/9H2O/9Agua-BF3/acidity/gas CONF40

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.821553	-0.847461	0.959848
F	-1.982920	-0.794719	0.178803
F	-0.915679	0.138657	1.977182
F	-0.753693	-2.114796	1.593520
O	0.328412	-0.636186	0.100627
H	1.181441	-0.695772	0.584153
H	0.498331	-2.029366	3.122124
H	0.539982	0.985879	-0.553511
H	-0.155361	0.829290	-3.823740
O	1.365195	2.244348	1.849259
H	1.216355	2.369785	0.895252
O	1.662534	1.322631	-3.339296
H	2.020193	0.451068	-3.156298
H	0.548820	1.819809	2.129474
H	1.387084	1.656217	-2.458787
O	0.628190	1.915909	-0.857508
H	-0.300058	2.141255	-1.087795
O	1.020815	-1.555473	3.783611
H	0.499596	-0.759654	3.911075
O	-1.041437	0.436382	-3.756210
H	-0.873307	-0.418101	-3.316803
O	-0.386405	-1.876208	-2.269780
H	0.009614	-1.475849	-1.470088
H	-1.225877	-2.205524	-1.940400
O	-2.005748	1.883779	-1.626415
H	-1.769988	1.402538	-2.450624
H	-2.258145	1.189572	-1.009582
O	2.593054	-0.350931	1.652803
H	2.272956	-0.792654	2.454331
H	2.364423	0.587488	1.777257

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	1.450971
B1	F4	1.418550
B1	F2	1.400566
B1	F3	1.419950
O5	H6	0.982347
H7	O18	0.967021
H8	O16	0.982421
H9	O20	0.971631
O10	H11	0.973662
O10	H14	0.961885
O12	H15	0.981045
O12	H13	0.959703
O16	H17	0.982577
O18	H19	0.959815
O20	H21	0.975442
O22	H23	0.978072
O22	H24	0.960028
O25	H27	0.962346
O25	H26	0.983105
O28	H30	0.973854
O28	H29	0.969551

Total SCF energy

	Value	Units
Total Energy	-1010.04903937	Eh
Nuclear Repulsion	1063.72741948	Eh
Electronic Energy	-2073.77645885	Eh
One Electron Energy	-3536.36293549	Eh
Two Electron Energy	1462.58647664	Eh
Potential Energy	-2014.04682290	Eh
Kinetic Energy	1003.99778353	Eh
Virial Ratio	2.00602716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.96325	-10.19030	-0.22706
y	8.14176	-8.77198	-0.63022
z	-10.47051	11.16715	0.69664
μ [Debye]			2.45655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04903937	Eh
Dispersion correction	-0.01324504	Eh
Final Single Point Energy	-1009.95376664	Eh
Nuclear Repulsion	1063.72741948	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.822283	-0.844876	0.961477
F	-1.984046	-0.789201	0.180233
F	-0.913266	0.141726	1.978707
F	-0.758082	-2.111069	1.597081
O	0.328562	-0.636212	0.102411
H	1.181148	-0.696534	0.586732
H	0.495362	-2.027848	3.124615
H	0.543403	0.985094	-0.554038
H	-0.156711	0.828705	-3.825569
O	1.363446	2.241632	1.849463
H	1.218954	2.370206	0.895055
O	1.657871	1.326169	-3.341074
H	2.024887	0.458382	-3.160576
H	0.546168	1.813873	2.123420
H	1.388386	1.657482	-2.458312
O	0.627729	1.915047	-0.859827
H	-0.302304	2.137088	-1.086385
O	1.021710	-1.556711	3.784493
H	0.501466	-0.760408	3.916943
O	-1.042669	0.436111	-3.754406
H	-0.872098	-0.418628	-3.316621
O	-0.383633	-1.874602	-2.270856
H	0.015349	-1.480474	-1.469900
H	-1.224175	-2.199473	-1.940905
O	-2.004735	1.881150	-1.625897
H	-1.770403	1.400312	-2.450866
H	-2.257833	1.186420	-1.010033
O	2.589958	-0.353556	1.649650
H	2.271335	-0.793110	2.453062
H	2.363365	0.585217	1.774372

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	1.451199
B1	F4	1.418224
B1	F2	1.401119
B1	F3	1.420006
O5	H6	0.982399
H7	O18	0.966670
H8	O16	0.982563
H9	O20	0.971656
O10	H11	0.973809
O10	H14	0.962275
O12	H15	0.980642
O12	H13	0.959341
O16	H17	0.982645
O18	H19	0.960362
O20	H21	0.975361
O22	H23	0.977780
O22	H24	0.959646
O25	H27	0.962287
O25	H26	0.983204
O28	H30	0.973753
O28	H29	0.969639

Total SCF energy

	Value	Units
Total Energy	-1010.04920606	Eh
Nuclear Repulsion	1063.97873477	Eh
Electronic Energy	-2074.02794083	Eh
One Electron Energy	-3536.88345706	Eh
Two Electron Energy	1462.85551623	Eh
Potential Energy	-2014.05051297	Eh
Kinetic Energy	1004.00130691	Eh
Virial Ratio	2.00602380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.98487	-10.19434	-0.20947
y	8.11000	-8.74695	-0.63695
z	-10.48728	11.18450	0.69722
μ [Debye]			2.45873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04920606	Eh
Dispersion correction	-0.01325037	Eh
Final Single Point Energy	-1009.95380716	Eh
Nuclear Repulsion	1063.97873477	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.825282	-0.836898	0.968033
F	-1.987139	-0.773123	0.184467
F	-0.908421	0.153183	1.983307
F	-0.775031	-2.099186	1.610558
O	0.329081	-0.639674	0.110369
H	1.180241	-0.699852	0.598533
H	0.486847	-2.020588	3.132505
H	0.549293	0.978282	-0.559739
H	-0.161777	0.831930	-3.822748
O	1.359687	2.230969	1.848667
H	1.223577	2.373545	0.894816
O	1.651177	1.344040	-3.351575
H	2.038432	0.485176	-3.173568
H	0.540483	1.793079	2.104968
H	1.374646	1.665820	-2.467985
O	0.628382	1.908554	-0.866390
H	-0.304076	2.123163	-1.093420
O	1.023644	-1.561054	3.791424
H	0.509905	-0.761391	3.937648
O	-1.044777	0.432033	-3.751773
H	-0.864900	-0.419347	-3.311133
O	-0.372199	-1.876348	-2.272702
H	0.031637	-1.481613	-1.475433
H	-1.219878	-2.176514	-1.938521
O	-2.000543	1.870893	-1.623858
H	-1.765828	1.391145	-2.450195
H	-2.253704	1.174206	-1.010341
O	2.581048	-0.363942	1.640933
H	2.264839	-0.799782	2.447726
H	2.357625	0.575204	1.767766

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	1.451564
B1	F4	1.417298
B1	F2	1.402838
B1	F3	1.420547
O5	H6	0.983056
H7	O18	0.966176
H8	O16	0.982698
H9	O20	0.971928
O10	H11	0.974005
O10	H14	0.963604
O12	H15	0.980175
O12	H13	0.958801
O16	H17	0.983401
O18	H19	0.961650
O20	H21	0.975381
O22	H23	0.977004
O22	H24	0.959342
O25	H27	0.962220
O25	H26	0.983912
O28	H30	0.973653
O28	H29	0.969979

Total SCF energy

	Value	Units
Total Energy	-1010.04959944	Eh
Nuclear Repulsion	1064.41257635	Eh
Electronic Energy	-2074.46217579	Eh
One Electron Energy	-3537.73443471	Eh
Two Electron Energy	1463.27225892	Eh
Potential Energy	-2014.04919003	Eh
Kinetic Energy	1003.99959060	Eh
Virial Ratio	2.00602591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.03977	-10.22019	-0.18042
y	8.03838	-8.66432	-0.62593
z	-10.55014	11.25251	0.70236
μ [Debye]			2.43490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04959944	Eh
Dispersion correction	-0.01327272	Eh
Final Single Point Energy	-1009.95386928	Eh
Nuclear Repulsion	1064.41257635	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.825713	-0.837097	0.968218
F	-1.986708	-0.774794	0.183514
F	-0.911279	0.153851	1.982749
F	-0.775630	-2.099612	1.610410
O	0.328335	-0.640209	0.110899
H	1.180175	-0.698439	0.598965
H	0.485050	-2.019840	3.134172
H	0.548687	0.978539	-0.559318
H	-0.160466	0.831636	-3.826133
O	1.361378	2.229927	1.847219
H	1.223275	2.370325	0.893820
O	1.649628	1.349044	-3.354545
H	2.039531	0.490304	-3.180044
H	0.542645	1.793795	2.106147
H	1.375493	1.668442	-2.468746
O	0.628176	1.907556	-0.869178
H	-0.305073	2.123466	-1.092365
O	1.023109	-1.560447	3.792722
H	0.511335	-0.760401	3.939249
O	-1.043369	0.432192	-3.751609
H	-0.862037	-0.420526	-3.313865
O	-0.373976	-1.874892	-2.270897
H	0.031008	-1.482482	-1.472843
H	-1.220863	-2.177495	-1.936374
O	-2.000019	1.870066	-1.624147
H	-1.767292	1.387963	-2.449706
H	-2.252348	1.175302	-1.007874
O	2.580878	-0.365716	1.642781
H	2.265570	-0.802265	2.449471
H	2.357512	0.573717	1.769626

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	1.451064
B1	F4	1.417344
B1	F2	1.402694
B1	F3	1.420765
O5	H6	0.983479
H7	O18	0.966560
H8	O16	0.982550
H9	O20	0.971919
O10	H11	0.973526
O10	H14	0.963109
O12	H15	0.980717
O12	H13	0.959119
O16	H17	0.983556
O18	H19	0.960966
O20	H21	0.975515
O22	H23	0.977184
O22	H24	0.959527
O25	H27	0.962372
O25	H26	0.983937
O28	H30	0.973918
O28	H29	0.969919

Total SCF energy

	Value	Units
Total Energy	-1010.04961108	Eh
Nuclear Repulsion	1064.37022252	Eh
Electronic Energy	-2074.41983360	Eh
One Electron Energy	-3537.66322090	Eh
Two Electron Energy	1463.24338730	Eh
Potential Energy	-2014.04830096	Eh
Kinetic Energy	1003.99868989	Eh
Virial Ratio	2.00602682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.05176	-10.22519	-0.17344
y	8.03932	-8.66597	-0.62664
z	-10.54261	11.25203	0.70942
μ [Debye]			2.44599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04961108	Eh
Dispersion correction	-0.0132692	Eh
Final Single Point Energy	-1009.95388318	Eh
Nuclear Repulsion	1064.37022252	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.826221	-0.838643	0.968571
F	-1.985812	-0.778565	0.182413
F	-0.915917	0.153549	1.982116
F	-0.775599	-2.101902	1.610024
O	0.327302	-0.641410	0.112890
H	1.180538	-0.697953	0.599891
H	0.479600	-2.018377	3.138544
H	0.547054	0.977298	-0.564103
H	-0.158743	0.832198	-3.829910
O	1.365042	2.225788	1.845141
H	1.226867	2.361768	0.891696
O	1.645761	1.363568	-3.361974
H	2.042548	0.505334	-3.198043
H	0.544930	1.796723	2.108221
H	1.377108	1.674751	-2.470092
O	0.627492	1.906222	-0.872799
H	-0.305346	2.123248	-1.097593
O	1.020846	-1.558427	3.794973
H	0.512927	-0.757802	3.943312
O	-1.040370	0.430181	-3.754045
H	-0.858279	-0.421950	-3.314934
O	-0.378078	-1.873115	-2.264973
H	0.026197	-1.482619	-1.465044
H	-1.224722	-2.179679	-1.932196
O	-2.000544	1.867343	-1.623656
H	-1.765854	1.386072	-2.449318
H	-2.250171	1.172633	-1.005875
O	2.581156	-0.369149	1.648894
H	2.266733	-0.806695	2.455203
H	2.360640	0.571521	1.774929

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	1.449726
B1	F4	1.417691
B1	F2	1.402250
B1	F3	1.421184
O5	H6	0.984062
H7	O18	0.967161
H8	O16	0.982173
H9	O20	0.971926
O10	H11	0.972954
O10	H14	0.962233
O12	H15	0.982071
O12	H13	0.959624
O16	H17	0.983778
O18	H19	0.959680
O20	H21	0.975758
O22	H23	0.977656
O22	H24	0.959963
O25	H27	0.962595
O25	H26	0.984083
O28	H30	0.974357
O28	H29	0.969764

Total SCF energy

	Value	Units
Total Energy	-1010.04961796	Eh
Nuclear Repulsion	1064.20806986	Eh
Electronic Energy	-2074.25768782	Eh
One Electron Energy	-3537.36157632	Eh
Two Electron Energy	1463.10388850	Eh
Potential Energy	-2014.04515152	Eh
Kinetic Energy	1003.99553357	Eh
Virial Ratio	2.00602999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.07319	-10.23072	-0.15753
y	8.05484	-8.67627	-0.62143
z	-10.53951	11.25440	0.71489
μ [Debye]			2.44074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04961796	Eh
Dispersion correction	-0.01326091	Eh
Final Single Point Energy	-1009.95387861	Eh
Nuclear Repulsion	1064.20806986	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.826827	-0.838544	0.970047
F	-1.985945	-0.777920	0.183038
F	-0.916792	0.154157	1.983215
F	-0.777949	-2.101507	1.612529
O	0.327515	-0.642760	0.115679
H	1.180511	-0.699734	0.603109
H	0.477026	-2.015871	3.140131
H	0.549552	0.975261	-0.565918
H	-0.158177	0.833122	-3.830731
O	1.366651	2.223318	1.843210
H	1.228108	2.359861	0.889911
O	1.644172	1.373366	-3.368450
H	2.046037	0.517064	-3.207311
H	0.546514	1.794299	2.106710
H	1.372780	1.680264	-2.475832
O	0.628794	1.903522	-0.876681
H	-0.305503	2.120685	-1.096037
O	1.018499	-1.559304	3.798614
H	0.514491	-0.756132	3.947061
O	-1.038714	0.428599	-3.755045
H	-0.855609	-0.422441	-3.314146
O	-0.378252	-1.872790	-2.262185
H	0.025474	-1.481878	-1.462074
H	-1.225958	-2.177440	-1.930272
O	-1.998490	1.864624	-1.624518
H	-1.767218	1.382166	-2.450355
H	-2.248929	1.171184	-1.005621
O	2.581244	-0.371814	1.651278
H	2.264577	-0.810055	2.456341
H	2.359556	0.568604	1.776522

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	1.449407
B1	F4	1.417832
B1	F2	1.402360
B1	F3	1.421288
O5	H6	0.984092
H7	O18	0.967081
H8	O16	0.982101
H9	O20	0.971963
O10	H11	0.972943
O10	H14	0.962348
O12	H15	0.982144
O12	H13	0.959539
O16	H17	0.983965
O18	H19	0.959763
O20	H21	0.975801
O22	H23	0.977745
O22	H24	0.959991
O25	H27	0.962607
O25	H26	0.984002
O28	H30	0.974278
O28	H29	0.969773

Total SCF energy

	Value	Units
Total Energy	-1010.04965576	Eh
Nuclear Repulsion	1064.09337082	Eh
Electronic Energy	-2074.14302658	Eh
One Electron Energy	-3537.12431213	Eh
Two Electron Energy	1462.98128554	Eh
Potential Energy	-2014.04527406	Eh
Kinetic Energy	1003.99561830	Eh
Virial Ratio	2.00602994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.07925	-10.23812	-0.15887
y	8.05732	-8.67106	-0.61375
z	-10.55045	11.26746	0.71700
μ [Debye]			2.43273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04965576	Eh
Dispersion correction	-0.01325955	Eh
Final Single Point Energy	-1009.95388666	Eh
Nuclear Repulsion	1064.09337082	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.828074	-0.837466	0.975234
F	-1.987013	-0.774777	0.187375
F	-0.915903	0.156555	1.987399
F	-0.783457	-2.099201	1.621001
O	0.327704	-0.646212	0.122134
H	1.179929	-0.705530	0.609932
H	0.466865	-2.012018	3.147860
H	0.555905	0.969461	-0.571532
H	-0.158992	0.835303	-3.834226
O	1.369618	2.216870	1.839088
H	1.232072	2.356422	0.885876
O	1.637398	1.398131	-3.384240
H	2.055748	0.548375	-3.230890
H	0.548621	1.786979	2.100912
H	1.364031	1.694169	-2.488946
O	0.632349	1.897267	-0.883972
H	-0.303494	2.111754	-1.100498
O	1.013861	-1.560416	3.804729
H	0.515164	-0.753960	3.958480
O	-1.036706	0.425004	-3.754898
H	-0.848500	-0.424335	-3.312998
O	-0.378119	-1.871874	-2.256685
H	0.025952	-1.481235	-1.456592
H	-1.227645	-2.171681	-1.925724
O	-1.995894	1.857897	-1.624071
H	-1.766067	1.377435	-2.451215
H	-2.246483	1.163281	-1.006808
O	2.579523	-0.379544	1.655659
H	2.261254	-0.815632	2.461351
H	2.357629	0.560881	1.778357

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	1.449200
B1	F4	1.418091
B1	F2	1.402780
B1	F3	1.421362
O5	H6	0.983744
H7	O18	0.966761
H8	O16	0.981981
H9	O20	0.972121
O10	H11	0.973143
O10	H14	0.963013
O12	H15	0.981794
O12	H13	0.959489
O16	H17	0.984221
O18	H19	0.960578
O20	H21	0.975743
O22	H23	0.977763
O22	H24	0.959747
O25	H27	0.962445
O25	H26	0.983784
O28	H30	0.974008
O28	H29	0.969849

Total SCF energy

	Value	Units
Total Energy	-1010.04980734	Eh
Nuclear Repulsion	1063.93295966	Eh
Electronic Energy	-2073.98276699	Eh
One Electron Energy	-3536.80590217	Eh
Two Electron Energy	1462.82313517	Eh
Potential Energy	-2014.04504232	Eh
Kinetic Energy	1003.99523499	Eh
Virial Ratio	2.00603048

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.10131	-10.24942	-0.14811
y	8.04936	-8.65383	-0.60447
z	-10.60332	11.31460	0.71127
μ [Debye]			2.40229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04980734	Eh
Dispersion correction	-0.01325658	Eh
Final Single Point Energy	-1009.95390577	Eh
Nuclear Repulsion	1063.93295966	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.828988	-0.836945	0.980763
F	-1.988043	-0.773697	0.192977
F	-0.914910	0.158722	1.991366
F	-0.786703	-2.097807	1.628920
O	0.326847	-0.649292	0.126821
H	1.178901	-0.711226	0.614248
H	0.461408	-2.008411	3.153266
H	0.561164	0.964716	-0.577398
H	-0.160876	0.836750	-3.836659
O	1.371819	2.211941	1.835841
H	1.237938	2.350329	0.881910
O	1.629073	1.420858	-3.398794
H	2.066291	0.578182	-3.257165
H	0.549571	1.782744	2.095371
H	1.362358	1.704209	-2.497361
O	0.634377	1.892862	-0.889295
H	-0.302634	2.104844	-1.103126
O	1.007309	-1.561140	3.813819
H	0.512514	-0.752126	3.965876
O	-1.035887	0.420800	-3.757800
H	-0.845374	-0.424392	-3.308929
O	-0.377522	-1.872062	-2.252634
H	0.026070	-1.481333	-1.452369
H	-1.229348	-2.167357	-1.923527
O	-1.994796	1.852691	-1.625006
H	-1.763919	1.371910	-2.451662
H	-2.244354	1.158087	-1.007308
O	2.578900	-0.387038	1.661527
H	2.256666	-0.819445	2.467740
H	2.359549	0.554528	1.780569

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	1.449271
B1	F4	1.418333
B1	F2	1.402860
B1	F3	1.421286
O5	H6	0.983574
H7	O18	0.966638
H8	O16	0.981883
H9	O20	0.972048
O10	H11	0.973170
O10	H14	0.963150
O12	H15	0.981838
O12	H13	0.959855
O16	H17	0.984200
O18	H19	0.960441
O20	H21	0.975771
O22	H23	0.977742
O22	H24	0.959749
O25	H27	0.962447
O25	H26	0.983776
O28	H30	0.974080
O28	H29	0.969943

Total SCF energy

	Value	Units
Total Energy	-1010.04983607	Eh
Nuclear Repulsion	1063.52209066	Eh
Electronic Energy	-2073.57192673	Eh
One Electron Energy	-3535.96967491	Eh
Two Electron Energy	1462.39774818	Eh
Potential Energy	-2014.04435573	Eh
Kinetic Energy	1003.99451966	Eh
Virial Ratio	2.00603122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.12959	-10.25564	-0.12605
y	8.04806	-8.64199	-0.59393
z	-10.65992	11.35894	0.69902
μ [Debye]			2.35344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04983607	Eh
Dispersion correction	-0.01324827	Eh
Final Single Point Energy	-1009.95391435	Eh
Nuclear Repulsion	1063.52209066	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.829139	-0.837761	0.982937
F	-1.988448	-0.775287	0.195939
F	-0.914429	0.158431	1.992780
F	-0.785510	-2.098419	1.631424
O	0.326078	-0.650407	0.127671
H	1.178142	-0.714041	0.614631
H	0.458378	-2.009467	3.157915
H	0.561485	0.962629	-0.579672
H	-0.161827	0.837529	-3.838620
O	1.373939	2.210731	1.833854
H	1.238943	2.348976	0.880211
O	1.627827	1.429463	-3.405218
H	2.068627	0.589321	-3.267246
H	0.551058	1.784383	2.094841
H	1.360384	1.708272	-2.502743
O	0.636400	1.890854	-0.890251
H	-0.299939	2.104933	-1.104077
O	1.004720	-1.558844	3.816060
H	0.506948	-0.752090	3.967642
O	-1.035887	0.420149	-3.757691
H	-0.843387	-0.425479	-3.310629
O	-0.378530	-1.871505	-2.251693
H	0.025197	-1.484460	-1.449681
H	-1.230376	-2.168430	-1.924273
O	-1.993606	1.851619	-1.623877
H	-1.764328	1.371710	-2.451659
H	-2.244906	1.156573	-1.007281
O	2.580108	-0.389573	1.665311
H	2.257149	-0.820445	2.471981
H	2.362375	0.552532	1.783353

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	1.449520
B1	F4	1.418343
B1	F2	1.402593
B1	F3	1.421076
O5	H6	0.983459
H7	O18	0.966802
H8	O16	0.981669
H9	O20	0.971976
O10	H11	0.973021
O10	H14	0.962819
O12	H15	0.981693
O12	H13	0.958738
O16	H17	0.984013
O18	H19	0.960003
O20	H21	0.975709
O22	H23	0.977764
O22	H24	0.959693
O25	H27	0.962513
O25	H26	0.983923
O28	H30	0.974117
O28	H29	0.969881

Total SCF energy

	Value	Units
Total Energy	-1010.04978516	Eh
Nuclear Repulsion	1063.29308770	Eh
Electronic Energy	-2073.34287286	Eh
One Electron Energy	-3535.52681812	Eh
Two Electron Energy	1462.18394526	Eh
Potential Energy	-2014.04734973	Eh
Kinetic Energy	1003.99756457	Eh
Virial Ratio	2.00602812

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.12473	-10.25537	-0.13064
y	8.05198	-8.64899	-0.59701
z	-10.68387	11.37527	0.69140
μ [Debye]			2.34551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04978516	Eh
Dispersion correction	-0.01323783	Eh
Final Single Point Energy	-1009.95391858	Eh
Nuclear Repulsion	1063.2930877	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF40_orca
B	-0.829139	-0.837761	0.982937
F	-1.988448	-0.775287	0.195939
F	-0.914429	0.158431	1.992780
F	-0.785510	-2.098419	1.631424
O	0.326078	-0.650407	0.127671
H	1.178142	-0.714041	0.614631
H	0.458378	-2.009467	3.157915
H	0.561485	0.962629	-0.579672
H	-0.161827	0.837529	-3.838620
O	1.373939	2.210731	1.833854
H	1.238943	2.348976	0.880211
O	1.627827	1.429463	-3.405218
H	2.068627	0.589321	-3.267246
H	0.551058	1.784383	2.094841
H	1.360384	1.708272	-2.502743
O	0.636400	1.890854	-0.890251
H	-0.299939	2.104933	-1.104077
O	1.004720	-1.558844	3.816060
H	0.506948	-0.752090	3.967642
O	-1.035887	0.420149	-3.757691
H	-0.843387	-0.425479	-3.310629
O	-0.378530	-1.871505	-2.251693
H	0.025197	-1.484460	-1.449681
H	-1.230376	-2.168430	-1.924273
O	-1.993606	1.851619	-1.623877
H	-1.764328	1.371710	-2.451659
H	-2.244906	1.156573	-1.007281
O	2.580108	-0.389573	1.665311
H	2.257149	-0.820445	2.471981
H	2.362375	0.552532	1.783353

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	1.449520
B1	F4	1.418343
B1	F2	1.402593
B1	F3	1.421076
O5	H6	0.983459
H7	O18	0.966802
H8	O16	0.981669
H9	O20	0.971976
O10	H11	0.973021
O10	H14	0.962819
O12	H15	0.981693
O12	H13	0.958738
O16	H17	0.984013
O18	H19	0.960003
O20	H21	0.975709
O22	H23	0.977764
O22	H24	0.959693
O25	H27	0.962513
O25	H26	0.983923
O28	H30	0.974117
O28	H29	0.969881

Total SCF energy

	Value	Units
Total Energy	-1010.04979060	Eh
Nuclear Repulsion	1063.29308770	Eh
Electronic Energy	-2073.34287830	Eh
One Electron Energy	-3535.52711407	Eh
Two Electron Energy	1462.18423577	Eh
Potential Energy	-2014.04770564	Eh
Kinetic Energy	1003.99791504	Eh
Virial Ratio	2.00602778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.12473	-10.25539	-0.13066
y	8.05198	-8.64900	-0.59702
z	-10.68387	11.37526	0.69139
μ [Debye]			2.34552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0497906	Eh
Dispersion correction	-0.01323783	Eh
Final Single Point Energy	-1009.95392402	Eh
Nuclear Repulsion	1063.2930877	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497908
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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 )
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

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