/9H2O/9Agua-BF3/acidity/water CONF87

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF87_orca
B	-0.932053	-1.356506	0.677766
F	-0.179614	-0.294259	1.214652
F	-0.774678	-1.355277	-0.734530
F	-0.394681	-2.567224	1.154844
O	-2.299536	-1.162540	1.072117
H	-2.871373	-1.861354	0.742743
H	2.302727	0.084179	1.730051
H	-1.119099	3.127807	0.686240
H	2.297100	-0.124334	-1.786075
O	0.223894	2.228663	-0.294121
H	-0.390746	1.969719	-1.021243
O	2.855827	1.335540	-0.987609
H	3.054140	0.896218	-0.135509
H	0.205512	1.461947	0.293817
H	1.993367	1.759096	-0.834184
O	-1.932392	3.441401	1.123034
H	-2.273030	4.117107	0.529429
O	3.182174	-0.099000	1.386119
H	3.085979	-0.980303	0.960402
O	1.975469	-0.991442	-2.124736
H	1.037102	-1.003078	-1.905131
O	-3.377011	1.248972	0.046196
H	-3.036531	0.430193	0.451520
H	-2.936803	1.976066	0.527069
O	-1.649697	1.380419	-2.083543
H	-2.336822	1.322622	-1.381613
H	-1.345814	0.473793	-2.190560
O	2.756588	-2.462460	0.051811
H	2.496486	-2.003768	-0.778202
H	1.925428	-2.753857	0.437515

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	F2	1.408112
B1	O5	1.436365
B1	F4	1.407910
B1	F3	1.421038
O5	H6	0.961159
H7	O18	0.961910
H8	O16	0.974975
H9	O20	0.984893
O10	H14	0.966366
O10	H11	0.986682
O12	H13	0.978982
O12	H15	0.973024
O16	H17	0.961759
O18	H19	0.983455
O20	H21	0.963792
O22	H24	0.976569
O22	H23	0.974994
O25	H26	0.983965
O25	H27	0.962168
O28	H29	0.983348
O28	H30	0.961513

Solvation input


CPCM Dielectric	-0.12595481Eh
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	-1010.14771521	Eh
Nuclear Repulsion	1052.63848269	Eh
Electronic Energy	-2062.78619790	Eh
One Electron Energy	-3513.80823907	Eh
Two Electron Energy	1451.02204117	Eh
Potential Energy	-2014.08975090	Eh
Kinetic Energy	1003.94203569	Eh
Virial Ratio	2.00618131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.25853	-6.21686	-1.95833
y	13.73680	-13.33182	0.40498
z	-5.81382	5.73229	-0.08153
μ [Debye]			5.08722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14771521	Eh
Dispersion correction	-0.01262068	Eh
Final Single Point Energy	-1010.05675089	Eh
CPCM Dielectric	-0.12595481	Eh
Nuclear Repulsion	1052.63848269	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF87_orca
B	-0.927097	-1.351252	0.673834
F	-0.179403	-0.282169	1.211090
F	-0.766553	-1.354451	-0.738170
F	-0.385442	-2.559257	1.154707
O	-2.295929	-1.160359	1.067794
H	-2.868450	-1.859712	0.738509
H	2.305781	0.088853	1.735448
H	-1.119314	3.126863	0.680310
H	2.290256	-0.128226	-1.784183
O	0.225650	2.228809	-0.291448
H	-0.388524	1.968586	-1.017746
O	2.853611	1.332941	-0.991499
H	3.055354	0.896369	-0.138520
H	0.206289	1.462055	0.296512
H	1.992980	1.758848	-0.833690
O	-1.930960	3.431911	1.125531
H	-2.273728	4.117155	0.543171
O	3.181735	-0.098713	1.383965
H	3.077540	-0.980301	0.962863
O	1.967119	-0.993761	-2.124211
H	1.029857	-1.003581	-1.900604
O	-3.378105	1.247226	0.042333
H	-3.036355	0.428049	0.445919
H	-2.936645	1.972861	0.523039
O	-1.647399	1.379406	-2.083765
H	-2.335589	1.325254	-1.382256
H	-1.348193	0.470320	-2.186349
O	2.755693	-2.464717	0.053959
H	2.495771	-2.006138	-0.776199
H	1.921955	-2.754538	0.437924

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	F2	1.410896
B1	O5	1.437131
B1	F4	1.408512
B1	F3	1.421105
O5	H6	0.961927
H7	O18	0.962298
H8	O16	0.974703
H9	O20	0.984473
O10	H14	0.966428
O10	H11	0.986121
O12	H13	0.979218
O12	H15	0.973132
O16	H17	0.962389
O18	H19	0.982538
O20	H21	0.963616
O22	H24	0.975967
O22	H23	0.975052
O25	H26	0.984202
O25	H27	0.962541
O28	H29	0.983370
O28	H30	0.962572

Solvation input


CPCM Dielectric	-0.12597027Eh
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	-1010.14806605	Eh
Nuclear Repulsion	1053.34375319	Eh
Electronic Energy	-2063.49181924	Eh
One Electron Energy	-3515.22693613	Eh
Two Electron Energy	1451.73511689	Eh
Potential Energy	-2014.08162755	Eh
Kinetic Energy	1003.93356150	Eh
Virial Ratio	2.00619016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.20417	-6.17788	-1.97371
y	13.69487	-13.28331	0.41157
z	-5.77259	5.72012	-0.05247
μ [Debye]			5.12643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14806605	Eh
Dispersion correction	-0.01264122	Eh
Final Single Point Energy	-1010.05686116	Eh
CPCM Dielectric	-0.12597027	Eh
Nuclear Repulsion	1053.34375319	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF87_orca
B	-0.917009	-1.339556	0.666486
F	-0.175010	-0.260824	1.203248
F	-0.755122	-1.346936	-0.744949
F	-0.367062	-2.542904	1.151015
O	-2.286932	-1.154283	1.061110
H	-2.860664	-1.853153	0.730841
H	2.303865	0.091773	1.738347
H	-1.120012	3.115760	0.686216
H	2.277165	-0.132784	-1.782658
O	0.227375	2.231203	-0.286300
H	-0.384025	1.968882	-1.013266
O	2.850519	1.329306	-0.996051
H	3.052473	0.893578	-0.142504
H	0.207914	1.462664	0.299955
H	1.989794	1.754869	-0.836423
O	-1.931435	3.419341	1.133121
H	-2.270453	4.110826	0.555418
O	3.179501	-0.096197	1.385894
H	3.073796	-0.975613	0.962386
O	1.955219	-0.998132	-2.123117
H	1.019152	-1.008323	-1.894630
O	-3.379560	1.244547	0.035533
H	-3.036609	0.424659	0.437041
H	-2.937546	1.968202	0.518003
O	-1.644908	1.377910	-2.083503
H	-2.334559	1.322763	-1.383138
H	-1.347276	0.467380	-2.181531
O	2.750443	-2.467680	0.060114
H	2.488328	-2.012834	-0.771180
H	1.914533	-2.756128	0.442765

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	F2	1.415040
B1	O5	1.437617
B1	F4	1.408991
B1	F3	1.420708
O5	H6	0.962635
H7	O18	0.962442
H8	O16	0.974830
H9	O20	0.984067
O10	H14	0.966812
O10	H11	0.985445
O12	H13	0.979381
O12	H15	0.973361
O16	H17	0.962718
O18	H19	0.981787
O20	H21	0.963603
O22	H24	0.975618
O22	H23	0.975213
O25	H26	0.984465
O25	H27	0.962943
O28	H29	0.983178
O28	H30	0.963519

Solvation input


CPCM Dielectric	-0.12590665Eh
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	-1010.14861052	Eh
Nuclear Repulsion	1054.77527963	Eh
Electronic Energy	-2064.92389015	Eh
One Electron Energy	-3518.06678551	Eh
Two Electron Energy	1453.14289536	Eh
Potential Energy	-2014.07242709	Eh
Kinetic Energy	1003.92381657	Eh
Virial Ratio	2.00620046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.10368	-6.10062	-1.99694
y	13.56907	-13.18819	0.38088
z	-5.71124	5.68013	-0.03110
μ [Debye]			5.16791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14861052	Eh
Dispersion correction	-0.01268435	Eh
Final Single Point Energy	-1010.05692185	Eh
CPCM Dielectric	-0.12590665	Eh
Nuclear Repulsion	1054.77527963	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF87_orca
B	-0.905646	-1.326271	0.658596
F	-0.166409	-0.241195	1.193031
F	-0.746199	-1.335858	-0.752277
F	-0.347844	-2.524709	1.145453
O	-2.275084	-1.146095	1.055091
H	-2.849440	-1.843714	0.723299
H	2.305378	0.099450	1.742870
H	-1.119691	3.105702	0.691901
H	2.269082	-0.141342	-1.784210
O	0.229196	2.233295	-0.282452
H	-0.382083	1.973187	-1.009851
O	2.844432	1.323663	-1.001642
H	3.048868	0.891454	-0.147070
H	0.207739	1.462439	0.301565
H	1.986330	1.753253	-0.838150
O	-1.931555	3.403009	1.143080
H	-2.271049	4.101270	0.573767
O	3.177572	-0.093746	1.384539
H	3.066182	-0.976307	0.969463
O	1.943618	-1.005743	-2.123359
H	1.009149	-1.014032	-1.887502
O	-3.381240	1.240208	0.027310
H	-3.035517	0.421061	0.428316
H	-2.942129	1.964019	0.512625
O	-1.642055	1.375471	-2.085146
H	-2.333248	1.323537	-1.385536
H	-1.345717	0.463653	-2.175930
O	2.742840	-2.472790	0.066798
H	2.481890	-2.018612	-0.764779
H	1.904510	-2.755956	0.448409

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	F2	1.417562
B1	O5	1.437022
B1	F4	1.408697
B1	F3	1.419887
O5	H6	0.962623
H7	O18	0.962522
H8	O16	0.975232
H9	O20	0.983940
O10	H14	0.967344
O10	H11	0.985103
O12	H13	0.979230
O12	H15	0.973456
O16	H17	0.962778
O18	H19	0.981636
O20	H21	0.963810
O22	H24	0.975834
O22	H23	0.975363
O25	H26	0.984835
O25	H27	0.963052
O28	H29	0.982798
O28	H30	0.963643

Solvation input


CPCM Dielectric	-0.12569420Eh
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	-1010.14925910	Eh
Nuclear Repulsion	1056.54065595	Eh
Electronic Energy	-2066.68991505	Eh
One Electron Energy	-3521.59435206	Eh
Two Electron Energy	1454.90443701	Eh
Potential Energy	-2014.06990271	Eh
Kinetic Energy	1003.92064361	Eh
Virial Ratio	2.00620429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.99538	-6.01615	-2.02077
y	13.45016	-13.07617	0.37399
z	-5.62329	5.64027	0.01699
μ [Debye]			5.22379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1492591	Eh
Dispersion correction	-0.01272932	Eh
Final Single Point Energy	-1010.05696042	Eh
CPCM Dielectric	-0.1256942	Eh
Nuclear Repulsion	1056.54065595	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF87_orca
B	-0.892128	-1.308682	0.648625
F	-0.155867	-0.216217	1.175835
F	-0.740029	-1.322793	-0.762118
F	-0.322316	-2.499083	1.139250
O	-2.259670	-1.135684	1.049779
H	-2.833222	-1.832615	0.716246
H	2.308394	0.108807	1.748454
H	-1.121659	3.092005	0.700763
H	2.260158	-0.151805	-1.787434
O	0.228508	2.238018	-0.279307
H	-0.378005	1.978387	-1.010535
O	2.836427	1.316293	-1.007445
H	3.043348	0.886103	-0.152700
H	0.208880	1.462513	0.299656
H	1.980560	1.749235	-0.840549
O	-1.934817	3.379010	1.157269
H	-2.271255	4.092914	0.605090
O	3.176893	-0.090976	1.385039
H	3.058972	-0.975173	0.975360
O	1.934155	-1.016593	-2.124713
H	1.001912	-1.027919	-1.879333
O	-3.384514	1.235325	0.017122
H	-3.034360	0.415831	0.414403
H	-2.947811	1.957665	0.507570
O	-1.640143	1.374645	-2.088734
H	-2.333664	1.326668	-1.390620
H	-1.341148	0.462722	-2.168963
O	2.730747	-2.478977	0.077607
H	2.473954	-2.028362	-0.756634
H	1.889555	-2.752991	0.459170

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	F2	1.418982
B1	O5	1.435627
B1	F4	1.407996
B1	F3	1.418989
O5	H6	0.962247
H7	O18	0.962431
H8	O16	0.975703
H9	O20	0.983816
O10	H14	0.967983
O10	H11	0.984866
O12	H13	0.979014
O12	H15	0.973551
O16	H17	0.963198
O18	H19	0.981604
O20	H21	0.964063
O22	H24	0.976229
O22	H23	0.975710
O25	H26	0.985209
O25	H27	0.963036
O28	H29	0.982321
O28	H30	0.963472

Solvation input


CPCM Dielectric	-0.12546684Eh
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	-1010.15002944	Eh
Nuclear Repulsion	1058.68437927	Eh
Electronic Energy	-2068.83440872	Eh
One Electron Energy	-3525.87052175	Eh
Two Electron Energy	1457.03611304	Eh
Potential Energy	-2014.07298064	Eh
Kinetic Energy	1003.92295119	Eh
Virial Ratio	2.00620275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.87993	-5.91266	-2.03273
y	13.29258	-12.92629	0.36629
z	-5.51052	5.58099	0.07048
μ [Debye]			5.25306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15002944	Eh
Dispersion correction	-0.01278119	Eh
Final Single Point Energy	-1010.05695923	Eh
CPCM Dielectric	-0.12546684	Eh
Nuclear Repulsion	1058.68437927	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF87_orca
B	-0.891163	-1.306195	0.646918
F	-0.151642	-0.215943	1.169201
F	-0.746027	-1.321109	-0.764689
F	-0.320043	-2.495938	1.136036
O	-2.256570	-1.133253	1.052711
H	-2.829725	-1.829996	0.718824
H	2.310633	0.110536	1.749035
H	-1.124099	3.087931	0.705262
H	2.261889	-0.155026	-1.789063
O	0.227457	2.240901	-0.282151
H	-0.380749	1.984893	-1.013362
O	2.834922	1.313776	-1.007803
H	3.041168	0.884112	-0.152770
H	0.207629	1.463965	0.294929
H	1.979380	1.747734	-0.842728
O	-1.936999	3.373923	1.162696
H	-2.273022	4.090338	0.614646
O	3.178596	-0.090802	1.385752
H	3.060193	-0.975559	0.977227
O	1.938309	-1.021157	-2.125344
H	1.005692	-1.034985	-1.882184
O	-3.385380	1.235134	0.015987
H	-3.033944	0.415927	0.412726
H	-2.949406	1.957549	0.507558
O	-1.641492	1.376857	-2.091103
H	-2.334697	1.327649	-1.393021
H	-1.337600	0.466763	-2.170394
O	2.727842	-2.480048	0.082056
H	2.474704	-2.030779	-0.753831
H	1.885994	-2.748933	0.465004

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	F2	1.417152
B1	O5	1.434891
B1	F4	1.407446
B1	F3	1.419127
O5	H6	0.961997
H7	O18	0.962222
H8	O16	0.975625
H9	O20	0.983856
O10	H14	0.968010
O10	H11	0.984949
O12	H13	0.978892
O12	H15	0.973407
O16	H17	0.962559
O18	H19	0.981686
O20	H21	0.963894
O22	H24	0.976524
O22	H23	0.975710
O25	H26	0.985024
O25	H27	0.962761
O28	H29	0.982155
O28	H30	0.963149

Solvation input


CPCM Dielectric	-0.12544033Eh
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	-1010.15009400	Eh
Nuclear Repulsion	1058.79273774	Eh
Electronic Energy	-2068.94283174	Eh
One Electron Energy	-3526.08614489	Eh
Two Electron Energy	1457.14331315	Eh
Potential Energy	-2014.08678505	Eh
Kinetic Energy	1003.93669105	Eh
Virial Ratio	2.00618904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.87792	-5.90771	-2.02979
y	13.28248	-12.90528	0.37720
z	-5.48212	5.55764	0.07552
μ [Debye]			5.25117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.150094	Eh
Dispersion correction	-0.01277965	Eh
Final Single Point Energy	-1010.05698293	Eh
CPCM Dielectric	-0.12544033	Eh
Nuclear Repulsion	1058.79273774	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF87_orca
B	-0.894683	-1.308184	0.644886
F	-0.147598	-0.223783	1.156544
F	-0.762575	-1.325548	-0.769250
F	-0.324575	-2.499806	1.130174
O	-2.256283	-1.132172	1.061149
H	-2.828987	-1.829550	0.728396
H	2.317209	0.111474	1.750691
H	-1.129572	3.086410	0.714943
H	2.272872	-0.163532	-1.791006
O	0.221963	2.249534	-0.291692
H	-0.384454	1.992245	-1.024107
O	2.833361	1.309019	-1.008386
H	3.040046	0.880564	-0.152833
H	0.206950	1.471810	0.283756
H	1.978367	1.744566	-0.846351
O	-1.943264	3.368248	1.172570
H	-2.279097	4.089334	0.631859
O	3.184941	-0.089368	1.387155
H	3.067988	-0.974936	0.979728
O	1.951690	-1.031164	-2.126297
H	1.017258	-1.046044	-1.891189
O	-3.385869	1.236863	0.016680
H	-3.035051	0.418368	0.414657
H	-2.950847	1.959354	0.509636
O	-1.645724	1.385964	-2.096763
H	-2.337583	1.334594	-1.398266
H	-1.336537	0.478304	-2.179312
O	2.727488	-2.478239	0.091155
H	2.477952	-2.032614	-0.747565
H	1.886455	-2.743458	0.477102

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	F2	1.412747
B1	O5	1.434646
B1	F4	1.407299
B1	F3	1.420399
O5	H6	0.961795
H7	O18	0.962006
H8	O16	0.975167
H9	O20	0.984054
O10	H14	0.967585
O10	H11	0.985074
O12	H13	0.978909
O12	H15	0.973124
O16	H17	0.961830
O18	H19	0.981787
O20	H21	0.963670
O22	H24	0.976854
O22	H23	0.975394
O25	H26	0.984483
O25	H27	0.962423
O28	H29	0.981988
O28	H30	0.962618

Solvation input


CPCM Dielectric	-0.12546003Eh
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	-1010.14979808	Eh
Nuclear Repulsion	1057.90398551	Eh
Electronic Energy	-2068.05378359	Eh
One Electron Energy	-3524.32211476	Eh
Two Electron Energy	1456.26833117	Eh
Potential Energy	-2014.09600944	Eh
Kinetic Energy	1003.94621135	Eh
Virial Ratio	2.00617920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.93150	-5.93506	-2.00355
y	13.32708	-12.92034	0.40674
z	-5.43413	5.51028	0.07615
μ [Debye]			5.20012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14979808	Eh
Dispersion correction	-0.01274623	Eh
Final Single Point Energy	-1010.05700001	Eh
CPCM Dielectric	-0.12546003	Eh
Nuclear Repulsion	1057.90398551	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF87_orca
B	-0.894683	-1.308184	0.644886
F	-0.147598	-0.223783	1.156544
F	-0.762575	-1.325548	-0.769250
F	-0.324575	-2.499806	1.130174
O	-2.256283	-1.132172	1.061149
H	-2.828987	-1.829550	0.728396
H	2.317209	0.111474	1.750691
H	-1.129572	3.086410	0.714943
H	2.272872	-0.163532	-1.791006
O	0.221963	2.249534	-0.291692
H	-0.384454	1.992245	-1.024107
O	2.833361	1.309019	-1.008386
H	3.040046	0.880564	-0.152833
H	0.206950	1.471810	0.283756
H	1.978367	1.744566	-0.846351
O	-1.943264	3.368248	1.172570
H	-2.279097	4.089334	0.631859
O	3.184941	-0.089368	1.387155
H	3.067988	-0.974936	0.979728
O	1.951690	-1.031164	-2.126297
H	1.017258	-1.046044	-1.891189
O	-3.385869	1.236863	0.016680
H	-3.035051	0.418368	0.414657
H	-2.950847	1.959354	0.509636
O	-1.645724	1.385964	-2.096763
H	-2.337583	1.334594	-1.398266
H	-1.336537	0.478304	-2.179312
O	2.727488	-2.478239	0.091155
H	2.477952	-2.032614	-0.747565
H	1.886455	-2.743458	0.477102

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	F2	1.412747
B1	O5	1.434646
B1	F4	1.407299
B1	F3	1.420399
O5	H6	0.961795
H7	O18	0.962006
H8	O16	0.975167
H9	O20	0.984054
O10	H14	0.967585
O10	H11	0.985074
O12	H13	0.978909
O12	H15	0.973124
O16	H17	0.961830
O18	H19	0.981787
O20	H21	0.963670
O22	H24	0.976854
O22	H23	0.975394
O25	H26	0.984483
O25	H27	0.962423
O28	H29	0.981988
O28	H30	0.962618

Solvation input


CPCM Dielectric	-0.12546217Eh
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	-1010.14978920	Eh
Nuclear Repulsion	1057.90398551	Eh
Electronic Energy	-2068.05377471	Eh
One Electron Energy	-3524.32190078	Eh
Two Electron Energy	1456.26812607	Eh
Potential Energy	-2014.09542693	Eh
Kinetic Energy	1003.94563773	Eh
Virial Ratio	2.00617977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.93150	-5.93517	-2.00366
y	13.32708	-12.92032	0.40676
z	-5.43413	5.50996	0.07583
μ [Debye]			5.20037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1497892	Eh
Dispersion correction	-0.01274623	Eh
Final Single Point Energy	-1010.05699113	Eh
CPCM Dielectric	-0.12546217	Eh
Nuclear Repulsion	1057.90398551	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF87_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497857
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 )

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