/7H2O/7H2O-BF3/gas CONF67

Title:	/7H2O/7H2O-BF3/gas CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496597
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF67_orca
O	0.423822	1.753808	1.555928
H	1.339854	1.328569	1.533483
H	0.347046	2.230147	0.669316
H	2.337794	-0.413671	1.149055
O	1.334697	-0.957940	-2.664587
H	0.448110	-0.779659	-2.312910
O	-1.048672	-0.130703	1.296364
H	-0.302803	0.902416	1.496101
H	1.595703	-1.764864	-2.211902
H	-1.996163	-0.093574	1.546340
O	2.658974	0.494780	1.145889
H	2.808577	0.705896	0.205706
O	-3.726690	-0.464586	1.702049
H	-4.170920	-0.147413	0.911278
H	-3.617867	-1.409572	1.554480
O	0.296214	2.607734	-0.895011
H	1.129722	2.241937	-1.247338
H	-0.384774	2.016361	-1.232201
O	2.562004	1.128998	-1.590862
H	2.171261	0.335830	-2.040950
H	3.271233	1.447094	-2.153301
B	-0.776537	-1.008841	0.153139
F	-1.715894	-2.018557	0.066313
F	-0.823999	-0.249988	-1.063885
F	0.518977	-1.521194	0.283298

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.010172
O1	H3	1.009393
O1	H8	1.120907
H4	O11	0.963561
O5	H9	0.961340
O5	H6	0.970308
O7	H8	1.289787
O7	H10	0.980615
O7	B22	1.467020
O11	H12	0.975139
O13	H14	0.960863
O13	H15	0.962610
O16	H18	0.962893
O16	H17	0.976052
O19	H21	0.959442
O19	H20	0.992157
B22	F24	1.435011
B22	F23	1.381831
B22	F25	1.399215

Total SCF energy

	Value	Units
Total Energy	-857.98017518	Eh
Nuclear Repulsion	816.82846695	Eh
Electronic Energy	-1674.80864213	Eh
One Electron Energy	-2817.05161673	Eh
Two Electron Energy	1142.24297460	Eh
Potential Energy	-1710.75689692	Eh
Kinetic Energy	852.77672174	Eh
Virial Ratio	2.00610178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25403	-6.99647	0.25756
y	10.79831	-10.61060	0.18771
z	-1.18321	0.15624	-1.02697
μ [Debye]			2.73316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98017518	Eh
Dispersion correction	-0.01023891	Eh
Final Single Point Energy	-857.89964115	Eh
Nuclear Repulsion	816.82846695	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF67_orca
O	0.423012	1.753461	1.554493
H	1.339747	1.329516	1.533050
H	0.345295	2.229734	0.668351
H	2.332468	-0.412961	1.144023
O	1.336484	-0.955034	-2.665034
H	0.449535	-0.780256	-2.313457
O	-1.048325	-0.131938	1.295959
H	-0.302740	0.901604	1.495399
H	1.597251	-1.764086	-2.216742
H	-1.995529	-0.095862	1.546844
O	2.657495	0.493857	1.147024
H	2.809974	0.706969	0.207854
O	-3.724901	-0.463576	1.703838
H	-4.168220	-0.143813	0.914384
H	-3.618952	-1.408300	1.554852
O	0.296921	2.610848	-0.896448
H	1.129884	2.241938	-1.247243
H	-0.385284	2.022771	-1.237179
O	2.561426	1.129594	-1.589375
H	2.174469	0.332130	-2.036151
H	3.271808	1.447078	-2.150487
B	-0.777352	-1.011474	0.154008
F	-1.715617	-2.022982	0.071151
F	-0.828425	-0.254003	-1.064511
F	0.519242	-1.522202	0.281184

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.010244
O1	H3	1.009021
O1	H8	1.120655
H4	O11	0.963312
O5	H9	0.961005
O5	H6	0.969965
O7	H8	1.289916
O7	H10	0.980531
O7	B22	1.466650
O11	H12	0.975042
O13	H14	0.960218
O13	H15	0.962250
O16	H18	0.962983
O16	H17	0.976206
O19	H21	0.959315
O19	H20	0.992619
B22	F24	1.435674
B22	F23	1.382156
B22	F25	1.399347

Total SCF energy

	Value	Units
Total Energy	-857.98013308	Eh
Nuclear Repulsion	816.68519256	Eh
Electronic Energy	-1674.66532564	Eh
One Electron Energy	-2816.76626478	Eh
Two Electron Energy	1142.10093913	Eh
Potential Energy	-1710.75927460	Eh
Kinetic Energy	852.77914152	Eh
Virial Ratio	2.00609887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.26360	-7.00513	0.25848
y	10.82161	-10.63291	0.18871
z	-1.19206	0.16081	-1.03125
μ [Debye]			2.74456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98013308	Eh
Dispersion correction	-0.01023528	Eh
Final Single Point Energy	-857.89967215	Eh
Nuclear Repulsion	816.68519256	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF67_orca
O	0.420428	1.752333	1.549779
H	1.338102	1.329674	1.532492
H	0.342758	2.229034	0.665069
H	2.315287	-0.412967	1.131643
O	1.344231	-0.949756	-2.665204
H	0.456117	-0.780965	-2.315092
O	-1.046971	-0.136010	1.295355
H	-0.304077	0.900521	1.491226
H	1.603468	-1.763357	-2.225515
H	-1.993698	-0.102806	1.548412
O	2.652486	0.489316	1.152003
H	2.812758	0.708656	0.215701
O	-3.718891	-0.460597	1.709922
H	-4.160437	-0.132600	0.924151
H	-3.621444	-1.404988	1.556569
O	0.301079	2.618479	-0.901774
H	1.131764	2.239776	-1.249179
H	-0.386157	2.042265	-1.253263
O	2.563464	1.126025	-1.581346
H	2.169995	0.337008	-2.039880
H	3.273192	1.450640	-2.138833
B	-0.779342	-1.019121	0.156971
F	-1.715364	-2.034682	0.085386
F	-0.838865	-0.266452	-1.066031
F	0.519775	-1.526409	0.277214

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.010478
O1	H3	1.007962
O1	H8	1.119786
H4	O11	0.963448
O5	H9	0.960457
O5	H6	0.969441
O7	B22	1.465411
O7	H8	1.290215
O7	H10	0.980527
O11	H12	0.974915
O13	H14	0.959156
O13	H15	0.961711
O16	H18	0.963255
O16	H17	0.976803
O19	H21	0.959104
O19	H20	0.993790
B22	F24	1.437285
B22	F23	1.382977
B22	F25	1.399823

Total SCF energy

	Value	Units
Total Energy	-857.98000257	Eh
Nuclear Repulsion	816.30634439	Eh
Electronic Energy	-1674.28634696	Eh
One Electron Energy	-2816.01809805	Eh
Two Electron Energy	1141.73175109	Eh
Potential Energy	-1710.76056784	Eh
Kinetic Energy	852.78056527	Eh
Virial Ratio	2.00609704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27168	-7.02932	0.24236
y	10.91241	-10.69583	0.21658
z	-1.23658	0.17765	-1.05893
μ [Debye]			2.81552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98000257	Eh
Dispersion correction	-0.01022517	Eh
Final Single Point Energy	-857.89970807	Eh
Nuclear Repulsion	816.30634439	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF67_orca
O	0.420416	1.752588	1.549531
H	1.337670	1.328925	1.531926
H	0.343345	2.229274	0.664633
H	2.315512	-0.413938	1.133905
O	1.343557	-0.948884	-2.666032
H	0.455470	-0.780550	-2.314834
O	-1.046724	-0.135956	1.295901
H	-0.304086	0.900728	1.491098
H	1.604731	-1.762318	-2.226402
H	-1.993679	-0.102215	1.548704
O	2.651933	0.488859	1.151215
H	2.810895	0.707057	0.214293
O	-3.718702	-0.461015	1.710275
H	-4.161202	-0.132858	0.924369
H	-3.620827	-1.405647	1.556650
O	0.300152	2.617633	-0.902284
H	1.131406	2.240643	-1.249716
H	-0.386357	2.040423	-1.252855
O	2.562035	1.128509	-1.582713
H	2.173518	0.334123	-2.035707
H	3.272771	1.450824	-2.140376
B	-0.779022	-1.018288	0.156887
F	-1.716250	-2.032270	0.083845
F	-0.836166	-0.265383	-1.065419
F	0.519259	-1.527248	0.278880

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.010522
O1	H3	1.008074
O1	H8	1.119814
H4	O11	0.963598
O5	H9	0.960813
O5	H6	0.969729
O7	B22	1.465444
O7	H8	1.290088
O7	H10	0.980700
O11	H12	0.975040
O13	H14	0.959761
O13	H15	0.962034
O16	H18	0.962998
O16	H17	0.976634
O19	H21	0.959177
O19	H20	0.993578
B22	F24	1.436720
B22	F23	1.382711
B22	F25	1.399806

Total SCF energy

	Value	Units
Total Energy	-857.98005564	Eh
Nuclear Repulsion	816.39066584	Eh
Electronic Energy	-1674.37072148	Eh
One Electron Energy	-2816.18860237	Eh
Two Electron Energy	1141.81788090	Eh
Potential Energy	-1710.76055041	Eh
Kinetic Energy	852.78049478	Eh
Virial Ratio	2.00609719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27268	-7.02601	0.24667
y	10.90003	-10.69048	0.20956
z	-1.23368	0.17880	-1.05488
μ [Debye]			2.80467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98005564	Eh
Dispersion correction	-0.01022721	Eh
Final Single Point Energy	-857.89971617	Eh
Nuclear Repulsion	816.39066584	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF67_orca
O	0.419615	1.753761	1.548210
H	1.336955	1.330032	1.528984
H	0.341282	2.229758	0.662897
H	2.312398	-0.417198	1.136291
O	1.343157	-0.947922	-2.666165
H	0.455252	-0.780949	-2.312974
O	-1.045952	-0.136310	1.296617
H	-0.303514	0.900353	1.491501
H	1.607824	-1.761086	-2.227499
H	-1.993053	-0.102250	1.549861
O	2.648892	0.485739	1.150716
H	2.808498	0.703715	0.213654
O	-3.717959	-0.461030	1.711958
H	-4.162182	-0.132646	0.926442
H	-3.619170	-1.405707	1.557244
O	0.300393	2.617128	-0.903964
H	1.131813	2.240271	-1.250615
H	-0.386593	2.040252	-1.253346
O	2.561562	1.131014	-1.583154
H	2.175573	0.334731	-2.034446
H	3.272810	1.452544	-2.140807
B	-0.778158	-1.017868	0.156729
F	-1.717301	-2.029404	0.080888
F	-0.831511	-0.264618	-1.064305
F	0.519025	-1.529292	0.281057

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.010657
O1	H3	1.008210
O1	H8	1.120016
H4	O11	0.963707
O5	H9	0.961099
O5	H6	0.970051
O7	B22	1.465675
O7	H8	1.289909
O7	H10	0.980965
O11	H12	0.975230
O13	H14	0.960315
O13	H15	0.962346
O16	H18	0.962706
O16	H17	0.976446
O19	H21	0.959287
O19	H20	0.993337
B22	F24	1.435673
B22	F23	1.382370
B22	F25	1.399891

Total SCF energy

	Value	Units
Total Energy	-857.98012254	Eh
Nuclear Repulsion	816.53372691	Eh
Electronic Energy	-1674.51384945	Eh
One Electron Energy	-2816.47672489	Eh
Two Electron Energy	1141.96287544	Eh
Potential Energy	-1710.75980575	Eh
Kinetic Energy	852.77968321	Eh
Virial Ratio	2.00609822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.26643	-7.01886	0.24757
y	10.89365	-10.68748	0.20617
z	-1.23146	0.17815	-1.05331
μ [Debye]			2.79973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98012254	Eh
Dispersion correction	-0.01023038	Eh
Final Single Point Energy	-857.89971105	Eh
Nuclear Repulsion	816.53372691	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF67_orca
O	0.418793	1.754082	1.546563
H	1.334872	1.327280	1.529462
H	0.343924	2.230544	0.661260
H	2.307296	-0.418521	1.136093
O	1.344579	-0.946633	-2.666123
H	0.457165	-0.780643	-2.311214
O	-1.045419	-0.137139	1.296539
H	-0.306078	0.902232	1.487979
H	1.610652	-1.760360	-2.229515
H	-1.992308	-0.103895	1.550757
O	2.646208	0.483540	1.150810
H	2.806866	0.701551	0.214050
O	-3.716474	-0.460550	1.714714
H	-4.161377	-0.130411	0.930382
H	-3.618880	-1.405053	1.558269
O	0.300735	2.618186	-0.905736
H	1.132211	2.240666	-1.251816
H	-0.386889	2.043033	-1.256608
O	2.561341	1.132673	-1.582544
H	2.176174	0.336136	-2.034128
H	3.273152	1.454390	-2.139365
B	-0.777897	-1.019328	0.156952
F	-1.717589	-2.030445	0.081502
F	-0.830522	-0.266767	-1.064196
F	0.519118	-1.531544	0.281687

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.010769
O1	H3	1.008158
O1	H8	1.120053
H4	O11	0.963739
O5	H9	0.961027
O5	H6	0.970060
O7	B22	1.465771
O7	H8	1.289793
O7	H10	0.980985
O11	H12	0.975120
O13	H14	0.960264
O13	H15	0.962333
O16	H18	0.962673
O16	H17	0.976548
O19	H21	0.959284
O19	H20	0.993354
B22	F24	1.435381
B22	F23	1.382415
B22	F25	1.400061

Total SCF energy

	Value	Units
Total Energy	-857.98013093	Eh
Nuclear Repulsion	816.53142392	Eh
Electronic Energy	-1674.51155486	Eh
One Electron Energy	-2816.47103007	Eh
Two Electron Energy	1141.95947522	Eh
Potential Energy	-1710.76050852	Eh
Kinetic Energy	852.78037758	Eh
Virial Ratio	2.00609741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.26357	-7.01784	0.24573
y	10.90891	-10.70001	0.20890
z	-1.23569	0.17979	-1.05590
μ [Debye]			2.80629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98013093	Eh
Dispersion correction	-0.01023062	Eh
Final Single Point Energy	-857.89971409	Eh
Nuclear Repulsion	816.53142392	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF67_orca
O	0.418793	1.754082	1.546563
H	1.334872	1.327280	1.529462
H	0.343924	2.230544	0.661260
H	2.307296	-0.418521	1.136093
O	1.344579	-0.946633	-2.666123
H	0.457165	-0.780643	-2.311214
O	-1.045419	-0.137139	1.296539
H	-0.306078	0.902232	1.487979
H	1.610652	-1.760360	-2.229515
H	-1.992308	-0.103895	1.550757
O	2.646208	0.483540	1.150810
H	2.806866	0.701551	0.214050
O	-3.716474	-0.460550	1.714714
H	-4.161377	-0.130411	0.930382
H	-3.618880	-1.405053	1.558269
O	0.300735	2.618186	-0.905736
H	1.132211	2.240666	-1.251816
H	-0.386889	2.043033	-1.256608
O	2.561341	1.132673	-1.582544
H	2.176174	0.336136	-2.034128
H	3.273152	1.454390	-2.139365
B	-0.777897	-1.019328	0.156952
F	-1.717589	-2.030445	0.081502
F	-0.830522	-0.266767	-1.064196
F	0.519118	-1.531544	0.281687

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.010769
O1	H3	1.008158
O1	H8	1.120053
H4	O11	0.963739
O5	H9	0.961027
O5	H6	0.970060
O7	B22	1.465771
O7	H8	1.289793
O7	H10	0.980985
O11	H12	0.975120
O13	H14	0.960264
O13	H15	0.962333
O16	H18	0.962673
O16	H17	0.976548
O19	H21	0.959284
O19	H20	0.993354
B22	F24	1.435381
B22	F23	1.382415
B22	F25	1.400061

Total SCF energy

	Value	Units
Total Energy	-857.98012847	Eh
Nuclear Repulsion	816.53142392	Eh
Electronic Energy	-1674.51155240	Eh
One Electron Energy	-2816.47088515	Eh
Two Electron Energy	1141.95933275	Eh
Potential Energy	-1710.76035488	Eh
Kinetic Energy	852.78022640	Eh
Virial Ratio	2.00609759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.26357	-7.01784	0.24573
y	10.90891	-10.70003	0.20888
z	-1.23569	0.17982	-1.05587
μ [Debye]			2.80622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98012847	Eh
Dispersion correction	-0.01023062	Eh
Final Single Point Energy	-857.89971164	Eh
Nuclear Repulsion	816.53142392	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges