/5H2O/5H2O-BF3/gas CONF18

Title:	/5H2O/5H2O-BF3/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495523
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF18_orca
H	-0.709766	1.175174	-0.803205
O	1.703811	1.820791	1.022821
H	2.522602	1.278822	0.936297
O	-3.325094	-0.297807	0.370848
H	-2.584427	-0.585270	0.918922
H	1.341722	1.592173	1.880214
H	-3.340661	-0.943362	-0.342091
O	0.176012	0.688312	-0.688762
H	0.770505	1.201426	-0.045087
O	-2.120076	1.790393	-0.832575
H	-2.252021	2.608283	-0.347495
H	-2.691360	1.107894	-0.408169
O	3.635797	-0.013701	0.633080
H	3.072102	-0.602210	0.115849
H	3.939062	-0.535551	1.377837
B	0.040639	-0.805074	-0.351379
F	-0.870527	-1.328058	-1.230714
F	1.303510	-1.355226	-0.487704
F	-0.400750	-0.927615	0.967125

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.017219
O2	H6	0.958383
O2	H3	0.985716
O4	H5	0.965198
O4	H7	0.961907
O8	B16	1.536995
O8	H9	1.015394
O10	H12	0.986048
O10	H11	0.960029
O13	H15	0.958624
O13	H14	0.965206
B16	F18	1.384231
B16	F17	1.370024
B16	F19	1.395813

Total SCF energy

	Value	Units
Total Energy	-705.40094772	Eh
Nuclear Repulsion	560.15538024	Eh
Electronic Energy	-1265.55632796	Eh
One Electron Energy	-2094.31426418	Eh
Two Electron Energy	828.75793622	Eh
Potential Energy	-1406.59979692	Eh
Kinetic Energy	701.19884920	Eh
Virial Ratio	2.00599273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08024	0.08939	0.00916
y	10.18943	-9.51097	0.67845
z	4.29965	-2.78685	1.51280
μ [Debye]			4.21429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40094772	Eh
Dispersion correction	-0.00682065	Eh
Final Single Point Energy	-705.34095471	Eh
Nuclear Repulsion	560.15538024	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF18_orca
H	-0.711228	1.174814	-0.802392
O	1.704367	1.819206	1.023668
H	2.523110	1.276834	0.940683
O	-3.324381	-0.296560	0.371090
H	-2.585392	-0.588637	0.917243
H	1.345418	1.603001	1.888027
H	-3.343699	-0.942470	-0.341416
O	0.175289	0.687961	-0.688606
H	0.770041	1.200251	-0.043925
O	-2.120968	1.791685	-0.832754
H	-2.256443	2.610040	-0.351201
H	-2.692200	1.109740	-0.408136
O	3.632427	-0.014456	0.632170
H	3.069591	-0.601991	0.111938
H	3.935923	-0.539555	1.374870
B	0.044249	-0.805718	-0.353458
F	-0.867649	-1.334274	-1.230367
F	1.308182	-1.357172	-0.489094
F	-0.395565	-0.923301	0.967475

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.017785
O2	H6	0.960576
O2	H3	0.985593
O4	H5	0.964208
O4	H7	0.961893
O8	B16	1.536416
O8	H9	1.015768
O10	H12	0.985726
O10	H11	0.959141
O13	H15	0.958875
O13	H14	0.965724
B16	F18	1.385650
B16	F17	1.371094
B16	F19	1.397185

Total SCF energy

	Value	Units
Total Energy	-705.40095137	Eh
Nuclear Repulsion	560.00953042	Eh
Electronic Energy	-1265.41048179	Eh
One Electron Energy	-2094.04330826	Eh
Two Electron Energy	828.63282647	Eh
Potential Energy	-1406.58841113	Eh
Kinetic Energy	701.18745976	Eh
Virial Ratio	2.00600908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11451	0.11319	-0.00132
y	10.20076	-9.51384	0.68691
z	4.30547	-2.79443	1.51104
μ [Debye]			4.21899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40095137	Eh
Dispersion correction	-0.00681631	Eh
Final Single Point Energy	-705.341011	Eh
Nuclear Repulsion	560.00953042	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF18_orca
H	-0.711931	1.175197	-0.799057
O	1.706591	1.819507	1.024443
H	2.521448	1.270556	0.943835
O	-3.323820	-0.296637	0.372974
H	-2.582294	-0.591044	0.913560
H	1.352540	1.623092	1.897114
H	-3.348121	-0.942226	-0.339694
O	0.175216	0.688292	-0.685742
H	0.768363	1.197911	-0.036662
O	-2.121879	1.790997	-0.834619
H	-2.263772	2.612960	-0.361963
H	-2.691914	1.110841	-0.406317
O	3.628327	-0.017199	0.630546
H	3.060852	-0.598923	0.107773
H	3.928055	-0.548804	1.370390
B	0.049201	-0.805204	-0.354623
F	-0.862175	-1.338117	-1.230981
F	1.314769	-1.356767	-0.493907
F	-0.388409	-0.925017	0.968765

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018306
O2	H6	0.962022
O2	H3	0.985818
O4	H5	0.963727
O4	H7	0.961910
O8	B16	1.534943
O8	H9	1.016287
O10	H12	0.985391
O10	H11	0.958729
O13	H15	0.959067
O13	H14	0.966293
B16	F18	1.387546
B16	F17	1.372081
B16	F19	1.399004

Total SCF energy

	Value	Units
Total Energy	-705.40095080	Eh
Nuclear Repulsion	559.85447043	Eh
Electronic Energy	-1265.25542123	Eh
One Electron Energy	-2093.74056097	Eh
Two Electron Energy	828.48513974	Eh
Potential Energy	-1406.57781446	Eh
Kinetic Energy	701.17686366	Eh
Virial Ratio	2.00602428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17012	0.14557	-0.02455
y	10.21707	-9.51159	0.70548
z	4.31537	-2.80459	1.51078
μ [Debye]			4.23861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4009508	Eh
Dispersion correction	-0.00681306	Eh
Final Single Point Energy	-705.34102893	Eh
Nuclear Repulsion	559.85447043	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF18_orca
H	-0.711088	1.175821	-0.797498
O	1.707463	1.820248	1.025279
H	2.521588	1.269711	0.945117
O	-3.321487	-0.297011	0.374625
H	-2.578730	-0.593475	0.912825
H	1.355749	1.630200	1.899577
H	-3.350058	-0.942362	-0.338175
O	0.175945	0.688974	-0.683250
H	0.768443	1.198220	-0.032995
O	-2.121162	1.789512	-0.835934
H	-2.267005	2.613461	-0.367565
H	-2.692164	1.109896	-0.408072
O	3.623928	-0.019112	0.629922
H	3.056473	-0.598944	0.104886
H	3.922264	-0.553501	1.368313
B	0.050596	-0.804223	-0.354143
F	-0.860691	-1.336501	-1.230788
F	1.316738	-1.354697	-0.495822
F	-0.385774	-0.926790	0.969553

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018283
O2	H6	0.961363
O2	H3	0.986061
O4	H5	0.963970
O4	H7	0.961966
O8	B16	1.534165
O8	H9	1.016473
O10	H12	0.985387
O10	H11	0.958922
O13	H15	0.959061
O13	H14	0.966371
B16	F18	1.387880
B16	F17	1.371959
B16	F19	1.399147

Total SCF energy

	Value	Units
Total Energy	-705.40102012	Eh
Nuclear Repulsion	560.00010233	Eh
Electronic Energy	-1265.40112245	Eh
One Electron Energy	-2094.03897592	Eh
Two Electron Energy	828.63785347	Eh
Potential Energy	-1406.57847873	Eh
Kinetic Energy	701.17745861	Eh
Virial Ratio	2.00602353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18885	0.15472	-0.03412
y	10.21369	-9.50400	0.70969
z	4.31225	-2.80525	1.50700
μ [Debye]			4.23487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40102012	Eh
Dispersion correction	-0.00681482	Eh
Final Single Point Energy	-705.34103433	Eh
Nuclear Repulsion	560.00010233	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF18_orca
H	-0.708476	1.178380	-0.792783
O	1.711138	1.823962	1.027886
H	2.521545	1.266700	0.947307
O	-3.315762	-0.301020	0.378160
H	-2.567857	-0.597840	0.910208
H	1.364287	1.648207	1.904951
H	-3.352848	-0.946180	-0.334278
O	0.178435	0.692543	-0.674382
H	0.769398	1.202206	-0.021949
O	-2.119972	1.783916	-0.841509
H	-2.273945	2.614303	-0.386324
H	-2.688226	1.105905	-0.407214
O	3.611631	-0.025878	0.626688
H	3.039483	-0.597784	0.097674
H	3.902339	-0.567523	1.362781
B	0.054255	-0.800381	-0.352328
F	-0.857894	-1.328821	-1.229260
F	1.320975	-1.348774	-0.501287
F	-0.377539	-0.932451	0.971565

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018169
O2	H6	0.959395
O2	H3	0.986810
O4	H5	0.964645
O4	H7	0.961860
O8	B16	1.532306
O8	H9	1.017184
O10	H12	0.985507
O10	H11	0.959398
O13	H15	0.959022
O13	H14	0.966585
B16	F18	1.388345
B16	F17	1.371231
B16	F19	1.398778

Total SCF energy

	Value	Units
Total Energy	-705.40123876	Eh
Nuclear Repulsion	560.49260767	Eh
Electronic Energy	-1265.89384644	Eh
One Electron Energy	-2095.02507606	Eh
Two Electron Energy	829.13122962	Eh
Potential Energy	-1406.58617703	Eh
Kinetic Energy	701.18493826	Eh
Virial Ratio	2.00601311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23638	0.17698	-0.05940
y	10.19914	-9.47691	0.72223
z	4.30423	-2.80365	1.50058
μ [Debye]			4.23566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40123876	Eh
Dispersion correction	-0.00682363	Eh
Final Single Point Energy	-705.34103094	Eh
Nuclear Repulsion	560.49260767	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF18_orca
H	-0.707477	1.179377	-0.792621
O	1.713730	1.825669	1.028248
H	2.521767	1.264675	0.949105
O	-3.311620	-0.301698	0.380377
H	-2.563394	-0.601142	0.910031
H	1.367834	1.656892	1.907947
H	-3.353168	-0.946393	-0.332291
O	0.179672	0.694648	-0.671129
H	0.769838	1.205206	-0.018208
O	-2.119562	1.782045	-0.843447
H	-2.277209	2.612285	-0.390056
H	-2.688510	1.102989	-0.411796
O	3.607260	-0.029057	0.625791
H	3.032380	-0.596099	0.094051
H	3.892814	-0.574527	1.361110
B	0.055804	-0.798763	-0.351845
F	-0.857363	-1.325837	-1.228429
F	1.322083	-1.347859	-0.503093
F	-0.373954	-0.932917	0.972196

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018212
O2	H6	0.960208
O2	H3	0.986865
O4	H5	0.964387
O4	H7	0.961901
O8	B16	1.532176
O8	H9	1.017483
O10	H12	0.985465
O10	H11	0.959017
O13	H15	0.959048
O13	H14	0.966836
B16	F18	1.388469
B16	F17	1.371160
B16	F19	1.398490

Total SCF energy

	Value	Units
Total Energy	-705.40132082	Eh
Nuclear Repulsion	560.68216288	Eh
Electronic Energy	-1266.08348370	Eh
One Electron Energy	-2095.40662684	Eh
Two Electron Energy	829.32314314	Eh
Potential Energy	-1406.58590294	Eh
Kinetic Energy	701.18458212	Eh
Virial Ratio	2.00601374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25884	0.18345	-0.07539
y	10.18996	-9.46663	0.72332
z	4.29969	-2.80305	1.49664
μ [Debye]			4.22948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40132082	Eh
Dispersion correction	-0.00682712	Eh
Final Single Point Energy	-705.34103021	Eh
Nuclear Repulsion	560.68216288	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF18_orca
H	-0.707476	1.179843	-0.793210
O	1.714060	1.826599	1.028474
H	2.522210	1.266143	0.948758
O	-3.312097	-0.302532	0.379580
H	-2.564378	-0.600254	0.910388
H	1.367575	1.654633	1.907604
H	-3.351258	-0.947791	-0.332501
O	0.179952	0.695561	-0.671487
H	0.770841	1.206633	-0.019566
O	-2.120442	1.781517	-0.843887
H	-2.276476	2.611438	-0.389838
H	-2.687474	1.102513	-0.409647
O	3.606136	-0.029524	0.626554
H	3.032723	-0.596563	0.093357
H	3.890948	-0.575275	1.361865
B	0.055856	-0.798382	-0.351769
F	-0.858353	-1.325213	-1.227729
F	1.321439	-1.348559	-0.503578
F	-0.372876	-0.931286	0.972584

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018270
O2	H6	0.960465
O2	H3	0.986698
O4	H5	0.964095
O4	H7	0.961744
O8	B16	1.532803
O8	H9	1.017519
O10	H12	0.985462
O10	H11	0.958789
O13	H15	0.958981
O13	H14	0.966765
B16	F18	1.388323
B16	F17	1.371362
B16	F19	1.398351

Total SCF energy

	Value	Units
Total Energy	-705.40130734	Eh
Nuclear Repulsion	560.67572169	Eh
Electronic Energy	-1266.07702903	Eh
One Electron Energy	-2095.39043464	Eh
Two Electron Energy	829.31340561	Eh
Potential Energy	-1406.58588003	Eh
Kinetic Energy	701.18457269	Eh
Virial Ratio	2.00601373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25476	0.18444	-0.07033
y	10.18521	-9.46468	0.72053
z	4.29891	-2.80180	1.49711
μ [Debye]			4.22692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40130734	Eh
Dispersion correction	-0.00682775	Eh
Final Single Point Energy	-705.34103232	Eh
Nuclear Repulsion	560.67572169	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF18_orca
H	-0.707476	1.179843	-0.793210
O	1.714060	1.826599	1.028474
H	2.522210	1.266143	0.948758
O	-3.312097	-0.302532	0.379580
H	-2.564378	-0.600254	0.910388
H	1.367575	1.654633	1.907604
H	-3.351258	-0.947791	-0.332501
O	0.179952	0.695561	-0.671487
H	0.770841	1.206633	-0.019566
O	-2.120442	1.781517	-0.843887
H	-2.276476	2.611438	-0.389838
H	-2.687474	1.102513	-0.409647
O	3.606136	-0.029524	0.626554
H	3.032723	-0.596563	0.093357
H	3.890948	-0.575275	1.361865
B	0.055856	-0.798382	-0.351769
F	-0.858353	-1.325213	-1.227729
F	1.321439	-1.348559	-0.503578
F	-0.372876	-0.931286	0.972584

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.018270
O2	H6	0.960465
O2	H3	0.986698
O4	H5	0.964095
O4	H7	0.961744
O8	B16	1.532803
O8	H9	1.017519
O10	H12	0.985462
O10	H11	0.958789
O13	H15	0.958981
O13	H14	0.966765
B16	F18	1.388323
B16	F17	1.371362
B16	F19	1.398351

Total SCF energy

	Value	Units
Total Energy	-705.40131163	Eh
Nuclear Repulsion	560.67572169	Eh
Electronic Energy	-1266.07703332	Eh
One Electron Energy	-2095.39064819	Eh
Two Electron Energy	829.31361487	Eh
Potential Energy	-1406.58614240	Eh
Kinetic Energy	701.18483076	Eh
Virial Ratio	2.00601337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25476	0.18441	-0.07035
y	10.18521	-9.46469	0.72052
z	4.29891	-2.80181	1.49710
μ [Debye]			4.22688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40131163	Eh
Dispersion correction	-0.00682775	Eh
Final Single Point Energy	-705.34103661	Eh
Nuclear Repulsion	560.67572169	Eh

Report data

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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