/8H2O/8h2O-BF3/gas CONF22

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.507123	-1.724255	0.015829
F	-0.416591	-0.950847	-0.713594
F	0.022265	-2.979241	0.231337
F	1.732324	-1.728448	-0.668933
O	0.771478	-1.066601	1.348948
H	1.069438	-0.078278	1.280604
H	0.013623	-1.157809	2.034009
H	-1.160556	3.321017	1.263234
H	-0.768699	2.372774	-2.253812
O	-1.204071	-1.184903	2.916747
H	-1.560812	-2.075686	2.972487
O	1.416265	1.343061	1.045783
H	0.575940	1.833786	0.925638
H	-1.857111	-0.645997	2.402158
H	1.892680	1.380784	0.200813
O	-1.050433	2.518970	0.747385
H	-1.178441	2.776730	-0.209219
O	-1.260258	3.087468	-1.776347
H	-2.126075	3.137251	-2.184499
O	0.037621	1.049671	-2.883014
H	0.973814	1.087933	-2.636039
H	-0.282501	0.258543	-2.437398
O	2.535335	0.723702	-1.517911
H	3.456812	0.781801	-1.778458
H	2.369134	-0.212201	-1.305157
O	-2.649342	0.270556	1.229719
H	-2.165640	1.112542	1.136245
H	-2.456210	-0.205640	0.416961

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	F3	1.362542
B1	F4	1.403579
B1	O5	1.509834
B1	F2	1.408356
O5	H7	1.025657
O5	H6	1.034521
H8	O16	0.959951
H9	O18	0.990147
O10	H11	0.961179
O10	H14	0.990799
O12	H15	0.970757
O12	H13	0.980506
O16	H17	0.998958
O18	H19	0.958491
O20	H21	0.968978
O20	H22	0.962775
O23	H24	0.959364
O23	H25	0.974064
O26	H27	0.975523
O26	H28	0.961581

Total SCF energy

	Value	Units
Total Energy	-934.27107613	Eh
Nuclear Repulsion	946.97831474	Eh
Electronic Energy	-1881.24939088	Eh
One Electron Energy	-3181.90391520	Eh
Two Electron Energy	1300.65452432	Eh
Potential Energy	-1862.89862234	Eh
Kinetic Energy	928.62754620	Eh
Virial Ratio	2.00607728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.93577	4.69332	-0.24246
y	19.73241	-18.16769	1.56472
z	1.13323	-1.42478	-0.29155
μ [Debye]			4.09233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27107613	Eh
Dispersion correction	-0.01161873	Eh
Final Single Point Energy	-934.18260455	Eh
Nuclear Repulsion	946.97831474	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.511812	-1.728794	0.018422
F	-0.410082	-0.953045	-0.711736
F	0.024751	-2.983420	0.235129
F	1.736342	-1.733955	-0.667223
O	0.773420	-1.068873	1.350360
H	1.071452	-0.080029	1.281770
H	0.012977	-1.159058	2.033545
H	-1.160484	3.322286	1.263806
H	-0.769908	2.373162	-2.254114
O	-1.206173	-1.183477	2.915250
H	-1.563960	-2.072766	2.974173
O	1.416913	1.343195	1.047235
H	0.575996	1.832602	0.928291
H	-1.857940	-0.646265	2.396847
H	1.888899	1.378274	0.199524
O	-1.050265	2.520515	0.747781
H	-1.177778	2.777118	-0.209836
O	-1.260321	3.087890	-1.775260
H	-2.126212	3.139168	-2.183166
O	0.035656	1.052044	-2.884775
H	0.970845	1.088953	-2.633045
H	-0.285904	0.260090	-2.441032
O	2.531185	0.722555	-1.518241
H	3.451132	0.787405	-1.781988
H	2.372031	-0.213695	-1.304562
O	-2.648841	0.272473	1.226694
H	-2.163989	1.114081	1.135953
H	-2.454460	-0.201805	0.413246

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	F3	1.363186
B1	F4	1.403428
B1	O5	1.509302
B1	F2	1.408831
O5	H7	1.026230
O5	H6	1.035056
H8	O16	0.959826
H9	O18	0.990274
O10	H11	0.960374
O10	H14	0.991029
O12	H15	0.970884
O12	H13	0.980208
O16	H17	0.999567
O18	H19	0.958532
O20	H21	0.969179
O20	H22	0.963068
O23	H24	0.959203
O23	H25	0.973423
O26	H27	0.975510
O26	H28	0.961468

Total SCF energy

	Value	Units
Total Energy	-934.27104001	Eh
Nuclear Repulsion	946.74967394	Eh
Electronic Energy	-1881.02071395	Eh
One Electron Energy	-3181.44864755	Eh
Two Electron Energy	1300.42793360	Eh
Potential Energy	-1862.89711145	Eh
Kinetic Energy	928.62607144	Eh
Virial Ratio	2.00607884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97456	4.73128	-0.24328
y	19.76867	-18.19831	1.57036
z	1.11002	-1.40876	-0.29873
μ [Debye]			4.10992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27104001	Eh
Dispersion correction	-0.01161442	Eh
Final Single Point Energy	-934.18261305	Eh
Nuclear Repulsion	946.74967394	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.526970	-1.741026	0.026774
F	-0.389470	-0.961966	-0.710082
F	0.035744	-2.994886	0.246904
F	1.752236	-1.750424	-0.656029
O	0.780565	-1.076865	1.356751
H	1.075826	-0.086639	1.288557
H	0.013000	-1.165206	2.033801
H	-1.159446	3.324441	1.267844
H	-0.773198	2.374710	-2.253052
O	-1.212057	-1.178544	2.907917
H	-1.578173	-2.062918	2.973929
O	1.418199	1.340512	1.051734
H	0.576750	1.828675	0.935624
H	-1.858871	-0.638815	2.384685
H	1.880680	1.371206	0.198184
O	-1.049670	2.524868	0.748746
H	-1.174759	2.782336	-0.210387
O	-1.260703	3.089719	-1.770489
H	-2.127147	3.144873	-2.176953
O	0.027398	1.057546	-2.886692
H	0.960993	1.087701	-2.625428
H	-0.297471	0.261748	-2.451322
O	2.516865	0.722070	-1.517799
H	3.432258	0.805001	-1.792055
H	2.373080	-0.217539	-1.312364
O	-2.644195	0.276794	1.214537
H	-2.162046	1.120742	1.129012
H	-2.446318	-0.191718	0.398711

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	F3	1.364524
B1	F4	1.402706
B1	O5	1.508065
B1	F2	1.410586
O5	H7	1.027306
O5	H6	1.035556
H8	O16	0.959599
H9	O18	0.990841
O10	H11	0.959435
O10	H14	0.991689
O12	H15	0.971277
O12	H13	0.979705
O16	H17	1.000936
O18	H19	0.958635
O20	H21	0.969932
O20	H22	0.963525
O23	H24	0.959186
O23	H25	0.972493
O26	H27	0.975720
O26	H28	0.961369

Total SCF energy

	Value	Units
Total Energy	-934.27091187	Eh
Nuclear Repulsion	946.29986719	Eh
Electronic Energy	-1880.57077906	Eh
One Electron Energy	-3180.57316265	Eh
Two Electron Energy	1300.00238359	Eh
Potential Energy	-1862.88902749	Eh
Kinetic Energy	928.61811562	Eh
Virial Ratio	2.00608732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11729	4.86128	-0.25601
y	19.88370	-18.28659	1.59711
z	1.02705	-1.35527	-0.32822
μ [Debye]			4.19515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27091187	Eh
Dispersion correction	-0.01160455	Eh
Final Single Point Energy	-934.18256527	Eh
Nuclear Repulsion	946.29986719	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.531346	-1.743451	0.028830
F	-0.383039	-0.965327	-0.712054
F	0.039290	-2.996855	0.248780
F	1.758595	-1.754491	-0.649902
O	0.782039	-1.079111	1.359382
H	1.076643	-0.089285	1.291183
H	0.012614	-1.166435	2.034265
H	-1.158551	3.325630	1.269289
H	-0.775393	2.373743	-2.251469
O	-1.214496	-1.175538	2.904462
H	-1.581652	-2.059629	2.974125
O	1.418256	1.338112	1.052735
H	0.577130	1.826976	0.936903
H	-1.859956	-0.637775	2.377454
H	1.879601	1.367567	0.198579
O	-1.048846	2.526486	0.749480
H	-1.174511	2.784458	-0.209481
O	-1.260236	3.090694	-1.768751
H	-2.127311	3.147940	-2.173574
O	0.023232	1.056569	-2.886488
H	0.956099	1.087249	-2.622662
H	-0.302059	0.260546	-2.452227
O	2.510709	0.721697	-1.522051
H	3.425704	0.811174	-1.795440
H	2.375034	-0.217720	-1.309675
O	-2.642812	0.279609	1.208795
H	-2.159672	1.123334	1.125336
H	-2.440739	-0.189856	0.394471

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	F3	1.364375
B1	F4	1.402476
B1	O5	1.508166
B1	F2	1.410846
O5	H7	1.027184
O5	H6	1.034987
H8	O16	0.959619
H9	O18	0.991014
O10	H11	0.959830
O10	H14	0.991738
O12	H15	0.971231
O12	H13	0.979744
O16	H17	1.000973
O18	H19	0.958633
O20	H21	0.969941
O20	H22	0.963353
O23	H24	0.959147
O23	H25	0.972633
O26	H27	0.975839
O26	H28	0.961434

Total SCF energy

	Value	Units
Total Energy	-934.27091381	Eh
Nuclear Repulsion	946.30726554	Eh
Electronic Energy	-1880.57817935	Eh
One Electron Energy	-3180.58506339	Eh
Two Electron Energy	1300.00688404	Eh
Potential Energy	-1862.89054213	Eh
Kinetic Energy	928.61962833	Eh
Virial Ratio	2.00608568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15869	4.90303	-0.25566
y	19.91159	-18.30764	1.60394
z	1.01706	-1.33849	-0.32143
μ [Debye]			4.20843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27091381	Eh
Dispersion correction	-0.01160598	Eh
Final Single Point Energy	-934.18254592	Eh
Nuclear Repulsion	946.30726554	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.541009	-1.747676	0.033091
F	-0.370124	-0.972875	-0.714878
F	0.048501	-3.000430	0.250522
F	1.774067	-1.758409	-0.634502
O	0.783816	-1.082963	1.365807
H	1.077373	-0.094527	1.297038
H	0.010888	-1.167905	2.036231
H	-1.156507	3.327310	1.273948
H	-0.780059	2.371569	-2.246557
O	-1.220232	-1.169593	2.897617
H	-1.591092	-2.052749	2.970959
O	1.417734	1.333199	1.055046
H	0.577424	1.824303	0.941407
H	-1.861746	-0.631723	2.365812
H	1.877525	1.363267	0.200537
O	-1.046735	2.529184	0.752373
H	-1.172005	2.790005	-0.205643
O	-1.259233	3.093167	-1.764584
H	-2.127783	3.154404	-2.165515
O	0.013472	1.052696	-2.883078
H	0.946032	1.081596	-2.618210
H	-0.313366	0.255238	-2.453678
O	2.501007	0.723627	-1.526575
H	3.413754	0.818505	-1.804509
H	2.371720	-0.216951	-1.314291
O	-2.637206	0.283185	1.193594
H	-2.154645	1.128103	1.114522
H	-2.426625	-0.187469	0.381893

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	F3	1.363537
B1	F4	1.402222
B1	O5	1.508950
B1	F2	1.410651
O5	H7	1.026694
O5	H6	1.033398
H8	O16	0.959737
H9	O18	0.991267
O10	H11	0.960667
O10	H14	0.991797
O12	H15	0.970823
O12	H13	0.979907
O16	H17	1.000757
O18	H19	0.958580
O20	H21	0.969875
O20	H22	0.962885
O23	H24	0.958831
O23	H25	0.972865
O26	H27	0.976219
O26	H28	0.961623

Total SCF energy

	Value	Units
Total Energy	-934.27092994	Eh
Nuclear Repulsion	946.51647573	Eh
Electronic Energy	-1880.78740567	Eh
One Electron Energy	-3181.00294044	Eh
Two Electron Energy	1300.21553477	Eh
Potential Energy	-1862.89609071	Eh
Kinetic Energy	928.62516077	Eh
Virial Ratio	2.00607971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.26086	4.99376	-0.26710
y	19.95672	-18.34263	1.61409
z	0.97792	-1.30299	-0.32507
μ [Debye]			4.23976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27092994	Eh
Dispersion correction	-0.01161236	Eh
Final Single Point Energy	-934.18248647	Eh
Nuclear Repulsion	946.51647573	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.550383	-1.753253	0.037769
F	-0.358324	-0.980920	-0.715065
F	0.058407	-3.006232	0.252945
F	1.787633	-1.760843	-0.621775
O	0.784395	-1.086021	1.371696
H	1.078223	-0.098302	1.301598
H	0.007395	-1.168262	2.038092
H	-1.155109	3.328527	1.280127
H	-0.784330	2.371121	-2.242568
O	-1.227402	-1.164971	2.893215
H	-1.601343	-2.046558	2.966821
O	1.418354	1.331172	1.056850
H	0.578623	1.823366	0.945099
H	-1.864919	-0.625470	2.357843
H	1.876390	1.361687	0.201466
O	-1.043875	2.531722	0.756800
H	-1.167717	2.794880	-0.200825
O	-1.258546	3.095591	-1.760032
H	-2.128240	3.160933	-2.157845
O	0.002538	1.049183	-2.880444
H	0.935291	1.076894	-2.615494
H	-0.324842	0.250102	-2.454747
O	2.492089	0.723862	-1.532755
H	3.403182	0.824011	-1.815195
H	2.371106	-0.216472	-1.314315
O	-2.630428	0.284035	1.177000
H	-2.150699	1.131399	1.103323
H	-2.411330	-0.185328	0.366786

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	F3	1.363194
B1	F4	1.402085
B1	O5	1.509742
B1	F2	1.410321
O5	H6	1.032878
O5	H7	1.026926
H8	O16	0.959762
H9	O18	0.991251
O10	H11	0.960440
O10	H14	0.992024
O12	H15	0.970778
O12	H13	0.979740
O16	H17	1.000817
O18	H19	0.958589
O20	H21	0.970049
O20	H22	0.962770
O23	H24	0.959110
O23	H25	0.972924
O26	H27	0.976521
O26	H28	0.961640

Total SCF energy

	Value	Units
Total Energy	-934.27090896	Eh
Nuclear Repulsion	946.54982415	Eh
Electronic Energy	-1880.82073310	Eh
One Electron Energy	-3181.07281186	Eh
Two Electron Energy	1300.25207875	Eh
Potential Energy	-1862.89577892	Eh
Kinetic Energy	928.62486996	Eh
Virial Ratio	2.00608000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35529	5.07783	-0.27746
y	20.01172	-18.38444	1.62728
z	0.93680	-1.26454	-0.32774
μ [Debye]			4.27781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27090896	Eh
Dispersion correction	-0.01161472	Eh
Final Single Point Energy	-934.18242724	Eh
Nuclear Repulsion	946.54982415	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.560328	-1.759332	0.043824
F	-0.347460	-0.992186	-0.714826
F	0.072829	-3.014130	0.257951
F	1.801634	-1.760686	-0.608120
O	0.783417	-1.087763	1.378369
H	1.078354	-0.100800	1.306314
H	0.001545	-1.166962	2.040088
H	-1.153965	3.330533	1.287715
H	-0.790929	2.370106	-2.237992
O	-1.237984	-1.159439	2.888996
H	-1.611143	-2.040712	2.964672
O	1.420506	1.331102	1.059254
H	0.581157	1.824523	0.951590
H	-1.871873	-0.624450	2.344389
H	1.874834	1.362886	0.202012
O	-1.039147	2.535519	0.762461
H	-1.163405	2.799832	-0.194750
O	-1.257110	3.099153	-1.754691
H	-2.128233	3.170395	-2.148412
O	-0.009946	1.045256	-2.877496
H	0.923504	1.069948	-2.613879
H	-0.338119	0.244749	-2.455145
O	2.485274	0.724554	-1.537339
H	3.393432	0.824506	-1.829354
H	2.366807	-0.215551	-1.318578
O	-2.623835	0.285306	1.155917
H	-2.143705	1.133271	1.091309
H	-2.389927	-0.184052	0.349724

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	F3	1.363093
B1	F4	1.402096
B1	O5	1.510558
B1	F2	1.410015
O5	H6	1.032606
O5	H7	1.027360
H8	O16	0.959751
H9	O18	0.991168
O10	H11	0.960009
O10	H14	0.992283
O12	H15	0.970715
O12	H13	0.979573
O16	H17	1.000777
O18	H19	0.958617
O20	H21	0.970274
O20	H22	0.962751
O23	H24	0.959174
O23	H25	0.972465
O26	H27	0.976598
O26	H28	0.961747

Total SCF energy

	Value	Units
Total Energy	-934.27085643	Eh
Nuclear Repulsion	946.43209006	Eh
Electronic Energy	-1880.70294649	Eh
One Electron Energy	-3180.82791939	Eh
Two Electron Energy	1300.12497290	Eh
Potential Energy	-1862.89383561	Eh
Kinetic Energy	928.62297919	Eh
Virial Ratio	2.00608199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46164	5.16976	-0.29188
y	20.06329	-18.43303	1.63027
z	0.87932	-1.21541	-0.33609
μ [Debye]			4.29550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27085643	Eh
Dispersion correction	-0.01161534	Eh
Final Single Point Energy	-934.18236838	Eh
Nuclear Repulsion	946.43209006	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.562929	-1.761855	0.046972
F	-0.347536	-0.999751	-0.713653
F	0.081228	-3.018617	0.263829
F	1.804187	-1.759048	-0.604870
O	0.782114	-1.086473	1.380244
H	1.078926	-0.100214	1.306951
H	-0.000720	-1.164273	2.040861
H	-1.154022	3.330397	1.293269
H	-0.792737	2.371337	-2.235556
O	-1.242925	-1.158331	2.887178
H	-1.616912	-2.039345	2.962630
O	1.422286	1.332731	1.060229
H	0.583551	1.827403	0.953554
H	-1.875227	-0.623237	2.341230
H	1.876133	1.365042	0.202943
O	-1.037112	2.537470	0.765360
H	-1.159634	2.804398	-0.191227
O	-1.256762	3.101257	-1.752017
H	-2.128151	3.173851	-2.144653
O	-0.016271	1.043348	-2.876910
H	0.917642	1.068136	-2.615075
H	-0.343212	0.242784	-2.453793
O	2.482997	0.723669	-1.540684
H	3.389948	0.821759	-1.836462
H	2.365582	-0.215399	-1.316892
O	-2.620225	0.282085	1.144159
H	-2.142068	1.131488	1.085611
H	-2.377198	-0.185177	0.339566

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	F3	1.363273
B1	F4	1.402008
B1	O5	1.510562
B1	F2	1.410071
O5	H6	1.032558
O5	H7	1.027276
H8	O16	0.959734
H9	O18	0.990915
O10	H11	0.960075
O10	H14	0.992064
O12	H15	0.970546
O12	H13	0.979569
O16	H17	1.000660
O18	H19	0.958515
O20	H21	0.970240
O20	H22	0.962715
O23	H24	0.958992
O23	H25	0.972480
O26	H27	0.976498
O26	H28	0.961647

Total SCF energy

	Value	Units
Total Energy	-934.27083938	Eh
Nuclear Repulsion	946.32993627	Eh
Electronic Energy	-1880.60077565	Eh
One Electron Energy	-3180.61822257	Eh
Two Electron Energy	1300.01744692	Eh
Potential Energy	-1862.89474063	Eh
Kinetic Energy	928.62390125	Eh
Virial Ratio	2.00608097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48611	5.19390	-0.29221
y	20.09486	-18.45825	1.63660
z	0.85568	-1.18694	-0.33126
μ [Debye]			4.30877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27083938	Eh
Dispersion correction	-0.01161407	Eh
Final Single Point Energy	-934.18237504	Eh
Nuclear Repulsion	946.32993627	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.566909	-1.766441	0.051751
F	-0.348056	-1.012780	-0.712627
F	0.093812	-3.025812	0.273519
F	1.808153	-1.758252	-0.599775
O	0.780468	-1.084726	1.382518
H	1.078293	-0.099126	1.308635
H	-0.003770	-1.162324	2.041064
H	-1.153963	3.332240	1.299702
H	-0.796043	2.373239	-2.231784
O	-1.249127	-1.155191	2.884200
H	-1.622627	-2.036320	2.962093
O	1.425067	1.333984	1.061740
H	0.587654	1.831042	0.955835
H	-1.879721	-0.623320	2.333370
H	1.879025	1.366981	0.204728
O	-1.032770	2.541410	0.769755
H	-1.158479	2.808325	-0.186284
O	-1.255475	3.105446	-1.747592
H	-2.127525	3.181187	-2.138291
O	-0.024537	1.041538	-2.874945
H	0.910130	1.065562	-2.615956
H	-0.350015	0.240212	-2.451983
O	2.477964	0.722121	-1.544548
H	3.383113	0.820208	-1.846502
H	2.363752	-0.216340	-1.315279
O	-2.615289	0.278804	1.127080
H	-2.141980	1.130950	1.074450
H	-2.358195	-0.187390	0.326144

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	F3	1.363458
B1	F4	1.401870
B1	O5	1.510392
B1	F2	1.410475
O5	H6	1.032262
O5	H7	1.027002
H8	O16	0.959658
H9	O18	0.990781
O10	H11	0.960186
O10	H14	0.991942
O12	H15	0.970379
O12	H13	0.979563
O16	H17	1.000528
O18	H19	0.958569
O20	H21	0.970183
O20	H22	0.962786
O23	H24	0.959214
O23	H25	0.972789
O26	H27	0.976189
O26	H28	0.961734

Total SCF energy

	Value	Units
Total Energy	-934.27081716	Eh
Nuclear Repulsion	946.17530475	Eh
Electronic Energy	-1880.44612191	Eh
One Electron Energy	-3180.30227596	Eh
Two Electron Energy	1299.85615406	Eh
Potential Energy	-1862.89125253	Eh
Kinetic Energy	928.62043537	Eh
Virial Ratio	2.00608471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52710	5.23238	-0.29472
y	20.14695	-18.50358	1.64336
z	0.81471	-1.14436	-0.32965
μ [Debye]			4.32567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27081716	Eh
Dispersion correction	-0.01161206	Eh
Final Single Point Energy	-934.1823779	Eh
Nuclear Repulsion	946.17530475	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF22_orca
B	0.566909	-1.766441	0.051751
F	-0.348056	-1.012780	-0.712627
F	0.093812	-3.025812	0.273519
F	1.808153	-1.758252	-0.599775
O	0.780468	-1.084726	1.382518
H	1.078293	-0.099126	1.308635
H	-0.003770	-1.162324	2.041064
H	-1.153963	3.332240	1.299702
H	-0.796043	2.373239	-2.231784
O	-1.249127	-1.155191	2.884200
H	-1.622627	-2.036320	2.962093
O	1.425067	1.333984	1.061740
H	0.587654	1.831042	0.955835
H	-1.879721	-0.623320	2.333370
H	1.879025	1.366981	0.204728
O	-1.032770	2.541410	0.769755
H	-1.158479	2.808325	-0.186284
O	-1.255475	3.105446	-1.747592
H	-2.127525	3.181187	-2.138291
O	-0.024537	1.041538	-2.874945
H	0.910130	1.065562	-2.615956
H	-0.350015	0.240212	-2.451983
O	2.477964	0.722121	-1.544548
H	3.383113	0.820208	-1.846502
H	2.363752	-0.216340	-1.315279
O	-2.615289	0.278804	1.127080
H	-2.141980	1.130950	1.074450
H	-2.358195	-0.187390	0.326144

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	F3	1.363458
B1	F4	1.401870
B1	O5	1.510392
B1	F2	1.410475
O5	H6	1.032262
O5	H7	1.027002
H8	O16	0.959658
H9	O18	0.990781
O10	H11	0.960186
O10	H14	0.991942
O12	H15	0.970379
O12	H13	0.979563
O16	H17	1.000528
O18	H19	0.958569
O20	H21	0.970183
O20	H22	0.962786
O23	H24	0.959214
O23	H25	0.972789
O26	H27	0.976189
O26	H28	0.961734

Total SCF energy

	Value	Units
Total Energy	-934.27082932	Eh
Nuclear Repulsion	946.17530475	Eh
Electronic Energy	-1880.44613406	Eh
One Electron Energy	-3180.30299076	Eh
Two Electron Energy	1299.85685670	Eh
Potential Energy	-1862.89200990	Eh
Kinetic Energy	928.62118058	Eh
Virial Ratio	2.00608391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52710	5.23235	-0.29475
y	20.14695	-18.50365	1.64329
z	0.81471	-1.14436	-0.32965
μ [Debye]			4.32551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27082932	Eh
Dispersion correction	-0.01161206	Eh
Final Single Point Energy	-934.18239006	Eh
Nuclear Repulsion	946.17530475	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495745
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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