/9H2O/9Agua-BF3/acidity/gas CONF11

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.155605	-1.274036	-0.654072
F	-2.052969	-2.326929	-0.735726
F	-1.664569	-0.185893	-1.421643
F	-1.068016	-0.811540	0.689172
O	0.175545	-1.650934	-1.078573
H	0.133873	-2.362427	-1.718517
H	3.069720	-0.456189	0.759045
H	1.744084	1.035226	1.273502
H	1.816538	-1.975344	1.905297
O	-2.868524	1.740872	0.472947
H	-2.597907	1.145588	1.176116
O	2.114615	0.400823	-1.985100
H	1.513577	1.158306	-2.129669
H	-2.688750	1.215914	-0.316454
H	1.509329	-0.325508	-1.776643
O	0.835628	1.208091	1.645143
H	0.259203	0.639836	1.122567
O	3.137974	0.492916	0.553658
H	2.906539	0.545693	-0.399138
O	2.287220	-2.177386	1.080266
H	1.601928	-2.125962	0.400402
O	0.621829	-1.194797	3.247869
H	-0.180997	-1.438146	2.777122
H	0.773384	-0.279183	2.959017
O	0.053185	2.250025	-2.247797
H	-0.055975	2.738797	-1.405683
H	-0.599324	1.545853	-2.198355
O	-0.431248	3.345160	0.245622
H	0.116262	2.777742	0.814799
H	-1.328691	3.002348	0.372207

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	1.447140
B1	F4	1.423334
B1	F3	1.425575
B1	F2	1.385826
O5	H6	0.957856
H7	O18	0.973469
H8	O16	0.996640
H9	O20	0.971102
O10	H14	0.964911
O10	H11	0.960231
O12	H13	0.977715
O12	H15	0.968185
O16	H17	0.963465
O18	H19	0.981920
O20	H21	0.966687
O22	H24	0.971984
O22	H23	0.961952
O25	H26	0.979781
O25	H27	0.961286
O28	H30	0.968993
O28	H29	0.972467

Total SCF energy

	Value	Units
Total Energy	-1010.04733934	Eh
Nuclear Repulsion	1068.94866701	Eh
Electronic Energy	-2078.99600636	Eh
One Electron Energy	-3546.35484896	Eh
Two Electron Energy	1467.35884260	Eh
Potential Energy	-2014.07604855	Eh
Kinetic Energy	1004.02870920	Eh
Virial Ratio	2.00599448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.92336	-14.16826	-1.24490
y	10.49517	-11.55144	-1.05627
z	5.29611	-5.41980	-0.12369
μ [Debye]			4.16170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04733934	Eh
Dispersion correction	-0.0130928	Eh
Final Single Point Energy	-1009.9539118	Eh
Nuclear Repulsion	1068.94866701	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.154981	-1.273370	-0.654972
F	-2.058683	-2.321012	-0.740575
F	-1.655433	-0.182103	-1.423950
F	-1.070980	-0.811701	0.688546
O	0.174765	-1.655957	-1.078447
H	0.131408	-2.364070	-1.722410
H	3.069266	-0.455577	0.758362
H	1.742308	1.038182	1.270665
H	1.817322	-1.972806	1.904404
O	-2.872478	1.740262	0.473501
H	-2.599150	1.147817	1.177746
O	2.113760	0.398750	-1.985415
H	1.513052	1.156989	-2.127868
H	-2.688845	1.216631	-0.315092
H	1.509280	-0.327254	-1.776499
O	0.835143	1.204831	1.649803
H	0.257381	0.641196	1.122670
O	3.139027	0.494329	0.554711
H	2.903985	0.548722	-0.397324
O	2.286050	-2.177387	1.079050
H	1.601010	-2.123995	0.399572
O	0.625936	-1.196178	3.248885
H	-0.177754	-1.433808	2.778668
H	0.780743	-0.279393	2.965630
O	0.054379	2.250268	-2.249209
H	-0.052907	2.732197	-1.402397
H	-0.597128	1.544890	-2.202555
O	-0.433386	3.343678	0.246149
H	0.114789	2.777695	0.816786
H	-1.330000	2.997098	0.368977

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	1.447041
B1	F4	1.423108
B1	F3	1.425708
B1	F2	1.386203
O5	H6	0.958119
H7	O18	0.973993
H8	O16	0.997229
H9	O20	0.970963
O10	H14	0.964256
O10	H11	0.960031
O12	H13	0.977788
O12	H15	0.967535
O16	H17	0.964035
O18	H19	0.982127
O20	H21	0.966344
O22	H24	0.971953
O22	H23	0.960984
O25	H26	0.980233
O25	H27	0.961351
O28	H30	0.969083
O28	H29	0.972861

Total SCF energy

	Value	Units
Total Energy	-1010.04732499	Eh
Nuclear Repulsion	1068.82424250	Eh
Electronic Energy	-2078.87156748	Eh
One Electron Energy	-3546.08909393	Eh
Two Electron Energy	1467.21752645	Eh
Potential Energy	-2014.07441229	Eh
Kinetic Energy	1004.02708730	Eh
Virial Ratio	2.00599609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.92596	-14.16768	-1.24172
y	10.48773	-11.53165	-1.04392
z	5.31162	-5.43312	-0.12150
μ [Debye]			4.13494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04732499	Eh
Dispersion correction	-0.01309239	Eh
Final Single Point Energy	-1009.95395562	Eh
Nuclear Repulsion	1068.8242425	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.154331	-1.271386	-0.660725
F	-2.076656	-2.303401	-0.757976
F	-1.628368	-0.170201	-1.434191
F	-1.078958	-0.812713	0.683501
O	0.171941	-1.672102	-1.076916
H	0.124277	-2.370517	-1.731957
H	3.069966	-0.449801	0.759203
H	1.741939	1.034182	1.284434
H	1.816692	-1.969105	1.901962
O	-2.876438	1.741426	0.474673
H	-2.606786	1.152569	1.182806
O	2.110739	0.392560	-1.983490
H	1.510393	1.150285	-2.130290
H	-2.694181	1.215799	-0.311343
H	1.508226	-0.334193	-1.777262
O	0.831767	1.204720	1.656870
H	0.257230	0.637605	1.128162
O	3.138654	0.501250	0.555438
H	2.901869	0.552164	-0.396456
O	2.284014	-2.170486	1.075268
H	1.598410	-2.123297	0.396766
O	0.640064	-1.195229	3.254838
H	-0.164726	-1.425031	2.786108
H	0.800751	-0.277788	2.977461
O	0.062005	2.248399	-2.250515
H	-0.053675	2.723527	-1.400113
H	-0.591459	1.543796	-2.214775
O	-0.438987	3.337106	0.244603
H	0.108602	2.781283	0.826510
H	-1.335045	2.987527	0.364881

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	1.446646
B1	F4	1.422324
B1	F3	1.426734
B1	F2	1.387514
O5	H6	0.958715
H7	O18	0.975057
H8	O16	0.998101
H9	O20	0.970756
O10	H14	0.962976
O10	H11	0.959644
O12	H13	0.977810
O12	H15	0.966293
O16	H17	0.965010
O18	H19	0.982223
O20	H21	0.965735
O22	H24	0.971831
O22	H23	0.959272
O25	H26	0.980975
O25	H27	0.961643
O28	H30	0.969326
O28	H29	0.973349

Total SCF energy

	Value	Units
Total Energy	-1010.04720374	Eh
Nuclear Repulsion	1068.68643433	Eh
Electronic Energy	-2078.73363807	Eh
One Electron Energy	-3545.85000767	Eh
Two Electron Energy	1467.11636960	Eh
Potential Energy	-2014.07259381	Eh
Kinetic Energy	1004.02539007	Eh
Virial Ratio	2.00599767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.92040	-14.16966	-1.24926
y	10.42816	-11.47252	-1.04436
z	5.39720	-5.49798	-0.10079
μ [Debye]			4.14672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04720374	Eh
Dispersion correction	-0.01308192	Eh
Final Single Point Energy	-1009.95392257	Eh
Nuclear Repulsion	1068.68643433	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.155772	-1.272200	-0.665168
F	-2.082116	-2.300610	-0.764769
F	-1.623428	-0.169178	-1.440423
F	-1.080213	-0.814505	0.679060
O	0.170073	-1.678915	-1.076030
H	0.121746	-2.375055	-1.733040
H	3.069617	-0.448473	0.759229
H	1.740953	1.039246	1.280571
H	1.816828	-1.969012	1.901362
O	-2.877273	1.742238	0.475430
H	-2.609191	1.153343	1.184211
O	2.109620	0.391087	-1.982720
H	1.508907	1.148835	-2.128635
H	-2.694313	1.216447	-0.310751
H	1.507737	-0.336354	-1.775703
O	0.833629	1.204634	1.661325
H	0.257134	0.638366	1.134381
O	3.137589	0.502423	0.555903
H	2.901965	0.552479	-0.396276
O	2.284481	-2.167590	1.074090
H	1.597962	-2.124775	0.395807
O	0.646273	-1.193436	3.257439
H	-0.160735	-1.425262	2.792326
H	0.802566	-0.275618	2.979436
O	0.064935	2.249635	-2.250582
H	-0.051721	2.725585	-1.400960
H	-0.589007	1.545543	-2.215142
O	-0.440763	3.335040	0.244949
H	0.107369	2.778682	0.825092
H	-1.336915	2.986353	0.367078

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	1.446406
B1	F4	1.422021
B1	F3	1.427018
B1	F2	1.387682
O5	H6	0.958441
H7	O18	0.974764
H8	O16	0.997779
H9	O20	0.970830
O10	H14	0.963333
O10	H11	0.959706
O12	H13	0.977921
O12	H15	0.966587
O16	H17	0.964715
O18	H19	0.982176
O20	H21	0.966028
O22	H24	0.971650
O22	H23	0.959862
O25	H26	0.980813
O25	H27	0.961583
O28	H30	0.969323
O28	H29	0.972907

Total SCF energy

	Value	Units
Total Energy	-1010.04711168	Eh
Nuclear Repulsion	1068.41867910	Eh
Electronic Energy	-2078.46579079	Eh
One Electron Energy	-3545.32247006	Eh
Two Electron Energy	1466.85667927	Eh
Potential Energy	-2014.07207205	Eh
Kinetic Energy	1004.02496037	Eh
Virial Ratio	2.00599801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.92029	-14.17735	-1.25706
y	10.42863	-11.46979	-1.04116
z	5.44115	-5.53802	-0.09687
μ [Debye]			4.15612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04711168	Eh
Dispersion correction	-0.01307242	Eh
Final Single Point Energy	-1009.95393585	Eh
Nuclear Repulsion	1068.4186791	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.159316	-1.276264	-0.672633
F	-2.089248	-2.301033	-0.774269
F	-1.621621	-0.173502	-1.451389
F	-1.081895	-0.817899	0.670991
O	0.166243	-1.690673	-1.075490
H	0.117430	-2.384230	-1.734277
H	3.064879	-0.446195	0.758649
H	1.741883	1.041356	1.283115
H	1.821862	-1.962688	1.900677
O	-2.878992	1.743069	0.477224
H	-2.611817	1.152458	1.185169
O	2.107243	0.388926	-1.982543
H	1.506324	1.147773	-2.123963
H	-2.691063	1.220016	-0.310723
H	1.505766	-0.339002	-1.772619
O	0.835757	1.206223	1.665306
H	0.258824	0.639630	1.140579
O	3.134971	0.503949	0.555429
H	2.898734	0.554170	-0.396481
O	2.286140	-2.166995	1.072665
H	1.597415	-2.125182	0.395751
O	0.654044	-1.189685	3.263094
H	-0.156815	-1.425929	2.804070
H	0.806465	-0.273335	2.977763
O	0.069350	2.255139	-2.250892
H	-0.044709	2.731474	-1.401677
H	-0.584654	1.551493	-2.213574
O	-0.443076	3.334963	0.246757
H	0.106646	2.775488	0.821033
H	-1.338818	2.985425	0.369729

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	1.446076
B1	F4	1.421766
B1	F3	1.426980
B1	F2	1.387536
O5	H6	0.957812
H7	O18	0.974159
H8	O16	0.997154
H9	O20	0.971030
O10	H14	0.964242
O10	H11	0.959891
O12	H13	0.978239
O12	H15	0.967327
O16	H17	0.963959
O18	H19	0.982071
O20	H21	0.966594
O22	H24	0.971773
O22	H23	0.961253
O25	H26	0.980342
O25	H27	0.961370
O28	H30	0.969357
O28	H29	0.972111

Total SCF energy

	Value	Units
Total Energy	-1010.04680515	Eh
Nuclear Repulsion	1067.64227550	Eh
Electronic Energy	-2077.68908065	Eh
One Electron Energy	-3543.75009945	Eh
Two Electron Energy	1466.06101880	Eh
Potential Energy	-2014.07305236	Eh
Kinetic Energy	1004.02624721	Eh
Virial Ratio	2.00599641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94275	-14.19831	-1.25556
y	10.46125	-11.49137	-1.03012
z	5.51863	-5.60740	-0.08876
μ [Debye]			4.13420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04680515	Eh
Dispersion correction	-0.01305398	Eh
Final Single Point Energy	-1009.95393105	Eh
Nuclear Repulsion	1067.6422755	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.160141	-1.279173	-0.673676
F	-2.090280	-2.303571	-0.775134
F	-1.622753	-0.178159	-1.453992
F	-1.082588	-0.817907	0.669261
O	0.165449	-1.694435	-1.075727
H	0.116711	-2.387431	-1.735278
H	3.066311	-0.446212	0.757754
H	1.740965	1.042192	1.282224
H	1.822278	-1.965470	1.901081
O	-2.875256	1.743451	0.476407
H	-2.612819	1.149399	1.183335
O	2.106046	0.388157	-1.979618
H	1.506033	1.146657	-2.126659
H	-2.691077	1.220031	-0.311992
H	1.503378	-0.340074	-1.774410
O	0.834501	1.203798	1.665518
H	0.257920	0.640106	1.137293
O	3.133321	0.504521	0.556002
H	2.897810	0.555479	-0.396052
O	2.287335	-2.163861	1.072206
H	1.596945	-2.127518	0.396571
O	0.657503	-1.187472	3.263580
H	-0.155407	-1.426113	2.809643
H	0.804673	-0.269695	2.978921
O	0.072599	2.257074	-2.248841
H	-0.046239	2.736646	-1.402369
H	-0.584810	1.556305	-2.214540
O	-0.440469	3.336114	0.248767
H	0.107073	2.777654	0.826384
H	-1.337059	2.988439	0.370781

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	1.446125
B1	F4	1.422062
B1	F3	1.426581
B1	F2	1.387387
O5	H6	0.957928
H7	O18	0.974211
H8	O16	0.997350
H9	O20	0.970912
O10	H14	0.964087
O10	H11	0.959957
O12	H13	0.978243
O12	H15	0.967285
O16	H17	0.963958
O18	H19	0.982074
O20	H21	0.966665
O22	H24	0.972113
O22	H23	0.961161
O25	H26	0.980116
O25	H27	0.961478
O28	H30	0.969350
O28	H29	0.972276

Total SCF energy

	Value	Units
Total Energy	-1010.04675835	Eh
Nuclear Repulsion	1067.58753702	Eh
Electronic Energy	-2077.63429538	Eh
One Electron Energy	-3543.68452503	Eh
Two Electron Energy	1466.05022966	Eh
Potential Energy	-2014.07202743	Eh
Kinetic Energy	1004.02526908	Eh
Virial Ratio	2.00599735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.93643	-14.20409	-1.26766
y	10.48402	-11.50874	-1.02472
z	5.52399	-5.62080	-0.09681
μ [Debye]			4.15052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04675835	Eh
Dispersion correction	-0.01304635	Eh
Final Single Point Energy	-1009.95393376	Eh
Nuclear Repulsion	1067.58753702	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.160168	-1.280197	-0.673176
F	-2.089530	-2.305487	-0.773311
F	-1.623729	-0.179852	-1.453635
F	-1.082903	-0.817551	0.669541
O	0.165678	-1.694406	-1.076066
H	0.117181	-2.387618	-1.735711
H	3.066234	-0.446151	0.758874
H	1.740471	1.040136	1.282191
H	1.821782	-1.964828	1.901498
O	-2.873640	1.742205	0.474296
H	-2.610379	1.147894	1.180656
O	2.104749	0.388800	-1.980742
H	1.504947	1.147913	-2.124678
H	-2.690534	1.218781	-0.314003
H	1.502594	-0.339236	-1.774200
O	0.833156	1.203579	1.663425
H	0.256956	0.639286	1.135053
O	3.132853	0.504453	0.555177
H	2.896975	0.553426	-0.396976
O	2.287423	-2.164553	1.073344
H	1.597919	-2.127241	0.397169
O	0.655799	-1.185280	3.264951
H	-0.154872	-1.426510	2.809653
H	0.804755	-0.269242	2.975283
O	0.070414	2.258619	-2.248792
H	-0.043564	2.735476	-1.399966
H	-0.586471	1.557450	-2.213124
O	-0.439388	3.338436	0.250008
H	0.108798	2.780496	0.827927
H	-1.335555	2.990123	0.372748

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	1.446291
B1	F4	1.422287
B1	F3	1.426452
B1	F2	1.387429
O5	H6	0.958137
H7	O18	0.974463
H8	O16	0.997634
H9	O20	0.970850
O10	H14	0.963803
O10	H11	0.959925
O12	H13	0.978127
O12	H15	0.967102
O16	H17	0.964163
O18	H19	0.982157
O20	H21	0.966447
O22	H24	0.972225
O22	H23	0.960560
O25	H26	0.980250
O25	H27	0.961461
O28	H30	0.969279
O28	H29	0.972520

Total SCF energy

	Value	Units
Total Energy	-1010.04676433	Eh
Nuclear Repulsion	1067.58291285	Eh
Electronic Energy	-2077.62967718	Eh
One Electron Energy	-3543.66175856	Eh
Two Electron Energy	1466.03208138	Eh
Potential Energy	-2014.07206189	Eh
Kinetic Energy	1004.02529756	Eh
Virial Ratio	2.00599733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94498	-14.20318	-1.25820
y	10.48771	-11.51788	-1.03018
z	5.52053	-5.61751	-0.09697
μ [Debye]			4.14066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04676433	Eh
Dispersion correction	-0.01304926	Eh
Final Single Point Energy	-1009.95394675	Eh
Nuclear Repulsion	1067.58291285	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.160678	-1.282079	-0.674554
F	-2.090793	-2.306973	-0.773461
F	-1.622731	-0.182106	-1.456425
F	-1.083197	-0.818405	0.667868
O	0.165231	-1.697949	-1.075934
H	0.116638	-2.390240	-1.736535
H	3.064157	-0.445852	0.758923
H	1.740000	1.037783	1.281808
H	1.824456	-1.961210	1.901816
O	-2.872979	1.740437	0.472665
H	-2.607134	1.145344	1.177349
O	2.102700	0.388064	-1.980481
H	1.503297	1.147551	-2.123797
H	-2.687379	1.219861	-0.317010
H	1.500686	-0.340043	-1.773916
O	0.832737	1.202649	1.662910
H	0.255711	0.639457	1.134136
O	3.132245	0.504558	0.554623
H	2.894712	0.553390	-0.397195
O	2.288092	-2.165991	1.073773
H	1.598340	-2.127128	0.398024
O	0.657697	-1.182774	3.264597
H	-0.155610	-1.425455	2.814603
H	0.804254	-0.266998	2.972513
O	0.070731	2.260621	-2.245847
H	-0.044237	2.737949	-1.397386
H	-0.587592	1.560721	-2.211635
O	-0.437935	3.341831	0.253941
H	0.110153	2.780937	0.828839
H	-1.333619	2.990959	0.373157

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	1.446405
B1	F4	1.422355
B1	F3	1.426449
B1	F2	1.387553
O5	H6	0.958135
H7	O18	0.974502
H8	O16	0.997770
H9	O20	0.970850
O10	H14	0.963864
O10	H11	0.959890
O12	H13	0.978082
O12	H15	0.967073
O16	H17	0.964233
O18	H19	0.982224
O20	H21	0.966388
O22	H24	0.972336
O22	H23	0.960654
O25	H26	0.980278
O25	H27	0.961467
O28	H30	0.969316
O28	H29	0.972374

Total SCF energy

	Value	Units
Total Energy	-1010.04672813	Eh
Nuclear Repulsion	1067.49755529	Eh
Electronic Energy	-2077.54428342	Eh
One Electron Energy	-3543.48006422	Eh
Two Electron Energy	1465.93578080	Eh
Potential Energy	-2014.07157923	Eh
Kinetic Energy	1004.02485110	Eh
Virial Ratio	2.00599774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94514	-14.20393	-1.25878
y	10.50570	-11.53005	-1.02435
z	5.52861	-5.63115	-0.10254
μ [Debye]			4.13334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04672813	Eh
Dispersion correction	-0.01305001	Eh
Final Single Point Energy	-1009.95394822	Eh
Nuclear Repulsion	1067.49755529	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF11_orca
B	-1.160678	-1.282079	-0.674554
F	-2.090793	-2.306973	-0.773461
F	-1.622731	-0.182106	-1.456425
F	-1.083197	-0.818405	0.667868
O	0.165231	-1.697949	-1.075934
H	0.116638	-2.390240	-1.736535
H	3.064157	-0.445852	0.758923
H	1.740000	1.037783	1.281808
H	1.824456	-1.961210	1.901816
O	-2.872979	1.740437	0.472665
H	-2.607134	1.145344	1.177349
O	2.102700	0.388064	-1.980481
H	1.503297	1.147551	-2.123797
H	-2.687379	1.219861	-0.317010
H	1.500686	-0.340043	-1.773916
O	0.832737	1.202649	1.662910
H	0.255711	0.639457	1.134136
O	3.132245	0.504558	0.554623
H	2.894712	0.553390	-0.397195
O	2.288092	-2.165991	1.073773
H	1.598340	-2.127128	0.398024
O	0.657697	-1.182774	3.264597
H	-0.155610	-1.425455	2.814603
H	0.804254	-0.266998	2.972513
O	0.070731	2.260621	-2.245847
H	-0.044237	2.737949	-1.397386
H	-0.587592	1.560721	-2.211635
O	-0.437935	3.341831	0.253941
H	0.110153	2.780937	0.828839
H	-1.333619	2.990959	0.373157

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	1.446405
B1	F4	1.422355
B1	F3	1.426449
B1	F2	1.387553
O5	H6	0.958135
H7	O18	0.974502
H8	O16	0.997770
H9	O20	0.970850
O10	H14	0.963864
O10	H11	0.959890
O12	H13	0.978082
O12	H15	0.967073
O16	H17	0.964233
O18	H19	0.982224
O20	H21	0.966388
O22	H24	0.972336
O22	H23	0.960654
O25	H26	0.980278
O25	H27	0.961467
O28	H30	0.969316
O28	H29	0.972374

Total SCF energy

	Value	Units
Total Energy	-1010.04671453	Eh
Nuclear Repulsion	1067.49755529	Eh
Electronic Energy	-2077.54426982	Eh
One Electron Energy	-3543.47953586	Eh
Two Electron Energy	1465.93526604	Eh
Potential Energy	-2014.07072242	Eh
Kinetic Energy	1004.02400789	Eh
Virial Ratio	2.00599857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94514	-14.20385	-1.25871
y	10.50570	-11.53005	-1.02435
z	5.52861	-5.63109	-0.10249
μ [Debye]			4.13318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04671453	Eh
Dispersion correction	-0.01305001	Eh
Final Single Point Energy	-1009.95393462	Eh
Nuclear Repulsion	1067.49755529	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497815
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 )

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