/8H2O/8h2O-BF3/water CONF9

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.531269	-1.755052	0.528572
F	-0.154093	-1.449775	-0.652645
F	-0.100502	-2.824644	1.173920
F	1.866486	-2.067503	0.249334
O	0.523257	-0.582239	1.449690
H	1.198565	0.175137	1.179306
H	-0.429345	-0.159057	1.531458
H	0.317708	3.414430	1.949188
H	-1.058781	1.853512	-1.241994
O	-1.765957	0.416411	1.552173
H	-1.731768	1.078333	0.825860
O	2.140637	1.220859	0.799174
H	1.636981	2.065864	0.896801
H	-2.351185	-0.302073	1.215702
H	2.271019	1.111752	-0.165283
O	0.614996	3.437002	1.032617
H	-0.144476	3.101524	0.511930
O	-1.414963	2.262983	-0.411273
H	-2.173358	2.791772	-0.680036
O	-0.429225	1.117328	-2.610688
H	0.527477	1.032606	-2.425271
H	-0.756767	0.214950	-2.550538
O	2.252347	0.808839	-1.950978
H	2.913598	1.279008	-2.478444
H	2.466832	-0.127539	-2.076281
O	-3.278725	-1.677267	0.537247
H	-2.858590	-2.431153	0.965872
H	-2.979671	-1.732534	-0.380491

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	1.399870
B1	O5	1.491312
B1	F4	1.399430
B1	F2	1.399353
O5	H6	1.050127
O5	H7	1.045571
H8	O16	0.963842
H9	O18	0.992285
O10	H11	0.983280
O10	H14	0.985862
O12	H13	0.988551
O12	H15	0.979327
O16	H17	0.980030
O18	H19	0.962816
O20	H22	0.961867
O20	H21	0.978180
O23	H25	0.968766
O23	H24	0.967746
O26	H27	0.963627
O26	H28	0.966815

Solvation input


CPCM Dielectric	-0.08475327Eh
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	-934.31184032	Eh
Nuclear Repulsion	939.70595051	Eh
Electronic Energy	-1874.01779083	Eh
One Electron Energy	-3167.95847752	Eh
Two Electron Energy	1293.94068669	Eh
Potential Energy	-1862.77289670	Eh
Kinetic Energy	928.46105637	Eh
Virial Ratio	2.00630159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.49946	4.82194	-0.67751
y	20.60843	-18.50861	2.09982
z	-5.14992	2.38264	-2.76727
μ [Debye]			8.99598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31184032	Eh
Dispersion correction	-0.01151568	Eh
Final Single Point Energy	-934.23056611	Eh
CPCM Dielectric	-0.08475327	Eh
Nuclear Repulsion	939.70595051	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.534936	-1.764655	0.522801
F	-0.137067	-1.469522	-0.666597
F	-0.103271	-2.822791	1.170900
F	1.865193	-2.081252	0.254045
O	0.522362	-0.584397	1.440047
H	1.201313	0.170769	1.177344
H	-0.428433	-0.155588	1.526080
H	0.310802	3.415390	1.940124
H	-1.069166	1.850870	-1.238665
O	-1.767051	0.413740	1.548620
H	-1.730726	1.089006	0.833061
O	2.133919	1.218906	0.801463
H	1.628688	2.063335	0.899061
H	-2.351445	-0.297050	1.202334
H	2.265422	1.111421	-0.162175
O	0.614392	3.438216	1.026918
H	-0.143425	3.103527	0.504001
O	-1.417080	2.266056	-0.407962
H	-2.176424	2.794768	-0.673454
O	-0.425764	1.122386	-2.607315
H	0.531435	1.038679	-2.426919
H	-0.754143	0.219550	-2.547422
O	2.256906	0.805388	-1.946364
H	2.910054	1.281335	-2.472849
H	2.471833	-0.126280	-2.074709
O	-3.278522	-1.675713	0.548485
H	-2.852114	-2.429258	0.970119
H	-2.978876	-1.723322	-0.366025

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	1.395347
B1	O5	1.494827
B1	F4	1.393574
B1	F2	1.397626
O5	H6	1.048934
O5	H7	1.046561
H8	O16	0.962618
H9	O18	0.991711
O10	H11	0.984545
O10	H14	0.983185
O12	H13	0.988860
O12	H15	0.978491
O16	H17	0.979666
O18	H19	0.962614
O20	H22	0.962566
O20	H21	0.977640
O23	H25	0.964713
O23	H24	0.964528
O26	H27	0.963031
O26	H28	0.963526

Solvation input


CPCM Dielectric	-0.08493987Eh
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	-934.31203939	Eh
Nuclear Repulsion	939.82076789	Eh
Electronic Energy	-1874.13280727	Eh
One Electron Energy	-3168.15208062	Eh
Two Electron Energy	1294.01927334	Eh
Potential Energy	-1862.81582185	Eh
Kinetic Energy	928.50378247	Eh
Virial Ratio	2.00625550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.53900	4.85146	-0.68754
y	20.71887	-18.58093	2.13794
z	-5.11243	2.33750	-2.77493
μ [Debye]			9.07381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31203939	Eh
Dispersion correction	-0.01151482	Eh
Final Single Point Energy	-934.23086055	Eh
CPCM Dielectric	-0.08493987	Eh
Nuclear Repulsion	939.82076789	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.541650	-1.782887	0.515911
F	-0.115969	-1.496444	-0.681984
F	-0.103303	-2.829463	1.166745
F	1.869131	-2.097661	0.262320
O	0.518793	-0.590942	1.425321
H	1.194801	0.167157	1.165181
H	-0.433157	-0.164366	1.517922
H	0.302316	3.419055	1.928646
H	-1.068134	1.865293	-1.234063
O	-1.763854	0.419431	1.543681
H	-1.729069	1.089754	0.823013
O	2.124395	1.216374	0.805848
H	1.618190	2.061227	0.899572
H	-2.351200	-0.292856	1.209767
H	2.262660	1.109742	-0.156543
O	0.612127	3.439490	1.018030
H	-0.146351	3.107633	0.494192
O	-1.423853	2.272660	-0.403500
H	-2.183877	2.800120	-0.669107
O	-0.424427	1.127338	-2.601752
H	0.532924	1.045128	-2.424035
H	-0.753351	0.224566	-2.539906
O	2.262150	0.802181	-1.939930
H	2.907793	1.286636	-2.464440
H	2.477787	-0.126266	-2.073183
O	-3.275328	-1.667603	0.560869
H	-2.843691	-2.420300	0.978373
H	-2.975424	-1.711438	-0.351987

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	1.390996
B1	O5	1.499427
B1	F4	1.387659
B1	F2	1.396232
O5	H6	1.048510
O5	H7	1.047259
H8	O16	0.962092
H9	O18	0.991120
O10	H11	0.984838
O10	H14	0.981747
O12	H13	0.989345
O12	H15	0.978102
O16	H17	0.979706
O18	H19	0.962496
O20	H22	0.962815
O20	H21	0.977171
O23	H25	0.962429
O23	H24	0.962633
O26	H27	0.962898
O26	H28	0.961858

Solvation input


CPCM Dielectric	-0.08499225Eh
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	-934.31214154	Eh
Nuclear Repulsion	939.67179670	Eh
Electronic Energy	-1873.98393824	Eh
One Electron Energy	-3167.83697969	Eh
Two Electron Energy	1293.85304145	Eh
Potential Energy	-1862.85470379	Eh
Kinetic Energy	928.54256225	Eh
Virial Ratio	2.00621359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60925	4.90440	-0.70486
y	20.87701	-18.71275	2.16426
z	-5.07310	2.28661	-2.78649
μ [Debye]			9.14532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31214154	Eh
Dispersion correction	-0.01151251	Eh
Final Single Point Energy	-934.23105422	Eh
CPCM Dielectric	-0.08499225	Eh
Nuclear Repulsion	939.6717967	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.547819	-1.797344	0.511050
F	-0.097002	-1.514415	-0.694676
F	-0.105300	-2.838228	1.160403
F	1.876927	-2.112120	0.273966
O	0.516181	-0.598560	1.415434
H	1.194035	0.160920	1.161894
H	-0.434767	-0.169767	1.507015
H	0.297565	3.423794	1.920648
H	-1.077234	1.867747	-1.231500
O	-1.761418	0.421525	1.541216
H	-1.728589	1.099786	0.827073
O	2.117446	1.215145	0.806776
H	1.609796	2.059828	0.897944
H	-2.354551	-0.285921	1.205844
H	2.261026	1.109025	-0.155008
O	0.610296	3.440773	1.010650
H	-0.149858	3.111433	0.486813
O	-1.429067	2.278553	-0.401335
H	-2.189901	2.805975	-0.665068
O	-0.423095	1.131406	-2.596854
H	0.533455	1.048561	-2.417121
H	-0.753194	0.229325	-2.533377
O	2.266021	0.800725	-1.936092
H	2.909061	1.291003	-2.458829
H	2.483018	-0.127362	-2.073217
O	-3.275089	-1.662942	0.569141
H	-2.836800	-2.412312	0.986134
H	-2.973068	-1.702948	-0.343944

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	1.396287
B1	O5	1.501997
B1	F4	1.386298
B1	F3	1.389843
O5	H6	1.049085
O5	H7	1.047164
H8	O16	0.962385
H9	O18	0.990819
O10	H11	0.985452
O10	H14	0.982222
O12	H13	0.989702
O12	H15	0.978215
O16	H17	0.980155
O18	H19	0.962599
O20	H22	0.962676
O20	H21	0.976809
O23	H25	0.962931
O23	H24	0.962874
O26	H27	0.963087
O26	H28	0.962570

Solvation input


CPCM Dielectric	-0.08518878Eh
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	-934.31212286	Eh
Nuclear Repulsion	939.11116162	Eh
Electronic Energy	-1873.42328448	Eh
One Electron Energy	-3166.72030060	Eh
Two Electron Energy	1293.29701613	Eh
Potential Energy	-1862.85683057	Eh
Kinetic Energy	928.54470771	Eh
Virial Ratio	2.00621124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.67837	4.95504	-0.72332
y	21.01324	-18.81633	2.19692
z	-5.04184	2.25420	-2.78764
μ [Debye]			9.20699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31212286	Eh
Dispersion correction	-0.01150357	Eh
Final Single Point Energy	-934.23113662	Eh
CPCM Dielectric	-0.08518878	Eh
Nuclear Repulsion	939.11116162	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.560612	-1.818948	0.504553
F	-0.063272	-1.546517	-0.715533
F	-0.103042	-2.854528	1.151333
F	1.895313	-2.133097	0.295783
O	0.512135	-0.610474	1.399536
H	1.189299	0.152468	1.151967
H	-0.438135	-0.180531	1.487621
H	0.292504	3.433193	1.909517
H	-1.085977	1.879810	-1.227171
O	-1.757090	0.426150	1.537339
H	-1.727738	1.107945	0.826232
O	2.107916	1.212714	0.808166
H	1.597111	2.056450	0.895281
H	-2.360312	-0.276669	1.207093
H	2.259333	1.106747	-0.152762
O	0.606922	3.442154	0.999533
H	-0.157284	3.117150	0.477456
O	-1.439898	2.290076	-0.397884
H	-2.201375	2.816879	-0.661334
O	-0.424127	1.135564	-2.586111
H	0.531733	1.051719	-2.404503
H	-0.755332	0.234372	-2.518682
O	2.270470	0.798991	-1.930164
H	2.911536	1.296324	-2.449787
H	2.490166	-0.128585	-2.073408
O	-3.276079	-1.651578	0.578859
H	-2.829145	-2.395545	0.996988
H	-2.972554	-1.688551	-0.334925

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	1.397161
B1	O5	1.504578
B1	F4	1.386976
B1	F3	1.389672
O5	H6	1.049725
O5	H7	1.046720
H8	O16	0.962814
H9	O18	0.990603
O10	H11	0.985586
O10	H14	0.983308
O12	H13	0.990152
O12	H15	0.978539
O16	H17	0.980919
O18	H19	0.962691
O20	H22	0.962492
O20	H21	0.976565
O23	H25	0.963941
O23	H24	0.963490
O26	H27	0.963363
O26	H28	0.963585

Solvation input


CPCM Dielectric	-0.08566910Eh
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	-934.31199128	Eh
Nuclear Repulsion	937.97453798	Eh
Electronic Energy	-1872.28652926	Eh
One Electron Energy	-3164.43797952	Eh
Two Electron Energy	1292.15145026	Eh
Potential Energy	-1862.84445113	Eh
Kinetic Energy	928.53245985	Eh
Virial Ratio	2.00622437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82517	5.06368	-0.76148
y	21.22955	-18.98098	2.24858
z	-5.00482	2.21368	-2.79115
μ [Debye]			9.31369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31199128	Eh
Dispersion correction	-0.01148774	Eh
Final Single Point Energy	-934.23121303	Eh
CPCM Dielectric	-0.0856691	Eh
Nuclear Repulsion	937.97453798	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.569626	-1.827039	0.502981
F	-0.046721	-1.561911	-0.722523
F	-0.094555	-2.864280	1.148432
F	1.908254	-2.138086	0.304338
O	0.511922	-0.616377	1.392926
H	1.187007	0.148933	1.146588
H	-0.438754	-0.187311	1.478845
H	0.292719	3.438118	1.906149
H	-1.091640	1.884976	-1.225447
O	-1.754464	0.427023	1.535361
H	-1.727827	1.111073	0.826576
O	2.104262	1.211862	0.807400
H	1.592299	2.054998	0.893849
H	-2.361647	-0.273149	1.205682
H	2.257539	1.106084	-0.153368
O	0.604845	3.443032	0.995313
H	-0.161744	3.119404	0.475418
O	-1.445900	2.297139	-0.397172
H	-2.207191	2.823836	-0.661453
O	-0.426125	1.135394	-2.578700
H	0.529723	1.052092	-2.396595
H	-0.756500	0.234073	-2.509165
O	2.271224	0.798597	-1.928097
H	2.914622	1.295030	-2.445987
H	2.491559	-0.129151	-2.071299
O	-3.278909	-1.642846	0.580163
H	-2.831245	-2.385565	0.999536
H	-2.978694	-1.682236	-0.334765

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	1.397153
B1	O5	1.503674
B1	F4	1.388573
B1	F3	1.390544
O5	H6	1.049820
O5	H7	1.046549
H8	O16	0.962844
H9	O18	0.990665
O10	H11	0.985398
O10	H14	0.983667
O12	H13	0.990181
O12	H15	0.978651
O16	H17	0.981165
O18	H19	0.962714
O20	H22	0.962477
O20	H21	0.976600
O23	H25	0.964246
O23	H24	0.963648
O26	H27	0.963280
O26	H28	0.963729

Solvation input


CPCM Dielectric	-0.08598702Eh
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	-934.31191783	Eh
Nuclear Repulsion	937.40668429	Eh
Electronic Energy	-1871.71860213	Eh
One Electron Energy	-3163.29444345	Eh
Two Electron Energy	1291.57584132	Eh
Potential Energy	-1862.83564505	Eh
Kinetic Energy	928.52372721	Eh
Virial Ratio	2.00623376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93012	5.13943	-0.79069
y	21.31564	-19.04958	2.26606
z	-4.99389	2.20531	-2.78858
μ [Debye]			9.35175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31191783	Eh
Dispersion correction	-0.01147831	Eh
Final Single Point Energy	-934.23123919	Eh
CPCM Dielectric	-0.08598702	Eh
Nuclear Repulsion	937.40668429	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.578137	-1.829665	0.503975
F	-0.036599	-1.571440	-0.722811
F	-0.082508	-2.870484	1.150086
F	1.919376	-2.137336	0.307087
O	0.514678	-0.620005	1.389725
H	1.188510	0.146382	1.144099
H	-0.436209	-0.190869	1.473810
H	0.292511	3.440712	1.906107
H	-1.094028	1.890583	-1.224208
O	-1.751612	0.424687	1.533232
H	-1.727454	1.109170	0.825609
O	2.102893	1.212221	0.805096
H	1.590031	2.054596	0.891389
H	-2.360480	-0.274009	1.203406
H	2.256236	1.106089	-0.155697
O	0.602763	3.444050	0.994815
H	-0.164451	3.121997	0.474954
O	-1.451036	2.303217	-0.397089
H	-2.211821	2.829507	-0.663524
O	-0.429129	1.132368	-2.570466
H	0.527197	1.049824	-2.389836
H	-0.758367	0.230674	-2.499111
O	2.270323	0.797848	-1.926889
H	2.916535	1.291414	-2.444186
H	2.491197	-0.129850	-2.068786
O	-3.285420	-1.634726	0.577043
H	-2.838866	-2.378218	0.995922
H	-2.988719	-1.675021	-0.338782

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	1.396275
B1	O5	1.500619
B1	F4	1.390089
B1	F3	1.391839
O5	H6	1.049634
O5	H7	1.046620
H8	O16	0.962663
H9	O18	0.990882
O10	H11	0.984800
O10	H14	0.983708
O12	H13	0.989985
O12	H15	0.978724
O16	H17	0.981117
O18	H19	0.962685
O20	H22	0.962570
O20	H21	0.976729
O23	H25	0.964128
O23	H24	0.963739
O26	H27	0.963146
O26	H28	0.963530

Solvation input


CPCM Dielectric	-0.08623705Eh
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	-934.31190648	Eh
Nuclear Repulsion	937.10844117	Eh
Electronic Energy	-1871.42034764	Eh
One Electron Energy	-3162.69690425	Eh
Two Electron Energy	1291.27655661	Eh
Potential Energy	-1862.84087233	Eh
Kinetic Energy	928.52896585	Eh
Virial Ratio	2.00622807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02059	5.20998	-0.81061
y	21.35401	-19.07871	2.27531
z	-5.00483	2.21349	-2.79134
μ [Debye]			9.38254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31190648	Eh
Dispersion correction	-0.01147167	Eh
Final Single Point Energy	-934.23127431	Eh
CPCM Dielectric	-0.08623705	Eh
Nuclear Repulsion	937.10844117	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.582287	-1.829856	0.506226
F	-0.033093	-1.575367	-0.720466
F	-0.077114	-2.870050	1.155052
F	1.923577	-2.136575	0.308652
O	0.517745	-0.619783	1.388671
H	1.190207	0.146994	1.141257
H	-0.434024	-0.192279	1.472874
H	0.294178	3.443804	1.906851
H	-1.098102	1.889520	-1.223690
O	-1.749097	0.421632	1.531159
H	-1.726328	1.108712	0.826253
O	2.104109	1.212414	0.803771
H	1.590751	2.054157	0.891248
H	-2.359037	-0.275056	1.199587
H	2.256811	1.107112	-0.157292
O	0.602229	3.443932	0.994940
H	-0.166720	3.122855	0.477505
O	-1.452403	2.305804	-0.397166
H	-2.213290	2.831928	-0.663609
O	-0.431004	1.129710	-2.566484
H	0.525486	1.048963	-2.386201
H	-0.759298	0.227729	-2.493103
O	2.269321	0.796765	-1.926679
H	2.915226	1.290131	-2.444237
H	2.490222	-0.130489	-2.068861
O	-3.289325	-1.631036	0.572711
H	-2.844698	-2.376878	0.989400
H	-2.994922	-1.671070	-0.343415

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	1.395790
B1	O5	1.499050
B1	F4	1.390026
B1	F3	1.392045
O5	H6	1.049460
O5	H7	1.046764
H8	O16	0.962537
H9	O18	0.990941
O10	H11	0.984627
O10	H14	0.983535
O12	H13	0.989808
O12	H15	0.978800
O16	H17	0.980873
O18	H19	0.962677
O20	H22	0.962669
O20	H21	0.976676
O23	H25	0.963749
O23	H24	0.963571
O26	H27	0.963122
O26	H28	0.963101

Solvation input


CPCM Dielectric	-0.08637820Eh
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	-934.31191944	Eh
Nuclear Repulsion	937.11810624	Eh
Electronic Energy	-1871.43002568	Eh
One Electron Energy	-3162.72243318	Eh
Two Electron Energy	1291.29240750	Eh
Potential Energy	-1862.84924174	Eh
Kinetic Energy	928.53732230	Eh
Virial Ratio	2.00621903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06388	5.23859	-0.82529
y	21.36262	-19.08113	2.28148
z	-5.02723	2.23345	-2.79378
μ [Debye]			9.40516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31191944	Eh
Dispersion correction	-0.01146942	Eh
Final Single Point Energy	-934.23129186	Eh
CPCM Dielectric	-0.0863782	Eh
Nuclear Repulsion	937.11810624	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF9_orca
B	0.582287	-1.829856	0.506226
F	-0.033093	-1.575367	-0.720466
F	-0.077114	-2.870050	1.155052
F	1.923577	-2.136575	0.308652
O	0.517745	-0.619783	1.388671
H	1.190207	0.146994	1.141257
H	-0.434024	-0.192279	1.472874
H	0.294178	3.443804	1.906851
H	-1.098102	1.889520	-1.223690
O	-1.749097	0.421632	1.531159
H	-1.726328	1.108712	0.826253
O	2.104109	1.212414	0.803771
H	1.590751	2.054157	0.891248
H	-2.359037	-0.275056	1.199587
H	2.256811	1.107112	-0.157292
O	0.602229	3.443932	0.994940
H	-0.166720	3.122855	0.477505
O	-1.452403	2.305804	-0.397166
H	-2.213290	2.831928	-0.663609
O	-0.431004	1.129710	-2.566484
H	0.525486	1.048963	-2.386201
H	-0.759298	0.227729	-2.493103
O	2.269321	0.796765	-1.926679
H	2.915226	1.290131	-2.444237
H	2.490222	-0.130489	-2.068861
O	-3.289325	-1.631036	0.572711
H	-2.844698	-2.376878	0.989400
H	-2.994922	-1.671070	-0.343415

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	1.395790
B1	O5	1.499050
B1	F4	1.390026
B1	F3	1.392045
O5	H6	1.049460
O5	H7	1.046764
H8	O16	0.962537
H9	O18	0.990941
O10	H11	0.984627
O10	H14	0.983535
O12	H13	0.989808
O12	H15	0.978800
O16	H17	0.980873
O18	H19	0.962677
O20	H22	0.962669
O20	H21	0.976676
O23	H25	0.963749
O23	H24	0.963571
O26	H27	0.963122
O26	H28	0.963101

Solvation input


CPCM Dielectric	-0.08639143Eh
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	-934.31185276	Eh
Nuclear Repulsion	937.11810624	Eh
Electronic Energy	-1871.42995899	Eh
One Electron Energy	-3162.72158742	Eh
Two Electron Energy	1291.29162842	Eh
Potential Energy	-1862.84766868	Eh
Kinetic Energy	928.53581592	Eh
Virial Ratio	2.00622059

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06388	5.23869	-0.82518
y	21.36262	-19.08090	2.28171
z	-5.02723	2.23344	-2.79380
μ [Debye]			9.40549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31185276	Eh
Dispersion correction	-0.01146942	Eh
Final Single Point Energy	-934.23122517	Eh
CPCM Dielectric	-0.08639143	Eh
Nuclear Repulsion	937.11810624	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495957
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 )

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