-1.400378	-0.805113
H	-2.123676	-1.801514	-0.162517
O	-1.080987	0.259379	-2.741649
H	-1.535935	-0.356982	-2.142564
H	-0.148309	-0.007600	-2.755404
O	-1.019140	2.349395	-1.267462
H	-0.028903	2.433174	-1.031970
H	-1.079790	1.581361	-1.939962
O	-1.338634	-3.059346	0.735198
H	-0.919929	-3.698457	0.154620
H	-0.600610	-2.630016	1.190238

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	1.417263
B1	F2	1.408205
B1	F4	1.391615
B1	O5	1.456836
O5	H6	0.960133
H7	O9	0.987846
H8	O15	0.970775
O9	H13	0.975441
H10	O26	1.068383
O11	H12	0.959339
O11	H14	0.974316
O15	H16	0.958581
O17	H19	0.974364
O17	H18	0.969468
O20	H22	0.984718
O20	H21	0.958978
O23	H24	0.972513
O23	H25	0.970235
O26	H28	1.022649
O26	H27	1.021296
O29	H31	0.967505
O29	H30	0.959608

Total SCF energy

	Value	Units
Total Energy	-1010.56350816	Eh
Nuclear Repulsion	1120.67933245	Eh
Electronic Energy	-2131.24284062	Eh
One Electron Energy	-3634.53664620	Eh
Two Electron Energy	1503.29380559	Eh
Potential Energy	-2014.95778973	Eh
Kinetic Energy	1004.39428156	Eh
Virial Ratio	2.00614224

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.67980	11.11436	0.43456
y	6.74859	-8.28006	-1.53147
z	-6.51659	6.04544	-0.47114
μ [Debye]			4.21985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56350816	Eh
Dispersion correction	-0.01377797	Eh
Final Single Point Energy	-1010.4632	Eh
Nuclear Repulsion	1120.67933245	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF37_orca
B	1.339202	-0.716037	0.766340
F	1.067480	-1.713992	1.722004
F	2.356057	-1.202243	-0.092871
F	0.197664	-0.468879	0.009772
O	1.717047	0.544351	1.391661
H	2.520920	0.467234	1.910985
H	-1.741937	1.362012	1.443863
H	2.063994	-0.530706	-1.768011
O	-2.293830	1.428865	0.627294
H	-1.565087	2.018327	-0.410853
O	-0.654542	1.223865	2.760787
H	-0.817485	0.437703	3.285888
H	-2.459897	0.516874	0.323685
H	0.221648	1.077073	2.360743
O	1.843725	0.025164	-2.532795
H	2.494884	-0.168219	-3.209162
O	1.498887	2.366797	-0.790622
H	1.809577	1.760692	-1.480532
H	1.654593	1.880766	0.039387
O	-2.588752	-1.088340	-0.657245
H	-3.483406	-1.400378	-0.805113
H	-2.123676	-1.801514	-0.162517
O	-1.080987	0.259379	-2.741649
H	-1.535935	-0.356982	-2.142564
H	-0.148309	-0.007600	-2.755404
O	-1.019140	2.349395	-1.267462
H	-0.028903	2.433174	-1.031970
H	-1.079790	1.581361	-1.939962
O	-1.338634	-3.059346	0.735198
H	-0.919929	-3.698457	0.154620
H	-0.600610	-2.630016	1.190238

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	1.417263
B1	F2	1.408205
B1	F4	1.391615
B1	O5	1.456836
O5	H6	0.960133
H7	O9	0.987846
H8	O15	0.970775
O9	H13	0.975441
H10	O26	1.068383
O11	H12	0.959339
O11	H14	0.974316
O15	H16	0.958581
O17	H19	0.974364
O17	H18	0.969468
O20	H22	0.984718
O20	H21	0.958978
O23	H24	0.972513
O23	H25	0.970235
O26	H28	1.022649
O26	H27	1.021296
O29	H31	0.967505
O29	H30	0.959608

Total SCF energy

	Value	Units
Total Energy	-1010.56350075	Eh
Nuclear Repulsion	1120.67933245	Eh
Electronic Energy	-2131.24283320	Eh
One Electron Energy	-3634.53656232	Eh
Two Electron Energy	1503.29372912	Eh
Potential Energy	-2014.95731932	Eh
Kinetic Energy	1004.39381857	Eh
Virial Ratio	2.00614269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.67980	11.11435	0.43455
y	6.74859	-8.28008	-1.53149
z	-6.51659	6.04545	-0.47113
μ [Debye]			4.21988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56350075	Eh
Dispersion correction	-0.01377797	Eh
Final Single Point Energy	-1010.46319259	Eh
Nuclear Repulsion	1120.67933245	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