/9H2O/9Agua-BF3/water CONF77

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.999046	1.650872	-0.912440
F	0.065828	1.492078	0.111350
F	0.665686	2.745048	-1.697938
F	2.270592	1.784888	-0.373999
O	1.014621	0.436456	-1.807488
H	0.093479	0.084774	-2.087033
H	1.576406	-0.380555	-1.449709
H	0.429873	0.039272	2.809392
H	-0.020311	-2.777283	0.332549
H	-1.454038	-2.198984	-1.242428
O	2.316347	-1.503350	-0.985771
H	1.768563	-1.942724	-0.267157
O	-1.261063	-0.504156	-2.429949
H	-1.935501	0.006381	-1.905729
H	3.107113	-1.172237	-0.544662
H	-1.493200	-0.387090	-3.357928
O	0.823685	-2.650092	0.819025
H	0.598769	-1.988083	1.501557
O	-0.112255	-0.771752	2.659822
H	-0.236442	-1.166663	3.529244
O	-1.613363	-2.755388	-0.467435
H	-2.020200	-2.142355	0.173738
O	-2.957944	0.814201	-0.872618
H	-2.523092	1.660123	-0.726432
H	-2.815248	0.317981	-0.038678
O	-2.465498	-0.755334	1.313952
H	-3.163167	-0.931061	1.954276
H	-1.634369	-0.666367	1.834295
O	1.407676	1.420639	3.064376
H	0.791182	2.161079	3.056475
H	1.908503	1.524889	2.248499

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394366
B1	F4	1.387339
B1	O5	1.508695
B1	F3	1.387572
O5	H6	1.024855
O5	H7	1.054094
H8	O19	0.986932
H9	O17	0.982428
H10	O21	0.967256
O11	H12	1.004750
O11	H15	0.964118
O13	H16	0.963710
O13	H14	0.995149
O17	H18	0.977084
O19	H20	0.962949
O21	H22	0.975924
O23	H24	0.962315
O23	H25	0.980843
O26	H28	0.984605
O26	H27	0.963139
O29	H31	0.962991
O29	H30	0.963524

Solvation input


CPCM Dielectric	-0.08232906Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60284929	Eh
Nuclear Repulsion	1081.97628736	Eh
Electronic Energy	-2092.57913666	Eh
One Electron Energy	-3557.00736935	Eh
Two Electron Energy	1464.42823269	Eh
Potential Energy	-2014.92382460	Eh
Kinetic Energy	1004.32097530	Eh
Virial Ratio	2.00625485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05755	9.40171	-1.65584
y	-17.54901	17.59199	0.04298
z	9.19063	-6.72094	2.46969
μ [Debye]			7.55861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60284929	Eh
Dispersion correction	-0.01289757	Eh
Final Single Point Energy	-1010.51218875	Eh
CPCM Dielectric	-0.08232906	Eh
Nuclear Repulsion	1081.97628736	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.996907	1.650042	-0.908949
F	0.064339	1.489060	0.114611
F	0.658831	2.744639	-1.692282
F	2.270649	1.791539	-0.373506
O	1.014992	0.435971	-1.801629
H	0.094879	0.083257	-2.083561
H	1.577510	-0.379952	-1.442699
H	0.432792	0.039305	2.804336
H	-0.021344	-2.778560	0.329799
H	-1.456863	-2.199758	-1.243954
O	2.319659	-1.502072	-0.979086
H	1.770428	-1.945986	-0.264942
O	-1.260905	-0.504051	-2.427866
H	-1.934799	0.008316	-1.904846
H	3.106897	-1.169160	-0.533335
H	-1.491266	-0.386043	-3.356077
O	0.821759	-2.653444	0.817920
H	0.596818	-1.990027	1.498874
O	-0.111008	-0.770513	2.656386
H	-0.234732	-1.163730	3.526551
O	-1.614906	-2.757606	-0.469731
H	-2.023058	-2.145466	0.171447
O	-2.959416	0.815535	-0.872706
H	-2.525655	1.662174	-0.725323
H	-2.816768	0.318571	-0.039181
O	-2.466705	-0.758080	1.311848
H	-3.162652	-0.927885	1.954484
H	-1.635055	-0.667541	1.830031
O	1.413739	1.420840	3.056207
H	0.797267	2.160967	3.051229
H	1.909356	1.524869	2.236965

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394013
B1	F4	1.388935
B1	O5	1.507041
B1	F3	1.387822
O5	H6	1.024939
O5	H7	1.054034
H8	O19	0.986617
H9	O17	0.982211
H10	O21	0.967261
O11	H12	1.004349
O11	H15	0.963985
O13	H16	0.963622
O13	H14	0.995089
O17	H18	0.976944
O19	H20	0.962868
O21	H22	0.975916
O23	H24	0.962636
O23	H25	0.980860
O26	H28	0.984049
O26	H27	0.962371
O29	H31	0.963128
O29	H30	0.963250

Solvation input


CPCM Dielectric	-0.08232907Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60294763	Eh
Nuclear Repulsion	1082.21142579	Eh
Electronic Energy	-2092.81437342	Eh
One Electron Energy	-3557.46060099	Eh
Two Electron Energy	1464.64622757	Eh
Potential Energy	-2014.92736105	Eh
Kinetic Energy	1004.32441343	Eh
Virial Ratio	2.00625150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03751	9.37941	-1.65810
y	-17.54816	17.59312	0.04495
z	9.15974	-6.69930	2.46044
μ [Debye]			7.54237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60294763	Eh
Dispersion correction	-0.01290516	Eh
Final Single Point Energy	-1010.5122536	Eh
CPCM Dielectric	-0.08232907	Eh
Nuclear Repulsion	1082.21142579	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.991877	1.650149	-0.898775
F	0.061326	1.487924	0.125554
F	0.647745	2.744533	-1.680914
F	2.270240	1.802426	-0.369086
O	1.014866	0.436343	-1.785352
H	0.096233	0.083042	-2.071432
H	1.579490	-0.377528	-1.425276
H	0.440351	0.039757	2.788977
H	-0.026329	-2.786710	0.325297
H	-1.461881	-2.202606	-1.248855
O	2.325552	-1.497235	-0.960483
H	1.771365	-1.942403	-0.252115
O	-1.259447	-0.502970	-2.422299
H	-1.935597	0.008256	-1.901220
H	3.107360	-1.161087	-0.507702
H	-1.486409	-0.382968	-3.351020
O	0.816166	-2.664234	0.814719
H	0.591058	-2.001059	1.495585
O	-0.106614	-0.768121	2.646006
H	-0.228805	-1.156536	3.518461
O	-1.620178	-2.764100	-0.477197
H	-2.027972	-2.153152	0.165288
O	-2.963807	0.819066	-0.873129
H	-2.531896	1.666630	-0.723610
H	-2.821782	0.320922	-0.040277
O	-2.469813	-0.763252	1.305986
H	-3.163142	-0.926852	1.952003
H	-1.637808	-0.670508	1.821297
O	1.429305	1.421764	3.032334
H	0.813151	2.161843	3.030108
H	1.917142	1.523899	2.207862

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393374
B1	F4	1.392110
B1	O5	1.503287
B1	F3	1.388468
O5	H6	1.024963
O5	H7	1.053964
H8	O19	0.986042
H9	O17	0.982004
H10	O21	0.967362
O11	H12	1.003535
O11	H15	0.963966
O13	H16	0.963553
O13	H14	0.995015
O17	H18	0.976756
O19	H20	0.962795
O21	H22	0.975879
O23	H24	0.962947
O23	H25	0.980796
O26	H28	0.983046
O26	H27	0.961669
O29	H31	0.963416
O29	H30	0.962999

Solvation input


CPCM Dielectric	-0.08236443Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60313562	Eh
Nuclear Repulsion	1082.83928964	Eh
Electronic Energy	-2093.44242525	Eh
One Electron Energy	-3558.67531186	Eh
Two Electron Energy	1465.23288661	Eh
Potential Energy	-2014.92792776	Eh
Kinetic Energy	1004.32479214	Eh
Virial Ratio	2.00625131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99959	9.33496	-1.66462
y	-17.55975	17.60319	0.04344
z	9.07776	-6.63329	2.44447
μ [Debye]			7.51800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60313562	Eh
Dispersion correction	-0.01292491	Eh
Final Single Point Energy	-1010.51233641	Eh
CPCM Dielectric	-0.08236443	Eh
Nuclear Repulsion	1082.83928964	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.977287	1.654115	-0.871507
F	0.052799	1.493726	0.156750
F	0.619918	2.742847	-1.658081
F	2.263709	1.830675	-0.351727
O	1.012917	0.436811	-1.739337
H	0.098684	0.081378	-2.036640
H	1.581661	-0.370793	-1.371514
H	0.463743	0.039874	2.743669
H	-0.038700	-2.806402	0.309065
H	-1.475353	-2.210506	-1.263605
O	2.345979	-1.478110	-0.906331
H	1.781444	-1.960906	-0.229658
O	-1.256035	-0.499033	-2.404215
H	-1.933680	0.019355	-1.892840
H	3.102989	-1.129121	-0.419433
H	-1.470273	-0.375848	-3.335700
O	0.798843	-2.692491	0.808710
H	0.573760	-2.021479	1.481654
O	-0.096067	-0.761509	2.619316
H	-0.212378	-1.134296	3.499479
O	-1.634423	-2.782814	-0.499559
H	-2.045176	-2.178550	0.147113
O	-2.978710	0.825631	-0.873569
H	-2.554086	1.675900	-0.717217
H	-2.837140	0.323601	-0.043227
O	-2.479482	-0.780860	1.289168
H	-3.164882	-0.922040	1.949330
H	-1.643211	-0.675687	1.792357
O	1.478753	1.422219	2.963542
H	0.862385	2.162233	2.974027
H	1.936622	1.517364	2.119853

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.392018
B1	F4	1.398652
B1	O5	1.495402
B1	F3	1.389874
O5	H6	1.024960
O5	H7	1.054034
H8	O19	0.985427
H9	O17	0.981885
H10	O21	0.967784
O11	H12	1.004827
O11	H15	0.965364
O13	H16	0.963710
O13	H14	0.994703
O17	H18	0.976613
O19	H20	0.962905
O21	H22	0.975724
O23	H24	0.963176
O23	H25	0.980584
O26	H27	0.962039
O26	H28	0.981636
O29	H31	0.964628
O29	H30	0.963141

Solvation input


CPCM Dielectric	-0.08209222Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60357827	Eh
Nuclear Repulsion	1084.45032345	Eh
Electronic Energy	-2095.05390172	Eh
One Electron Energy	-3561.79512061	Eh
Two Electron Energy	1466.74121889	Eh
Potential Energy	-2014.91320054	Eh
Kinetic Energy	1004.30962228	Eh
Virial Ratio	2.00626695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88755	9.20655	-1.68099
y	-17.61378	17.65506	0.04128
z	8.84790	-6.45852	2.38938
μ [Debye]			7.42648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60357827	Eh
Dispersion correction	-0.0129799	Eh
Final Single Point Energy	-1010.51236392	Eh
CPCM Dielectric	-0.08209222	Eh
Nuclear Repulsion	1084.45032345	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.979959	1.654919	-0.878029
F	0.052734	1.496963	0.148767
F	0.627685	2.742301	-1.667419
F	2.262006	1.823827	-0.352265
O	1.013148	0.436139	-1.748823
H	0.098258	0.080435	-2.043562
H	1.582275	-0.372055	-1.382244
H	0.461360	0.038891	2.749544
H	-0.036224	-2.803757	0.310839
H	-1.472056	-2.208479	-1.261944
O	2.340996	-1.479651	-0.912628
H	1.776079	-1.952335	-0.230478
O	-1.256560	-0.499037	-2.406888
H	-1.934537	0.017540	-1.894025
H	3.099845	-1.131111	-0.430006
H	-1.472324	-0.376414	-3.338051
O	0.801373	-2.688547	0.810195
H	0.575660	-2.019665	1.485304
O	-0.097639	-0.762973	2.623608
H	-0.215186	-1.136967	3.502993
O	-1.631445	-2.779623	-0.497287
H	-2.042553	-2.175826	0.149527
O	-2.976577	0.823456	-0.873246
H	-2.551765	1.673348	-0.717016
H	-2.835148	0.321423	-0.042779
O	-2.477821	-0.778567	1.292018
H	-3.164460	-0.923095	1.950285
H	-1.641534	-0.674522	1.796543
O	1.472892	1.420338	2.975734
H	0.856996	2.160884	2.984796
H	1.936449	1.517436	2.136554

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.392482
B1	F4	1.395923
B1	O5	1.498268
B1	F3	1.389112
O5	H6	1.024900
O5	H7	1.054260
H8	O19	0.985559
H9	O17	0.981936
H10	O21	0.967631
O11	H12	1.003937
O11	H15	0.964498
O13	H16	0.963667
O13	H14	0.994753
O17	H18	0.976792
O19	H20	0.962812
O21	H22	0.975679
O23	H24	0.962907
O23	H25	0.980671
O26	H27	0.962121
O26	H28	0.982215
O29	H31	0.963606
O29	H30	0.963233

Solvation input


CPCM Dielectric	-0.08212999Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60355819	Eh
Nuclear Repulsion	1084.20686161	Eh
Electronic Energy	-2094.81041980	Eh
One Electron Energy	-3561.32472574	Eh
Two Electron Energy	1466.51430594	Eh
Potential Energy	-2014.92451241	Eh
Kinetic Energy	1004.32095422	Eh
Virial Ratio	2.00625557

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90499	9.22822	-1.67677
y	-17.60652	17.65592	0.04940
z	8.90603	-6.50059	2.40544
μ [Debye]			7.45407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60355819	Eh
Dispersion correction	-0.01297085	Eh
Final Single Point Energy	-1010.51243274	Eh
CPCM Dielectric	-0.08212999	Eh
Nuclear Repulsion	1084.20686161	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.978780	1.658003	-0.880979
F	0.048570	1.504964	0.144501
F	0.629717	2.740011	-1.677707
F	2.256060	1.824165	-0.349084
O	1.012446	0.434533	-1.749291
H	0.097472	0.077885	-2.042497
H	1.582444	-0.372148	-1.379329
H	0.466328	0.037309	2.744865
H	-0.038543	-2.806670	0.309596
H	-1.470336	-2.206451	-1.265085
O	2.341580	-1.473710	-0.902554
H	1.771783	-1.948918	-0.226215
O	-1.256562	-0.498132	-2.406186
H	-1.936594	0.016166	-1.893511
H	3.090788	-1.118591	-0.409864
H	-1.469699	-0.373833	-3.337740
O	0.798480	-2.691370	0.809815
H	0.572910	-2.023004	1.485900
O	-0.096118	-0.762465	2.621351
H	-0.214600	-1.133611	3.501742
O	-1.631868	-2.780391	-0.503036
H	-2.042745	-2.179863	0.146705
O	-2.977538	0.821641	-0.872839
H	-2.555387	1.672155	-0.714313
H	-2.836215	0.318225	-0.043041
O	-2.477708	-0.780582	1.291133
H	-3.164201	-0.921510	1.950701
H	-1.640445	-0.674660	1.794320
O	1.483537	1.416040	2.973541
H	0.868235	2.157239	2.987322
H	1.941346	1.512850	2.131703

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.392954
B1	F4	1.393545
B1	O5	1.500659
B1	F3	1.388295
O5	H6	1.024863
O5	H7	1.054753
H8	O19	0.985515
H9	O17	0.981896
H10	O21	0.967584
O11	H12	1.003955
O11	H15	0.964451
O13	H16	0.963676
O13	H14	0.994878
O17	H18	0.977080
O19	H20	0.962744
O21	H22	0.975509
O23	H24	0.962661
O23	H25	0.980798
O26	H27	0.962374
O26	H28	0.982561
O29	H31	0.963147
O29	H30	0.963412

Solvation input


CPCM Dielectric	-0.08216579Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60362722	Eh
Nuclear Repulsion	1084.29834864	Eh
Electronic Energy	-2094.90197587	Eh
One Electron Energy	-3561.49316914	Eh
Two Electron Energy	1466.59119328	Eh
Potential Energy	-2014.92669220	Eh
Kinetic Energy	1004.32306497	Eh
Virial Ratio	2.00625353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89291	9.21251	-1.68040
y	-17.62042	17.67920	0.05877
z	8.94720	-6.52023	2.42697
μ [Debye]			7.50472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60362722	Eh
Dispersion correction	-0.01297577	Eh
Final Single Point Energy	-1010.51247947	Eh
CPCM Dielectric	-0.08216579	Eh
Nuclear Repulsion	1084.29834864	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.976091	1.660685	-0.884821
F	0.041451	1.509614	0.137842
F	0.630629	2.739214	-1.686398
F	2.248837	1.824630	-0.347045
O	1.011036	0.433727	-1.752206
H	0.095442	0.076307	-2.043042
H	1.580865	-0.371440	-1.376920
H	0.469192	0.036175	2.745020
H	-0.039549	-2.807538	0.308883
H	-1.469581	-2.209058	-1.271364
O	2.340039	-1.466952	-0.891096
H	1.770682	-1.945413	-0.216376
O	-1.257677	-0.497864	-2.406176
H	-1.935329	0.020293	-1.893844
H	3.085099	-1.108874	-0.395672
H	-1.469698	-0.373692	-3.337963
O	0.795587	-2.692685	0.812449
H	0.568602	-2.024459	1.488200
O	-0.094919	-0.761839	2.619840
H	-0.214349	-1.133946	3.499610
O	-1.630592	-2.779503	-0.506749
H	-2.043757	-2.177846	0.139857
O	-2.979478	0.817985	-0.872264
H	-2.558377	1.669123	-0.715027
H	-2.835970	0.315529	-0.042198
O	-2.476366	-0.779011	1.291291
H	-3.163821	-0.924329	1.948603
H	-1.639810	-0.674656	1.795849
O	1.492318	1.410271	2.972537
H	0.880162	2.153867	2.985093
H	1.955196	1.506960	2.134068

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393633
B1	F4	1.391389
B1	O5	1.502998
B1	F3	1.387478
O5	H6	1.025011
O5	H7	1.055386
H8	O19	0.985250
H9	O17	0.981948
H10	O21	0.967454
O11	H12	1.004161
O11	H15	0.963732
O13	H16	0.963638
O13	H14	0.995079
O17	H18	0.977081
O19	H20	0.962664
O21	H22	0.975088
O23	H24	0.962541
O23	H25	0.980850
O26	H27	0.962170
O26	H28	0.982494
O29	H31	0.962619
O29	H30	0.963238

Solvation input


CPCM Dielectric	-0.08209243Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60365047	Eh
Nuclear Repulsion	1084.49154619	Eh
Electronic Energy	-2095.09519666	Eh
One Electron Energy	-3561.89283809	Eh
Two Electron Energy	1466.79764143	Eh
Potential Energy	-2014.93531828	Eh
Kinetic Energy	1004.33166781	Eh
Virial Ratio	2.00624493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.85423	9.18756	-1.66667
y	-17.63652	17.69548	0.05896
z	8.98457	-6.54826	2.43631
μ [Debye]			7.50449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60365047	Eh
Dispersion correction	-0.01297949	Eh
Final Single Point Energy	-1010.51250202	Eh
CPCM Dielectric	-0.08209243	Eh
Nuclear Repulsion	1084.49154619	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.970498	1.663019	-0.883674
F	0.032203	1.513223	0.136261
F	0.626312	2.738817	-1.688926
F	2.241285	1.830225	-0.342782
O	1.009856	0.433355	-1.747641
H	0.094647	0.074828	-2.039089
H	1.580577	-0.369344	-1.366967
H	0.476568	0.034176	2.735551
H	-0.043393	-2.811214	0.306800
H	-1.469274	-2.207897	-1.277520
O	2.341256	-1.458088	-0.871077
H	1.768100	-1.939776	-0.201598
O	-1.257799	-0.496556	-2.405880
H	-1.938247	0.016963	-1.892317
H	3.078998	-1.094531	-0.368250
H	-1.468496	-0.369635	-3.337571
O	0.789779	-2.698237	0.814148
H	0.561286	-2.030697	1.490087
O	-0.093037	-0.760813	2.614887
H	-0.212002	-1.129130	3.496465
O	-1.631865	-2.782131	-0.515824
H	-2.044174	-2.183051	0.133478
O	-2.982045	0.816822	-0.873081
H	-2.561537	1.667978	-0.713994
H	-2.839627	0.313194	-0.043319
O	-2.476630	-0.780869	1.287568
H	-3.162691	-0.923913	1.947067
H	-1.639078	-0.673991	1.789704
O	1.509609	1.403158	2.960298
H	0.900179	2.148931	2.976484
H	1.970756	1.500467	2.120585

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393953
B1	F4	1.391194
B1	O5	1.503350
B1	F3	1.387168
O5	H6	1.025227
O5	H7	1.055917
H8	O19	0.985402
H9	O17	0.982009
H10	O21	0.967658
O11	H12	1.004357
O11	H15	0.963988
O13	H16	0.963613
O13	H14	0.995218
O17	H18	0.977094
O19	H20	0.962803
O21	H22	0.974930
O23	H24	0.962602
O23	H25	0.981035
O26	H27	0.962331
O26	H28	0.982373
O29	H31	0.962935
O29	H30	0.963247

Solvation input


CPCM Dielectric	-0.08211999Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60376154	Eh
Nuclear Repulsion	1084.91121779	Eh
Electronic Energy	-2095.51497933	Eh
One Electron Energy	-3562.71439530	Eh
Two Electron Energy	1467.19941597	Eh
Potential Energy	-2014.93028628	Eh
Kinetic Energy	1004.32652474	Eh
Virial Ratio	2.00625020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79637	9.13883	-1.65754
y	-17.65403	17.71765	0.06362
z	8.98905	-6.54006	2.44899
μ [Debye]			7.51833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60376154	Eh
Dispersion correction	-0.01299514	Eh
Final Single Point Energy	-1010.51252445	Eh
CPCM Dielectric	-0.08211999	Eh
Nuclear Repulsion	1084.91121779	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.964827	1.663716	-0.881412
F	0.023950	1.516047	0.136227
F	0.622959	2.739101	-1.688690
F	2.235921	1.833768	-0.338989
O	1.007939	0.432942	-1.741659
H	0.093688	0.074097	-2.035914
H	1.577351	-0.368038	-1.355703
H	0.482090	0.032419	2.730540
H	-0.045225	-2.813340	0.307832
H	-1.468550	-2.208505	-1.281713
O	2.343259	-1.452475	-0.858932
H	1.768301	-1.941756	-0.195759
O	-1.259032	-0.496278	-2.405692
H	-1.939609	0.018376	-1.893342
H	3.075258	-1.084240	-0.349808
H	-1.468283	-0.368987	-3.337710
O	0.787251	-2.699917	0.815885
H	0.557691	-2.031536	1.490901
O	-0.091772	-0.760020	2.612456
H	-0.210336	-1.126888	3.494673
O	-1.631282	-2.783149	-0.520272
H	-2.044572	-2.183838	0.128173
O	-2.984714	0.816155	-0.874412
H	-2.565687	1.668382	-0.716394
H	-2.839267	0.313094	-0.044688
O	-2.476415	-0.780843	1.284670
H	-3.162272	-0.925397	1.943916
H	-1.639259	-0.673870	1.787053
O	1.521089	1.397502	2.950935
H	0.914211	2.145340	2.966955
H	1.982538	1.493422	2.110732

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393788
B1	F4	1.392415
B1	O5	1.502228
B1	F3	1.387452
O5	H6	1.025286
O5	H7	1.055822
H8	O19	0.985505
H9	O17	0.981834
H10	O21	0.967724
O11	H12	1.004874
O11	H15	0.964690
O13	H16	0.963663
O13	H14	0.995267
O17	H18	0.977281
O19	H20	0.962786
O21	H22	0.974917
O23	H24	0.962727
O23	H25	0.981156
O26	H27	0.962237
O26	H28	0.982172
O29	H31	0.963367
O29	H30	0.963234

Solvation input


CPCM Dielectric	-0.08209920Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60386524	Eh
Nuclear Repulsion	1085.27359901	Eh
Electronic Energy	-2095.87746424	Eh
One Electron Energy	-3563.42785259	Eh
Two Electron Energy	1467.55038835	Eh
Potential Energy	-2014.92645518	Eh
Kinetic Energy	1004.32258995	Eh
Virial Ratio	2.00625424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.74691	9.09308	-1.65382
y	-17.67012	17.72710	0.05698
z	8.97299	-6.52619	2.44680
μ [Debye]			7.50808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60386524	Eh
Dispersion correction	-0.01300817	Eh
Final Single Point Energy	-1010.51254311	Eh
CPCM Dielectric	-0.0820992	Eh
Nuclear Repulsion	1085.27359901	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF77_orca
B	0.964827	1.663716	-0.881412
F	0.023950	1.516047	0.136227
F	0.622959	2.739101	-1.688690
F	2.235921	1.833768	-0.338989
O	1.007939	0.432942	-1.741659
H	0.093688	0.074097	-2.035914
H	1.577351	-0.368038	-1.355703
H	0.482090	0.032419	2.730540
H	-0.045225	-2.813340	0.307832
H	-1.468550	-2.208505	-1.281713
O	2.343259	-1.452475	-0.858932
H	1.768301	-1.941756	-0.195759
O	-1.259032	-0.496278	-2.405692
H	-1.939609	0.018376	-1.893342
H	3.075258	-1.084240	-0.349808
H	-1.468283	-0.368987	-3.337710
O	0.787251	-2.699917	0.815885
H	0.557691	-2.031536	1.490901
O	-0.091772	-0.760020	2.612456
H	-0.210336	-1.126888	3.494673
O	-1.631282	-2.783149	-0.520272
H	-2.044572	-2.183838	0.128173
O	-2.984714	0.816155	-0.874412
H	-2.565687	1.668382	-0.716394
H	-2.839267	0.313094	-0.044688
O	-2.476415	-0.780843	1.284670
H	-3.162272	-0.925397	1.943916
H	-1.639259	-0.673870	1.787053
O	1.521089	1.397502	2.950935
H	0.914211	2.145340	2.966955
H	1.982538	1.493422	2.110732

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393788
B1	F4	1.392415
B1	O5	1.502228
B1	F3	1.387452
O5	H6	1.025286
O5	H7	1.055822
H8	O19	0.985505
H9	O17	0.981834
H10	O21	0.967724
O11	H12	1.004874
O11	H15	0.964690
O13	H16	0.963663
O13	H14	0.995267
O17	H18	0.977281
O19	H20	0.962786
O21	H22	0.974917
O23	H24	0.962727
O23	H25	0.981156
O26	H27	0.962237
O26	H28	0.982172
O29	H31	0.963367
O29	H30	0.963234

Solvation input


CPCM Dielectric	-0.08209885Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60387049	Eh
Nuclear Repulsion	1085.27359901	Eh
Electronic Energy	-2095.87746950	Eh
One Electron Energy	-3563.42795205	Eh
Two Electron Energy	1467.55048255	Eh
Potential Energy	-2014.92684004	Eh
Kinetic Energy	1004.32296955	Eh
Virial Ratio	2.00625387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.74691	9.09278	-1.65412
y	-17.67012	17.72693	0.05680
z	8.97299	-6.52635	2.44664
μ [Debye]			7.50816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60387049	Eh
Dispersion correction	-0.01300817	Eh
Final Single Point Energy	-1010.51254836	Eh
CPCM Dielectric	-0.08209885	Eh
Nuclear Repulsion	1085.27359901	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF77_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498057
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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