/15H2O/14H2OBF3OH/gas CONF8

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF8_orca
B	1.313305	-0.421990	-0.986991
F	0.980817	-1.515691	-1.832256
F	2.459017	-0.765460	-0.242258
F	1.623728	0.661432	-1.839757
O	0.197507	-0.092844	-0.130009
H	-2.594426	-0.127513	2.576008
H	0.203858	1.959328	0.146426
O	0.522856	-0.112493	2.557173
H	1.081190	0.696476	2.721125
O	2.529117	3.378315	-0.988807
H	1.696266	3.494756	-0.503740
H	-0.376071	0.114533	2.863930
H	2.344341	2.625588	-1.559490
O	-2.108642	0.585856	3.087748
H	-2.483975	0.594950	3.968813
O	0.160511	2.864095	0.486455
H	-0.796764	2.991868	0.670358
O	3.884889	1.811896	0.906426
H	3.664359	0.944518	0.553617
H	3.542569	2.437038	0.238337
O	-0.420851	-0.278249	-4.068727
H	0.148035	-0.806781	-3.495444
H	-0.226336	0.618487	-3.788381
O	-2.860288	-1.124306	-2.843102
H	-2.133809	-0.790499	-3.396031
H	-2.554079	-2.006382	-2.563153
O	-3.268601	-1.188235	1.591218
H	-3.220744	-0.673426	0.756633
H	-2.615732	-1.894409	1.442581
O	-2.502162	2.667392	1.033421
H	-2.426042	2.118294	1.828285
H	-2.745189	2.033560	0.340082
O	-1.526311	-3.502442	-1.987098
H	-0.648297	-3.220397	-2.255685
H	-1.483009	-3.433596	-1.017989
O	1.259577	-2.732437	2.121276
H	1.066348	-1.839629	2.469455
H	1.906396	-2.565045	1.430055
O	-1.062037	-2.686134	0.654369
H	-0.294240	-2.925272	1.217252
H	-0.763476	-1.861187	0.242556
O	1.831167	2.163935	2.712530
H	2.660102	2.052676	2.200711
H	1.235532	2.605427	2.083636
O	-2.597055	0.314738	-0.605221
H	-2.805561	-0.149501	-1.455249
H	0.394249	-0.107659	0.836947
H	-1.633049	0.227512	-0.512350

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	O5	1.444908
B1	F4	1.413285
B1	F3	1.408991
B1	F2	1.421690
O5	H47	0.986879
H6	O14	1.003374
H7	O16	0.967524
O8	H9	0.996518
O8	H12	0.976581
O10	H13	0.962507
O10	H11	0.970819
O14	H15	0.957723
O16	H17	0.983118
O18	H19	0.962004
O18	H20	0.976897
O21	H23	0.959461
O21	H22	0.965210
O24	H25	0.972075
O24	H26	0.974779
O27	H29	0.973146
O27	H28	0.981759
O30	H31	0.969078
O30	H32	0.970322
O33	H34	0.960519
O33	H35	0.972516
O36	H37	0.977585
O36	H38	0.961344
O39	H41	0.969157
O39	H40	0.981599
O42	H43	0.980546
O42	H44	0.972216
O45	H48	0.972389
O45	H46	0.990727

Total SCF energy

	Value	Units
Total Energy	-1467.79312888	Eh
Nuclear Repulsion	2112.87952641	Eh
Electronic Energy	-3580.67265529	Eh
One Electron Energy	-6266.35868472	Eh
Two Electron Energy	2685.68602942	Eh
Potential Energy	-2926.63190469	Eh
Kinetic Energy	1458.83877581	Eh
Virial Ratio	2.00613800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.38215	15.10557	-0.27658
y	4.70713	-4.99905	-0.29192
z	12.30050	-11.69179	0.60871
μ [Debye]			1.85436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79312888	Eh
Dispersion correction	-0.02415612	Eh
Final Single Point Energy	-1467.64009264	Eh
Nuclear Repulsion	2112.87952641	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF8_orca
B	1.314359	-0.421539	-0.986938
F	0.981737	-1.515197	-1.832106
F	2.459725	-0.765508	-0.241966
F	1.625332	0.661568	-1.839699
O	0.198467	-0.092190	-0.130080
H	-2.592996	-0.130268	2.577288
H	0.202898	1.957699	0.148640
O	0.523335	-0.113566	2.558535
H	1.082092	0.695666	2.720297
O	2.527936	3.377480	-0.989685
H	1.694567	3.494438	-0.506120
H	-0.375915	0.114968	2.864308
H	2.344022	2.624252	-1.559998
O	-2.110094	0.586489	3.087277
H	-2.484817	0.595342	3.968860
O	0.160677	2.864488	0.483373
H	-0.794859	2.991376	0.676264
O	3.884543	1.812890	0.906430
H	3.664027	0.945108	0.554126
H	3.542857	2.437779	0.237591
O	-0.419641	-0.277990	-4.068625
H	0.147747	-0.807596	-3.495302
H	-0.225807	0.618431	-3.785800
O	-2.859931	-1.124209	-2.843552
H	-2.132366	-0.790420	-3.394890
H	-2.553903	-2.005683	-2.561484
O	-3.269206	-1.187275	1.590222
H	-3.221284	-0.672078	0.755803
H	-2.616643	-1.893780	1.441440
O	-2.502060	2.668191	1.032587
H	-2.423866	2.119791	1.827879
H	-2.747412	2.033801	0.340349
O	-1.527669	-3.503484	-1.987180
H	-0.649680	-3.222504	-2.256964
H	-1.483366	-3.433100	-1.018008
O	1.261129	-2.733210	2.121144
H	1.068155	-1.840384	2.469176
H	1.905758	-2.565660	1.427685
O	-1.061948	-2.686613	0.653671
H	-0.294212	-2.923876	1.217566
H	-0.764865	-1.860904	0.242421
O	1.829826	2.164685	2.712522
H	2.658740	2.052356	2.201011
H	1.234364	2.606463	2.083562
O	-2.596742	0.316010	-0.606197
H	-2.805539	-0.150548	-1.454983
H	0.394486	-0.107858	0.837245
H	-1.632961	0.227260	-0.512010

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	O5	1.444954
B1	F4	1.413162
B1	F3	1.408957
B1	F2	1.421631
O5	H47	0.987110
H6	O14	1.003506
H7	O16	0.967520
O8	H9	0.996611
O8	H12	0.976921
O10	H13	0.962514
O10	H11	0.970576
O14	H15	0.957958
O16	H17	0.983034
O18	H19	0.962180
O18	H20	0.977027
O21	H23	0.959756
O21	H22	0.964941
O24	H25	0.971977
O24	H26	0.974788
O27	H29	0.973203
O27	H28	0.981825
O30	H31	0.969199
O30	H32	0.970485
O33	H34	0.960520
O33	H35	0.972734
O36	H37	0.977499
O36	H38	0.961512
O39	H41	0.969113
O39	H40	0.981677
O42	H43	0.980490
O42	H44	0.972283
O45	H48	0.972431
O45	H46	0.990813

Total SCF energy

	Value	Units
Total Energy	-1467.79309760	Eh
Nuclear Repulsion	2112.73435151	Eh
Electronic Energy	-3580.52744911	Eh
One Electron Energy	-6266.05483883	Eh
Two Electron Energy	2685.52738972	Eh
Potential Energy	-2926.62831670	Eh
Kinetic Energy	1458.83521910	Eh
Virial Ratio	2.00614043

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.39272	15.11404	-0.27868
y	4.69903	-4.99746	-0.29843
z	12.31313	-11.69258	0.62054
μ [Debye]			1.88813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.7930976	Eh
Dispersion correction	-0.0241548	Eh
Final Single Point Energy	-1467.64009842	Eh
Nuclear Repulsion	2112.73435151	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF8_orca
B	1.314931	-0.421515	-0.986909
F	0.981953	-1.515301	-1.831702
F	2.460085	-0.765668	-0.241711
F	1.626268	0.661141	-1.839911
O	0.199114	-0.091592	-0.130052
H	-2.596184	-0.128011	2.576599
H	0.203564	1.958210	0.147596
O	0.523916	-0.114131	2.558948
H	1.081929	0.695556	2.721039
O	2.526990	3.377153	-0.990207
H	1.693721	3.493334	-0.506402
H	-0.375498	0.113621	2.865053
H	2.343713	2.623597	-1.560289
O	-2.109528	0.585489	3.087696
H	-2.484981	0.595620	3.969041
O	0.160573	2.863874	0.485258
H	-0.795970	2.991837	0.671558
O	3.884330	1.813339	0.906334
H	3.663932	0.945505	0.553960
H	3.542079	2.438311	0.237775
O	-0.419524	-0.277916	-4.067697
H	0.148394	-0.807938	-3.495452
H	-0.225339	0.618356	-3.784294
O	-2.859595	-1.124154	-2.842977
H	-2.132292	-0.790425	-3.394649
H	-2.554024	-2.006019	-2.561702
O	-3.269323	-1.187296	1.590098
H	-3.221473	-0.671755	0.755875
H	-2.616691	-1.893691	1.441286
O	-2.501695	2.668485	1.034131
H	-2.424419	2.118983	1.828745
H	-2.746990	2.035159	0.340780
O	-1.528834	-3.503663	-1.986706
H	-0.650662	-3.224460	-2.257764
H	-1.482893	-3.433546	-1.017504
O	1.261553	-2.733585	2.120273
H	1.069571	-1.840897	2.469063
H	1.905775	-2.566026	1.426350
O	-1.061969	-2.686276	0.653424
H	-0.293964	-2.923994	1.216806
H	-0.764587	-1.860926	0.241769
O	1.829610	2.164579	2.712752
H	2.658577	2.052989	2.201259
H	1.234211	2.607123	2.084299
O	-2.596737	0.315976	-0.605937
H	-2.804722	-0.149307	-1.455654
H	0.394906	-0.107932	0.837327
H	-1.632797	0.228869	-0.511885

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	O5	1.445026
B1	F4	1.413042
B1	F3	1.408950
B1	F2	1.421590
O5	H47	0.987129
H6	O14	1.003562
H7	O16	0.967518
O8	H9	0.996617
O8	H12	0.976994
O10	H13	0.962513
O10	H11	0.970517
O14	H15	0.958038
O16	H17	0.982882
O18	H19	0.962226
O18	H20	0.977086
O21	H23	0.959859
O21	H22	0.964841
O24	H25	0.971950
O24	H26	0.974769
O27	H29	0.973174
O27	H28	0.981835
O30	H31	0.969193
O30	H32	0.970570
O33	H34	0.960527
O33	H35	0.972820
O36	H37	0.977447
O36	H38	0.961575
O39	H41	0.969071
O39	H40	0.981703
O42	H43	0.980441
O42	H44	0.972265
O45	H48	0.972427
O45	H46	0.990841

Total SCF energy

	Value	Units
Total Energy	-1467.79309943	Eh
Nuclear Repulsion	2112.74597138	Eh
Electronic Energy	-3580.53907080	Eh
One Electron Energy	-6266.08846420	Eh
Two Electron Energy	2685.54939340	Eh
Potential Energy	-2926.62769945	Eh
Kinetic Energy	1458.83460003	Eh
Virial Ratio	2.00614086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.39934	15.11794	-0.28140
y	4.70395	-4.99982	-0.29587
z	12.30193	-11.69092	0.61101
μ [Debye]			1.86794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79309943	Eh
Dispersion correction	-0.02415282	Eh
Final Single Point Energy	-1467.6401024	Eh
Nuclear Repulsion	2112.74597138	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF8_orca
B	1.314931	-0.421515	-0.986909
F	0.981953	-1.515301	-1.831702
F	2.460085	-0.765668	-0.241711
F	1.626268	0.661141	-1.839911
O	0.199114	-0.091592	-0.130052
H	-2.596184	-0.128011	2.576599
H	0.203564	1.958210	0.147596
O	0.523916	-0.114131	2.558948
H	1.081929	0.695556	2.721039
O	2.526990	3.377153	-0.990207
H	1.693721	3.493334	-0.506402
H	-0.375498	0.113621	2.865053
H	2.343713	2.623597	-1.560289
O	-2.109528	0.585489	3.087696
H	-2.484981	0.595620	3.969041
O	0.160573	2.863874	0.485258
H	-0.795970	2.991837	0.671558
O	3.884330	1.813339	0.906334
H	3.663932	0.945505	0.553960
H	3.542079	2.438311	0.237775
O	-0.419524	-0.277916	-4.067697
H	0.148394	-0.807938	-3.495452
H	-0.225339	0.618356	-3.784294
O	-2.859595	-1.124154	-2.842977
H	-2.132292	-0.790425	-3.394649
H	-2.554024	-2.006019	-2.561702
O	-3.269323	-1.187296	1.590098
H	-3.221473	-0.671755	0.755875
H	-2.616691	-1.893691	1.441286
O	-2.501695	2.668485	1.034131
H	-2.424419	2.118983	1.828745
H	-2.746990	2.035159	0.340780
O	-1.528834	-3.503663	-1.986706
H	-0.650662	-3.224460	-2.257764
H	-1.482893	-3.433546	-1.017504
O	1.261553	-2.733585	2.120273
H	1.069571	-1.840897	2.469063
H	1.905775	-2.566026	1.426350
O	-1.061969	-2.686276	0.653424
H	-0.293964	-2.923994	1.216806
H	-0.764587	-1.860926	0.241769
O	1.829610	2.164579	2.712752
H	2.658577	2.052989	2.201259
H	1.234211	2.607123	2.084299
O	-2.596737	0.315976	-0.605937
H	-2.804722	-0.149307	-1.455654
H	0.394906	-0.107932	0.837327
H	-1.632797	0.228869	-0.511885

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	O5	1.445026
B1	F4	1.413042
B1	F3	1.408950
B1	F2	1.421590
O5	H47	0.987129
H6	O14	1.003562
H7	O16	0.967518
O8	H9	0.996617
O8	H12	0.976994
O10	H13	0.962513
O10	H11	0.970517
O14	H15	0.958038
O16	H17	0.982882
O18	H19	0.962226
O18	H20	0.977086
O21	H23	0.959859
O21	H22	0.964841
O24	H25	0.971950
O24	H26	0.974769
O27	H29	0.973174
O27	H28	0.981835
O30	H31	0.969193
O30	H32	0.970570
O33	H34	0.960527
O33	H35	0.972820
O36	H37	0.977447
O36	H38	0.961575
O39	H41	0.969071
O39	H40	0.981703
O42	H43	0.980441
O42	H44	0.972265
O45	H48	0.972427
O45	H46	0.990841

Total SCF energy

	Value	Units
Total Energy	-1467.79310051	Eh
Nuclear Repulsion	2112.74597138	Eh
Electronic Energy	-3580.53907188	Eh
One Electron Energy	-6266.08827809	Eh
Two Electron Energy	2685.54920621	Eh
Potential Energy	-2926.62776359	Eh
Kinetic Energy	1458.83466308	Eh
Virial Ratio	2.00614082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.39934	15.11794	-0.28140
y	4.70395	-4.99991	-0.29596
z	12.30193	-11.69077	0.61116
μ [Debye]			1.86835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79310051	Eh
Dispersion correction	-0.02415282	Eh
Final Single Point Energy	-1467.64010348	Eh
Nuclear Repulsion	2112.74597138	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496641
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