/15H2O/14H2OBF3OH/gas CONF27

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF27_orca
B	0.924482	0.862496	-1.499629
F	1.931496	0.190381	-2.220303
F	1.328356	2.177010	-1.231211
F	-0.230730	0.901671	-2.336605
O	0.621214	0.204191	-0.245210
H	-3.491106	1.389868	-1.593225
H	3.543006	-1.819506	0.128047
O	-1.871243	-1.531659	-1.658376
H	-1.432804	-0.710243	-1.913803
O	0.153040	3.118720	2.015547
H	-0.618481	2.570443	1.772873
H	-1.130079	-2.128154	-1.467674
H	0.493546	3.407604	1.164550
O	-2.872705	2.100020	-1.311344
H	-2.116348	2.027372	-1.901337
O	3.081553	-2.583786	0.576128
H	3.696074	-3.317423	0.537718
O	1.682591	-1.737666	3.046008
H	1.723121	-0.775724	2.915498
H	2.248501	-2.087565	2.342208
O	-5.353199	-0.489713	0.634587
H	-4.475485	-0.838000	0.907114
H	-5.393926	0.385980	1.024065
O	4.236443	-0.635788	-0.730329
H	3.565159	-0.434995	-1.396143
H	4.298545	0.199210	-0.215462
O	-1.618366	1.285443	0.925387
H	-2.131571	1.660354	0.167717
H	-0.824142	0.889520	0.502890
O	0.436072	-2.508618	-0.351419
H	1.383100	-2.701005	-0.238550
H	0.029611	-2.752333	0.521036
O	-2.754745	-1.161492	1.086932
H	-2.383247	-0.256397	1.195482
H	-2.504787	-1.385681	0.171727
O	1.886159	0.919973	2.053253
H	1.475216	0.606179	1.217539
H	1.345777	1.700997	2.283063
O	-0.602809	-2.919168	2.059450
H	-1.367881	-2.328399	2.010545
H	0.101987	-2.451345	2.554867
O	4.026611	1.761862	0.573385
H	3.497736	2.205945	-0.096160
H	3.362575	1.497943	1.245221
O	-4.498234	-0.013254	-1.964007
H	-4.928143	-0.208109	-1.107279
H	0.551651	-0.778069	-0.308818
H	-3.875720	-0.737225	-2.091647

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408967
B1	F3	1.401110
B1	O5	1.448759
B1	F4	1.427087
O5	H47	0.986772
H6	O14	0.982951
H7	O16	0.998919
O8	H9	0.965503
O8	H12	0.970308
O10	H13	0.961038
O10	H11	0.977110
O14	H15	0.962001
O16	H17	0.957776
O18	H20	0.968513
O18	H19	0.971601
O21	H22	0.982831
O21	H23	0.959265
O24	H25	0.966565
O24	H26	0.982938
O27	H29	0.982879
O27	H28	0.988940
O30	H31	0.972941
O30	H32	0.992867
O33	H34	0.984373
O33	H35	0.974854
O36	H37	0.982730
O36	H38	0.977151
O39	H40	0.967851
O39	H41	0.980323
O42	H44	0.980796
O42	H43	0.961878
O45	H46	0.978148
O45	H48	0.963301

Total SCF energy

	Value	Units
Total Energy	-1467.79491586	Eh
Nuclear Repulsion	2093.53907994	Eh
Electronic Energy	-3561.33399580	Eh
One Electron Energy	-6228.03139469	Eh
Two Electron Energy	2666.69739889	Eh
Potential Energy	-2926.64519055	Eh
Kinetic Energy	1458.85027470	Eh
Virial Ratio	2.00613129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07828	9.41272	0.33444
y	-10.26658	10.06383	-0.20275
z	16.88505	-17.18983	-0.30478
μ [Debye]			1.26030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79491586	Eh
Dispersion correction	-0.02412768	Eh
Final Single Point Energy	-1467.64124008	Eh
Nuclear Repulsion	2093.53907994	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF27_orca
B	0.923663	0.863148	-1.500770
F	1.930220	0.191362	-2.221779
F	1.326949	2.177785	-1.233161
F	-0.232029	0.901121	-2.337274
O	0.621580	0.205256	-0.245514
H	-3.490624	1.388842	-1.594763
H	3.542879	-1.820779	0.128453
O	-1.870656	-1.533019	-1.661486
H	-1.434124	-0.709732	-1.913607
O	0.153880	3.119272	2.017172
H	-0.618087	2.571879	1.773712
H	-1.128287	-2.127652	-1.469526
H	0.493144	3.410932	1.166695
O	-2.874772	2.100842	-1.311763
H	-2.116949	2.029563	-1.900308
O	3.082316	-2.585419	0.576703
H	3.696875	-3.318919	0.537779
O	1.682824	-1.738022	3.047601
H	1.722607	-0.776103	2.916155
H	2.248254	-2.088235	2.343642
O	-5.352335	-0.490977	0.633772
H	-4.474523	-0.836973	0.909355
H	-5.396688	0.383791	1.024109
O	4.235559	-0.636802	-0.730477
H	3.564953	-0.435886	-1.396755
H	4.298250	0.198668	-0.216602
O	-1.618394	1.286743	0.925527
H	-2.131324	1.660949	0.167178
H	-0.824463	0.889986	0.503534
O	0.435840	-2.508960	-0.350394
H	1.383283	-2.700285	-0.238201
H	0.030323	-2.752605	0.522533
O	-2.753551	-1.161911	1.086765
H	-2.383305	-0.256342	1.195568
H	-2.504486	-1.384740	0.171094
O	1.887667	0.920563	2.053057
H	1.475483	0.605327	1.218655
H	1.345422	1.699861	2.284064
O	-0.603291	-2.920307	2.060267
H	-1.369015	-2.330242	2.012034
H	0.101248	-2.451557	2.555089
O	4.028049	1.762371	0.572449
H	3.498889	2.206510	-0.096850
H	3.364557	1.498612	1.244604
O	-4.498806	-0.014679	-1.966289
H	-4.928849	-0.206633	-1.108913
H	0.551842	-0.777357	-0.308316
H	-3.874094	-0.737363	-2.090477

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408654
B1	F3	1.400901
B1	O5	1.449049
B1	F4	1.427167
O5	H47	0.987084
H6	O14	0.983009
H7	O16	0.998860
O8	H9	0.965363
O8	H12	0.970334
O10	H13	0.960977
O10	H11	0.977162
O14	H15	0.962165
O16	H17	0.957716
O18	H20	0.968462
O18	H19	0.971673
O21	H22	0.982961
O21	H23	0.958931
O24	H25	0.966440
O24	H26	0.982857
O27	H29	0.982762
O27	H28	0.989050
O30	H31	0.973057
O30	H32	0.992879
O33	H34	0.984365
O33	H35	0.974751
O36	H37	0.982597
O36	H38	0.977087
O39	H40	0.967903
O39	H41	0.980281
O42	H44	0.980603
O42	H43	0.961889
O45	H46	0.978201
O45	H48	0.963307

Total SCF energy

	Value	Units
Total Energy	-1467.79477416	Eh
Nuclear Repulsion	2093.05613337	Eh
Electronic Energy	-3560.85090753	Eh
One Electron Energy	-6227.05971161	Eh
Two Electron Energy	2666.20880408	Eh
Potential Energy	-2926.64408984	Eh
Kinetic Energy	1458.84931568	Eh
Virial Ratio	2.00613186

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07080	9.40480	0.33400
y	-10.26374	10.06822	-0.19552
z	16.90583	-17.19904	-0.29320
μ [Debye]			1.23415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79477416	Eh
Dispersion correction	-0.0241146	Eh
Final Single Point Energy	-1467.64124935	Eh
Nuclear Repulsion	2093.05613337	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF27_orca
B	0.922342	0.864176	-1.501826
F	1.928274	0.192675	-2.223356
F	1.324935	2.178921	-1.234936
F	-0.234273	0.901115	-2.337286
O	0.621582	0.206490	-0.245767
H	-3.491504	1.389896	-1.595385
H	3.543422	-1.822536	0.128743
O	-1.869808	-1.532503	-1.662362
H	-1.433432	-0.710114	-1.917166
O	0.153791	3.120345	2.019955
H	-0.617826	2.573193	1.774937
H	-1.127453	-2.127366	-1.470817
H	0.493524	3.413759	1.170308
O	-2.875618	2.101810	-1.312178
H	-2.118004	2.030606	-1.901152
O	3.083012	-2.586931	0.577336
H	3.697008	-3.320848	0.538131
O	1.682174	-1.738429	3.048807
H	1.723550	-0.776547	2.917673
H	2.248562	-2.089275	2.346000
O	-5.352950	-0.491669	0.633262
H	-4.474703	-0.837775	0.907607
H	-5.397629	0.382149	1.025197
O	4.234608	-0.637964	-0.731101
H	3.564103	-0.436987	-1.397316
H	4.297747	0.197635	-0.217651
O	-1.618436	1.288210	0.925672
H	-2.132016	1.661915	0.167517
H	-0.824448	0.892234	0.503303
O	0.435875	-2.508650	-0.349230
H	1.383116	-2.701098	-0.236873
H	0.029520	-2.752987	0.523130
O	-2.753470	-1.161409	1.087456
H	-2.382163	-0.256370	1.196093
H	-2.503442	-1.385396	0.172416
O	1.888322	0.920397	2.053653
H	1.478109	0.607418	1.217605
H	1.347482	1.700822	2.283873
O	-0.603767	-2.921919	2.061022
H	-1.369529	-2.331861	2.012807
H	0.100104	-2.453433	2.556867
O	4.029352	1.762442	0.571421
H	3.500295	2.207138	-0.097591
H	3.366107	1.499250	1.243844
O	-4.497844	-0.015558	-1.967363
H	-4.928856	-0.208528	-1.110761
H	0.551569	-0.776230	-0.308017
H	-3.873292	-0.738293	-2.092057

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408339
B1	F3	1.400666
B1	O5	1.449376
B1	F4	1.427276
O5	H47	0.987176
H6	O14	0.983028
H7	O16	0.998756
O8	H9	0.965232
O8	H12	0.970383
O10	H13	0.960942
O10	H11	0.977140
O14	H15	0.962257
O16	H17	0.957686
O18	H20	0.968414
O18	H19	0.971661
O21	H22	0.983042
O21	H23	0.958732
O24	H25	0.966339
O24	H26	0.982773
O27	H29	0.982654
O27	H28	0.989049
O30	H31	0.973101
O30	H32	0.992893
O33	H34	0.984259
O33	H35	0.974670
O36	H37	0.982449
O36	H38	0.977022
O39	H40	0.967928
O39	H41	0.980192
O42	H44	0.980468
O42	H43	0.961890
O45	H46	0.978149
O45	H48	0.963307

Total SCF energy

	Value	Units
Total Energy	-1467.79464520	Eh
Nuclear Repulsion	2092.63202405	Eh
Electronic Energy	-3560.42666925	Eh
One Electron Energy	-6226.22389569	Eh
Two Electron Energy	2665.79722645	Eh
Potential Energy	-2926.64282441	Eh
Kinetic Energy	1458.84817921	Eh
Virial Ratio	2.00613255

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.04987	9.39106	0.34119
y	-10.27326	10.07610	-0.19716
z	16.91267	-17.20753	-0.29487
μ [Debye]			1.25099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.7946452	Eh
Dispersion correction	-0.02409884	Eh
Final Single Point Energy	-1467.64125383	Eh
Nuclear Repulsion	2092.63202405	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF27_orca
B	0.922342	0.864176	-1.501826
F	1.928274	0.192675	-2.223356
F	1.324935	2.178921	-1.234936
F	-0.234273	0.901115	-2.337286
O	0.621582	0.206490	-0.245767
H	-3.491504	1.389896	-1.595385
H	3.543422	-1.822536	0.128743
O	-1.869808	-1.532503	-1.662362
H	-1.433432	-0.710114	-1.917166
O	0.153791	3.120345	2.019955
H	-0.617826	2.573193	1.774937
H	-1.127453	-2.127366	-1.470817
H	0.493524	3.413759	1.170308
O	-2.875618	2.101810	-1.312178
H	-2.118004	2.030606	-1.901152
O	3.083012	-2.586931	0.577336
H	3.697008	-3.320848	0.538131
O	1.682174	-1.738429	3.048807
H	1.723550	-0.776547	2.917673
H	2.248562	-2.089275	2.346000
O	-5.352950	-0.491669	0.633262
H	-4.474703	-0.837775	0.907607
H	-5.397629	0.382149	1.025197
O	4.234608	-0.637964	-0.731101
H	3.564103	-0.436987	-1.397316
H	4.297747	0.197635	-0.217651
O	-1.618436	1.288210	0.925672
H	-2.132016	1.661915	0.167517
H	-0.824448	0.892234	0.503303
O	0.435875	-2.508650	-0.349230
H	1.383116	-2.701098	-0.236873
H	0.029520	-2.752987	0.523130
O	-2.753470	-1.161409	1.087456
H	-2.382163	-0.256370	1.196093
H	-2.503442	-1.385396	0.172416
O	1.888322	0.920397	2.053653
H	1.478109	0.607418	1.217605
H	1.347482	1.700822	2.283873
O	-0.603767	-2.921919	2.061022
H	-1.369529	-2.331861	2.012807
H	0.100104	-2.453433	2.556867
O	4.029352	1.762442	0.571421
H	3.500295	2.207138	-0.097591
H	3.366107	1.499250	1.243844
O	-4.497844	-0.015558	-1.967363
H	-4.928856	-0.208528	-1.110761
H	0.551569	-0.776230	-0.308017
H	-3.873292	-0.738293	-2.092057

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408339
B1	F3	1.400666
B1	O5	1.449376
B1	F4	1.427276
O5	H47	0.987176
H6	O14	0.983028
H7	O16	0.998756
O8	H9	0.965232
O8	H12	0.970383
O10	H13	0.960942
O10	H11	0.977140
O14	H15	0.962257
O16	H17	0.957686
O18	H20	0.968414
O18	H19	0.971661
O21	H22	0.983042
O21	H23	0.958732
O24	H25	0.966339
O24	H26	0.982773
O27	H29	0.982654
O27	H28	0.989049
O30	H31	0.973101
O30	H32	0.992893
O33	H34	0.984259
O33	H35	0.974670
O36	H37	0.982449
O36	H38	0.977022
O39	H40	0.967928
O39	H41	0.980192
O42	H44	0.980468
O42	H43	0.961890
O45	H46	0.978149
O45	H48	0.963307

Total SCF energy

	Value	Units
Total Energy	-1467.79464933	Eh
Nuclear Repulsion	2092.63202405	Eh
Electronic Energy	-3560.42667338	Eh
One Electron Energy	-6226.22378003	Eh
Two Electron Energy	2665.79710665	Eh
Potential Energy	-2926.64306230	Eh
Kinetic Energy	1458.84841297	Eh
Virial Ratio	2.00613240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.04987	9.39102	0.34115
y	-10.27326	10.07614	-0.19712
z	16.91267	-17.20744	-0.29478
μ [Debye]			1.25075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79464933	Eh
Dispersion correction	-0.02409884	Eh
Final Single Point Energy	-1467.64125796	Eh
Nuclear Repulsion	2092.63202405	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496629
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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 )

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