/9H2O/9Agua-BF3/gas CONF179

Title:	/9H2O/9Agua-BF3/gas CONF179_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498045
Program:	Orca 5.0.3 - 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/9Agua-BF3/gas CONF179_orca
B	0.942684	-1.489872	-0.621978
F	0.658961	-1.206973	0.736127
F	2.010315	-0.668132	-1.026851
F	1.226847	-2.816932	-0.777724
O	-0.227049	-1.139406	-1.479445
H	-0.604402	-0.143064	-1.420837
H	-1.002459	-1.798102	-1.396766
H	0.938847	3.169682	-2.404557
H	3.690149	1.900969	-0.219997
H	1.976500	1.562365	1.634074
O	-2.169689	-2.716217	-1.028185
H	-2.356471	-2.430415	-0.098936
O	-1.168039	1.113409	-1.305800
H	-0.528384	1.861083	-1.363097
H	-1.861831	-3.624561	-0.976991
H	-1.657645	1.190689	-0.461016
O	2.741960	1.771125	-0.154624
H	2.560761	0.869259	-0.477850
O	0.672894	3.063695	-1.488631
H	1.465271	2.753141	-1.016560
O	1.481259	1.150971	2.357945
H	1.302917	0.260542	2.035699
O	-0.914634	2.202117	2.834685
H	-1.075453	2.044301	3.766229
H	0.005637	1.882645	2.662012
O	-2.294642	-1.708294	1.442130
H	-1.350458	-1.732786	1.625085
H	-2.494564	-0.759460	1.349180
O	-2.495075	1.085766	1.093374
H	-3.335444	1.548559	1.084175
H	-1.929603	1.526507	1.788545

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	F2	1.415973
B1	F4	1.366050
B1	O5	1.492096
B1	F3	1.406775
O5	H6	1.067018
O5	H7	1.020773
H8	O19	0.959627
H9	O17	0.959268
H10	O21	0.968761
O11	H12	0.989987
O11	H15	0.960461
O13	H14	0.985626
O13	H16	0.979462
O17	H18	0.975023
O19	H20	0.973219
O21	H22	0.963593
O23	H24	0.958406
O23	H25	0.989332
O26	H27	0.962058
O26	H28	0.974112
O29	H31	0.998636
O29	H30	0.959418

Total SCF energy

	Value	Units
Total Energy	-1010.55485894	Eh
Nuclear Repulsion	1081.38029944	Eh
Electronic Energy	-2091.93515838	Eh
One Electron Energy	-3555.72988214	Eh
Two Electron Energy	1463.79472376	Eh
Potential Energy	-2015.01678403	Eh
Kinetic Energy	1004.46192509	Eh
Virial Ratio	2.00606587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.72259	10.92144	0.19885
y	16.05381	-14.66026	1.39355
z	6.31691	-5.84907	0.46784
μ [Debye]			3.77043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55485894	Eh
Dispersion correction	-0.01276566	Eh
Final Single Point Energy	-1010.45941432	Eh
Nuclear Repulsion	1081.38029944	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF179_orca
B	0.942776	-1.489501	-0.621869
F	0.658909	-1.204359	0.735659
F	2.011137	-0.669138	-1.027256
F	1.226582	-2.816725	-0.775904
O	-0.226448	-1.139489	-1.480025
H	-0.604221	-0.143329	-1.422234
H	-1.001745	-1.798163	-1.397136
H	0.937731	3.172130	-2.403718
H	3.689232	1.899938	-0.220983
H	1.976990	1.562587	1.634648
O	-2.169353	-2.715357	-1.027653
H	-2.353325	-2.430803	-0.097690
O	-1.167632	1.113362	-1.305065
H	-0.528433	1.861532	-1.362996
H	-1.860903	-3.623462	-0.977869
H	-1.657133	1.190096	-0.460078
O	2.741227	1.768849	-0.154745
H	2.560520	0.867939	-0.480767
O	0.672913	3.064127	-1.488756
H	1.465556	2.753159	-1.017075
O	1.480718	1.151425	2.357878
H	1.303795	0.260579	2.035903
O	-0.915046	2.201601	2.835139
H	-1.075966	2.042175	3.766508
H	0.005388	1.882723	2.662249
O	-2.297183	-1.708051	1.443307
H	-1.353363	-1.735026	1.626897
H	-2.494481	-0.758912	1.348563
O	-2.494687	1.085143	1.094390
H	-3.334852	1.548112	1.082437
H	-1.929546	1.529445	1.787654

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	F2	1.415899
B1	F4	1.365941
B1	O5	1.491987
B1	F3	1.406673
O5	H6	1.066952
O5	H7	1.020690
H8	O19	0.958618
H9	O17	0.959315
H10	O21	0.968711
O11	H12	0.989772
O11	H15	0.960351
O13	H14	0.985743
O13	H16	0.979542
O17	H18	0.974979
O19	H20	0.973379
O21	H22	0.963627
O23	H24	0.958520
O23	H25	0.989330
O26	H27	0.961888
O26	H28	0.974047
O29	H31	0.998701
O29	H30	0.959354

Total SCF energy

	Value	Units
Total Energy	-1010.55487692	Eh
Nuclear Repulsion	1081.43939791	Eh
Electronic Energy	-2091.99427483	Eh
One Electron Energy	-3555.84890642	Eh
Two Electron Energy	1463.85463159	Eh
Potential Energy	-2015.01996326	Eh
Kinetic Energy	1004.46508633	Eh
Virial Ratio	2.00606272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.71981	10.92302	0.20322
y	16.05047	-14.65638	1.39409
z	6.30844	-5.84811	0.46033
μ [Debye]			3.76725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55487692	Eh
Dispersion correction	-0.01276561	Eh
Final Single Point Energy	-1010.45943381	Eh
Nuclear Repulsion	1081.43939791	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF179_orca
B	0.943154	-1.489447	-0.621969
F	0.658666	-1.203217	0.735092
F	2.012510	-0.670374	-1.027269
F	1.226006	-2.816907	-0.775191
O	-0.225412	-1.138977	-1.480713
H	-0.603075	-0.142947	-1.421974
H	-1.000914	-1.797372	-1.397990
H	0.936787	3.174881	-2.403385
H	3.688846	1.898378	-0.222674
H	1.976558	1.562837	1.634090
O	-2.168129	-2.714891	-1.027863
H	-2.354249	-2.428931	-0.098801
O	-1.167280	1.113592	-1.305174
H	-0.528401	1.862033	-1.363329
H	-1.859348	-3.622736	-0.976004
H	-1.656457	1.189759	-0.459940
O	2.740811	1.767602	-0.156341
H	2.559942	0.865839	-0.480057
O	0.672718	3.064866	-1.488787
H	1.465286	2.752930	-1.017571
O	1.480688	1.152292	2.357927
H	1.303588	0.261282	2.036465
O	-0.915615	2.201504	2.834766
H	-1.076510	2.041215	3.766043
H	0.004959	1.882908	2.661806
O	-2.298270	-1.708104	1.442972
H	-1.355246	-1.736018	1.630061
H	-2.494842	-0.758625	1.349461
O	-2.494153	1.084888	1.093750
H	-3.333973	1.548448	1.082292
H	-1.929492	1.525895	1.789715

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	F2	1.415795
B1	F4	1.365882
B1	O5	1.491917
B1	F3	1.406652
O5	H6	1.066844
O5	H7	1.020652
H8	O19	0.958293
H9	O17	0.959308
H10	O21	0.968697
O11	H12	0.989732
O11	H15	0.960322
O13	H14	0.985755
O13	H16	0.979549
O17	H18	0.975029
O19	H20	0.973403
O21	H22	0.963639
O23	H24	0.958570
O23	H25	0.989381
O26	H27	0.961809
O26	H28	0.974113
O29	H31	0.998848
O29	H30	0.959331

Total SCF energy

	Value	Units
Total Energy	-1010.55487777	Eh
Nuclear Repulsion	1081.47273099	Eh
Electronic Energy	-2092.02760875	Eh
One Electron Energy	-3555.91644195	Eh
Two Electron Energy	1463.88883320	Eh
Potential Energy	-2015.02149284	Eh
Kinetic Energy	1004.46661507	Eh
Virial Ratio	2.00606119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.72382	10.92467	0.20085
y	16.04905	-14.65716	1.39189
z	6.31537	-5.84669	0.46868
μ [Debye]			3.76783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55487777	Eh
Dispersion correction	-0.01276602	Eh
Final Single Point Energy	-1010.45944033	Eh
Nuclear Repulsion	1081.47273099	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF179_orca
B	0.943785	-1.489591	-0.621695
F	0.658646	-1.202546	0.734946
F	2.014472	-0.672011	-1.026793
F	1.225271	-2.817453	-0.774217
O	-0.224014	-1.138378	-1.481271
H	-0.601580	-0.142448	-1.421469
H	-0.999813	-1.796480	-1.398520
H	0.935385	3.178082	-2.403216
H	3.688338	1.896696	-0.224682
H	1.975471	1.563526	1.633174
O	-2.167019	-2.714157	-1.027957
H	-2.355391	-2.427510	-0.099441
O	-1.166914	1.113770	-1.304923
H	-0.528465	1.862468	-1.363138
H	-1.858079	-3.621953	-0.974792
H	-1.655586	1.189356	-0.459351
O	2.740312	1.766505	-0.157685
H	2.558768	0.864376	-0.480398
O	0.672471	3.065629	-1.488034
H	1.465204	2.751852	-1.018570
O	1.480962	1.152995	2.357988
H	1.303004	0.262192	2.036489
O	-0.916000	2.200586	2.835290
H	-1.076806	2.039015	3.766307
H	0.004824	1.882759	2.661898
O	-2.299413	-1.708197	1.443186
H	-1.356845	-1.736279	1.632708
H	-2.495786	-0.758615	1.349350
O	-2.493680	1.083959	1.094043
H	-3.333575	1.547460	1.081461
H	-1.928800	1.526994	1.788720

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	F2	1.415688
B1	F4	1.365912
B1	O5	1.491971
B1	F3	1.406738
O5	H6	1.066775
O5	H7	1.020691
H8	O19	0.958816
H9	O17	0.959266
H10	O21	0.968726
O11	H12	0.989845
O11	H15	0.960398
O13	H14	0.985675
O13	H16	0.979544
O17	H18	0.975161
O19	H20	0.973282
O21	H22	0.963619
O23	H24	0.958518
O23	H25	0.989442
O26	H27	0.961843
O26	H28	0.974204
O29	H31	0.998972
O29	H30	0.959383

Total SCF energy

	Value	Units
Total Energy	-1010.55488408	Eh
Nuclear Repulsion	1081.48138466	Eh
Electronic Energy	-2092.03626873	Eh
One Electron Energy	-3555.93305766	Eh
Two Electron Energy	1463.89678893	Eh
Potential Energy	-2015.02042922	Eh
Kinetic Energy	1004.46554515	Eh
Virial Ratio	2.00606227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.73121	10.92822	0.19701
y	16.05390	-14.66050	1.39340
z	6.31076	-5.84320	0.46756
μ [Debye]			3.76924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55488408	Eh
Dispersion correction	-0.01276678	Eh
Final Single Point Energy	-1010.45944518	Eh
Nuclear Repulsion	1081.48138466	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF179_orca
B	0.943785	-1.489591	-0.621695
F	0.658646	-1.202546	0.734946
F	2.014472	-0.672011	-1.026793
F	1.225271	-2.817453	-0.774217
O	-0.224014	-1.138378	-1.481271
H	-0.601580	-0.142448	-1.421469
H	-0.999813	-1.796480	-1.398520
H	0.935385	3.178082	-2.403216
H	3.688338	1.896696	-0.224682
H	1.975471	1.563526	1.633174
O	-2.167019	-2.714157	-1.027957
H	-2.355391	-2.427510	-0.099441
O	-1.166914	1.113770	-1.304923
H	-0.528465	1.862468	-1.363138
H	-1.858079	-3.621953	-0.974792
H	-1.655586	1.189356	-0.459351
O	2.740312	1.766505	-0.157685
H	2.558768	0.864376	-0.480398
O	0.672471	3.065629	-1.488034
H	1.465204	2.751852	-1.018570
O	1.480962	1.152995	2.357988
H	1.303004	0.262192	2.036489
O	-0.916000	2.200586	2.835290
H	-1.076806	2.039015	3.766307
H	0.004824	1.882759	2.661898
O	-2.299413	-1.708197	1.443186
H	-1.356845	-1.736279	1.632708
H	-2.495786	-0.758615	1.349350
O	-2.493680	1.083959	1.094043
H	-3.333575	1.547460	1.081461
H	-1.928800	1.526994	1.788720

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	F2	1.415688
B1	F4	1.365912
B1	O5	1.491971
B1	F3	1.406738
O5	H6	1.066775
O5	H7	1.020691
H8	O19	0.958816
H9	O17	0.959266
H10	O21	0.968726
O11	H12	0.989845
O11	H15	0.960398
O13	H14	0.985675
O13	H16	0.979544
O17	H18	0.975161
O19	H20	0.973282
O21	H22	0.963619
O23	H24	0.958518
O23	H25	0.989442
O26	H27	0.961843
O26	H28	0.974204
O29	H31	0.998972
O29	H30	0.959383

Total SCF energy

	Value	Units
Total Energy	-1010.55487956	Eh
Nuclear Repulsion	1081.48138466	Eh
Electronic Energy	-2092.03626422	Eh
One Electron Energy	-3555.93286634	Eh
Two Electron Energy	1463.89660213	Eh
Potential Energy	-2015.02014312	Eh
Kinetic Energy	1004.46526357	Eh
Virial Ratio	2.00606255

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.73121	10.92823	0.19702
y	16.05390	-14.66054	1.39336
z	6.31076	-5.84316	0.46760
μ [Debye]			3.76918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55487956	Eh
Dispersion correction	-0.01276678	Eh
Final Single Point Energy	-1010.45944066	Eh
Nuclear Repulsion	1081.48138466	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