/15H2O/14H2OBF3OH/gas CONF14

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF14_orca
B	0.603442	1.669170	0.876611
F	-0.373656	2.687118	0.673679
F	1.612627	1.873956	-0.096289
F	1.142335	1.807534	2.155421
O	-0.001159	0.361783	0.738612
H	0.898495	2.672423	-2.163019
H	2.230925	-1.028113	-0.029208
O	0.087312	-1.017038	-1.548236
H	0.724595	-0.713301	-2.260485
O	-2.099818	2.065068	-1.768602
H	-1.513193	2.092271	-1.004527
H	0.338689	-1.908840	-1.233425
H	-2.364798	1.130079	-1.853850
O	0.519371	2.504445	-3.030936
H	-0.426001	2.385204	-2.854143
O	3.091363	-1.375309	0.220913
H	3.129617	-1.187429	1.181783
O	-2.732239	0.002127	1.126855
H	-3.171151	0.871621	1.165451
H	-1.776116	0.203471	1.124910
O	-2.414939	-3.614845	-0.425321
H	-2.625352	-2.827635	-0.945614
H	-1.471932	-3.760186	-0.554853
O	1.731030	-0.014375	-3.297068
H	2.575937	0.140740	-2.830757
H	1.327266	0.870468	-3.382173
O	-2.635155	-0.760563	-1.568053
H	-1.669905	-0.886977	-1.667331
H	-2.771113	-0.569967	-0.619635
O	0.673398	-3.322630	-0.174097
H	1.630186	-3.413025	-0.220652
H	0.509613	-2.928013	0.719453
O	-2.461325	-2.610703	2.249786
H	-2.788830	-1.718239	2.060464
H	-2.537336	-3.071119	1.394247
O	2.674270	-0.792313	2.899916
H	2.328183	0.105213	2.834004
H	1.881443	-1.346361	2.954785
O	0.175471	-2.034684	2.127650
H	-0.751463	-2.298237	2.346782
H	0.095900	-1.138759	1.745830
O	3.940635	0.543832	-1.631779
H	3.516258	1.266034	-1.160136
H	3.890892	-0.190089	-0.993883
O	-3.489510	2.696818	0.846536
H	-3.402611	2.681254	-0.115674
H	0.062336	-0.027323	-0.163986
H	-2.633940	3.022878	1.143522

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	F3	1.416660
B1	F4	1.394599
B1	F2	1.425524
B1	O5	1.447013
O5	H47	0.984946
H6	O14	0.961890
H7	O16	0.960968
O8	H9	1.002838
O8	H12	0.978574
O10	H11	0.963680
O10	H13	0.975544
O14	H15	0.969125
O16	H17	0.979813
O18	H19	0.974758
O18	H20	0.977095
O21	H22	0.966787
O21	H23	0.962894
O24	H26	0.976327
O24	H25	0.977433
O27	H28	0.978542
O27	H29	0.976887
O30	H31	0.962176
O30	H32	0.990444
O33	H34	0.969327
O33	H35	0.974529
O36	H38	0.968790
O36	H37	0.964196
O39	H41	0.977139
O39	H40	0.988274
O42	H44	0.973666
O42	H43	0.961311
O45	H48	0.962557
O45	H46	0.966251

Total SCF energy

	Value	Units
Total Energy	-1467.78892784	Eh
Nuclear Repulsion	2121.63683389	Eh
Electronic Energy	-3589.42576172	Eh
One Electron Energy	-6282.97998580	Eh
Two Electron Energy	2693.55422408	Eh
Potential Energy	-2926.60307871	Eh
Kinetic Energy	1458.81415088	Eh
Virial Ratio	2.00615210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.16816	7.18635	0.01820
y	-18.80042	19.02387	0.22344
z	-8.59191	8.85011	0.25820
μ [Debye]			0.86915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78892784	Eh
Dispersion correction	-0.0249011	Eh
Final Single Point Energy	-1467.63895175	Eh
Nuclear Repulsion	2121.63683389	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF14_orca
B	0.603216	1.669548	0.876385
F	-0.373598	2.687537	0.673258
F	1.613195	1.873800	-0.096159
F	1.141843	1.808175	2.155277
O	-0.001660	0.361927	0.738054
H	0.898357	2.671066	-2.162411
H	2.231707	-1.032078	-0.030906
O	0.088002	-1.016270	-1.548365
H	0.722899	-0.711450	-2.262613
O	-2.098956	2.066148	-1.769376
H	-1.514094	2.091291	-1.003882
H	0.342340	-1.906823	-1.232558
H	-2.366784	1.131970	-1.854583
O	0.519087	2.507189	-3.031118
H	-0.425811	2.383690	-2.854019
O	3.092339	-1.376739	0.221509
H	3.130385	-1.184552	1.181632
O	-2.733208	0.002077	1.126218
H	-3.171023	0.872076	1.166378
H	-1.776762	0.202260	1.124244
O	-2.414575	-3.614700	-0.423315
H	-2.624302	-2.828133	-0.944995
H	-1.471708	-3.761662	-0.553708
O	1.731582	-0.013729	-3.296786
H	2.576036	0.140613	-2.829417
H	1.327600	0.871130	-3.380431
O	-2.634952	-0.759661	-1.568776
H	-1.670313	-0.891709	-1.666337
H	-2.771511	-0.568465	-0.620516
O	0.672212	-3.323617	-0.175547
H	1.628418	-3.415984	-0.221482
H	0.508124	-2.926643	0.716965
O	-2.460273	-2.609423	2.250288
H	-2.789170	-1.717565	2.060590
H	-2.537743	-3.070862	1.395459
O	2.674650	-0.791961	2.900132
H	2.328750	0.105344	2.831258
H	1.881648	-1.345451	2.956819
O	0.176338	-2.035265	2.127749
H	-0.750692	-2.298906	2.346533
H	0.096547	-1.139897	1.744302
O	3.941761	0.544857	-1.629978
H	3.515168	1.265614	-1.158114
H	3.889207	-0.191091	-0.994194
O	-3.490197	2.697966	0.846219
H	-3.402993	2.681929	-0.115911
H	0.063031	-0.028208	-0.163981
H	-2.634101	3.022249	1.143480

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	F3	1.416904
B1	F4	1.394597
B1	F2	1.425387
B1	O5	1.447371
O5	H47	0.984915
H6	O14	0.961953
H7	O16	0.960829
O8	H9	1.003075
O8	H12	0.978523
O10	H11	0.963679
O10	H13	0.975541
O14	H15	0.969251
O16	H17	0.979908
O18	H19	0.974778
O18	H20	0.977172
O21	H22	0.966862
O21	H23	0.963119
O24	H26	0.976306
O24	H25	0.977424
O27	H28	0.978511
O27	H29	0.976935
O30	H31	0.961754
O30	H32	0.990500
O33	H34	0.969314
O33	H35	0.974505
O36	H38	0.968719
O36	H37	0.964130
O39	H41	0.977283
O39	H40	0.988310
O42	H44	0.973962
O42	H43	0.961316
O45	H48	0.962509
O45	H46	0.966207

Total SCF energy

	Value	Units
Total Energy	-1467.78888049	Eh
Nuclear Repulsion	2121.46625862	Eh
Electronic Energy	-3589.25513911	Eh
One Electron Energy	-6282.62385794	Eh
Two Electron Energy	2693.36871883	Eh
Potential Energy	-2926.60160475	Eh
Kinetic Energy	1458.81272427	Eh
Virial Ratio	2.00615306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.17491	7.18424	0.00933
y	-18.81829	19.02478	0.20650
z	-8.59164	8.85004	0.25840
μ [Debye]			0.84109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78888049	Eh
Dispersion correction	-0.02489917	Eh
Final Single Point Energy	-1467.63895194	Eh
Nuclear Repulsion	2121.46625862	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF14_orca
B	0.603216	1.669548	0.876385
F	-0.373598	2.687537	0.673258
F	1.613195	1.873800	-0.096159
F	1.141843	1.808175	2.155277
O	-0.001660	0.361927	0.738054
H	0.898357	2.671066	-2.162411
H	2.231707	-1.032078	-0.030906
O	0.088002	-1.016270	-1.548365
H	0.722899	-0.711450	-2.262613
O	-2.098956	2.066148	-1.769376
H	-1.514094	2.091291	-1.003882
H	0.342340	-1.906823	-1.232558
H	-2.366784	1.131970	-1.854583
O	0.519087	2.507189	-3.031118
H	-0.425811	2.383690	-2.854019
O	3.092339	-1.376739	0.221509
H	3.130385	-1.184552	1.181632
O	-2.733208	0.002077	1.126218
H	-3.171023	0.872076	1.166378
H	-1.776762	0.202260	1.124244
O	-2.414575	-3.614700	-0.423315
H	-2.624302	-2.828133	-0.944995
H	-1.471708	-3.761662	-0.553708
O	1.731582	-0.013729	-3.296786
H	2.576036	0.140613	-2.829417
H	1.327600	0.871130	-3.380431
O	-2.634952	-0.759661	-1.568776
H	-1.670313	-0.891709	-1.666337
H	-2.771511	-0.568465	-0.620516
O	0.672212	-3.323617	-0.175547
H	1.628418	-3.415984	-0.221482
H	0.508124	-2.926643	0.716965
O	-2.460273	-2.609423	2.250288
H	-2.789170	-1.717565	2.060590
H	-2.537743	-3.070862	1.395459
O	2.674650	-0.791961	2.900132
H	2.328750	0.105344	2.831258
H	1.881648	-1.345451	2.956819
O	0.176338	-2.035265	2.127749
H	-0.750692	-2.298906	2.346533
H	0.096547	-1.139897	1.744302
O	3.941761	0.544857	-1.629978
H	3.515168	1.265614	-1.158114
H	3.889207	-0.191091	-0.994194
O	-3.490197	2.697966	0.846219
H	-3.402993	2.681929	-0.115911
H	0.063031	-0.028208	-0.163981
H	-2.634101	3.022249	1.143480

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	F3	1.416904
B1	F4	1.394597
B1	F2	1.425387
B1	O5	1.447371
O5	H47	0.984915
H6	O14	0.961953
H7	O16	0.960829
O8	H9	1.003075
O8	H12	0.978523
O10	H11	0.963679
O10	H13	0.975541
O14	H15	0.969251
O16	H17	0.979908
O18	H19	0.974778
O18	H20	0.977172
O21	H22	0.966862
O21	H23	0.963119
O24	H26	0.976306
O24	H25	0.977424
O27	H28	0.978511
O27	H29	0.976935
O30	H31	0.961754
O30	H32	0.990500
O33	H34	0.969314
O33	H35	0.974505
O36	H38	0.968719
O36	H37	0.964130
O39	H41	0.977283
O39	H40	0.988310
O42	H44	0.973962
O42	H43	0.961316
O45	H48	0.962509
O45	H46	0.966207

Total SCF energy

	Value	Units
Total Energy	-1467.78886555	Eh
Nuclear Repulsion	2121.46625862	Eh
Electronic Energy	-3589.25512418	Eh
One Electron Energy	-6282.62331645	Eh
Two Electron Energy	2693.36819228	Eh
Potential Energy	-2926.60067842	Eh
Kinetic Energy	1458.81181286	Eh
Virial Ratio	2.00615367

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.17491	7.18431	0.00940
y	-18.81829	19.02490	0.20661
z	-8.59164	8.85006	0.25842
μ [Debye]			0.84132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78886555	Eh
Dispersion correction	-0.02489917	Eh
Final Single Point Energy	-1467.63893701	Eh
Nuclear Repulsion	2121.46625862	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496621
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 )

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