/8H2O/8h2O-BF3/gas CONF33

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.505844	-1.359313	-0.123270
F	0.182762	-0.593498	-1.246442
F	-0.491115	-2.324804	0.087926
F	1.737562	-1.953991	-0.297188
O	0.576473	-0.494625	1.097617
H	1.295579	0.309403	1.040369
H	-0.305860	-0.147880	1.453304
H	0.730849	4.081387	0.432449
H	-2.136757	1.727151	-0.782474
O	-1.690409	0.446978	1.885528
H	-1.834356	1.236677	1.332075
O	2.183385	1.330178	0.879950
H	1.716115	2.089063	0.453568
H	-2.359514	-0.190101	1.597372
H	2.876120	1.015977	0.258433
O	0.722270	3.320593	-0.150523
H	-0.207482	3.029764	-0.195192
O	-1.925395	2.408076	-0.085950
H	-2.631287	3.057115	-0.124711
O	-2.476248	0.458828	-1.759722
H	-1.605864	0.110963	-1.984528
H	-2.869031	-0.230197	-1.199138
O	3.898366	0.053894	-0.822336
H	4.627090	-0.336078	-0.335157
H	3.295669	-0.676873	-1.001216
O	-3.049742	-1.500942	0.235715
H	-2.187999	-1.947999	0.166624
H	-3.707587	-2.192718	0.328690

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	F4	1.378774
B1	O5	1.497745
B1	F2	1.397272
B1	F3	1.403818
O5	H6	1.080209
O5	H7	1.012550
H8	O16	0.958508
H9	O18	0.996734
O10	H11	0.975016
O10	H14	0.967784
O12	H13	0.987952
O12	H15	0.982287
O16	H17	0.975200
O18	H19	0.959707
O20	H21	0.963907
O20	H22	0.971230
O23	H25	0.963982
O23	H24	0.959406
O26	H28	0.959145
O26	H27	0.973260

Total SCF energy

	Value	Units
Total Energy	-934.27061549	Eh
Nuclear Repulsion	945.44934370	Eh
Electronic Energy	-1879.71995919	Eh
One Electron Energy	-3179.27623624	Eh
Two Electron Energy	1299.55627705	Eh
Potential Energy	-1862.90863101	Eh
Kinetic Energy	928.63801551	Eh
Virial Ratio	2.00606544

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.65951	5.36127	-1.29824
y	15.88368	-15.08811	0.79556
z	3.19813	-2.80603	0.39210
μ [Debye]			3.99644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27061549	Eh
Dispersion correction	-0.0115902	Eh
Final Single Point Energy	-934.18115881	Eh
Nuclear Repulsion	945.4493437	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.507534	-1.356086	-0.126105
F	0.180441	-0.586459	-1.246256
F	-0.487568	-2.324790	0.082197
F	1.741065	-1.948063	-0.306665
O	0.577615	-0.495396	1.096795
H	1.296039	0.309897	1.040156
H	-0.305481	-0.149984	1.453612
H	0.727947	4.080020	0.432037
H	-2.139417	1.725462	-0.784086
O	-1.687323	0.447490	1.886233
H	-1.830573	1.237038	1.332083
O	2.183322	1.331585	0.880541
H	1.715107	2.088216	0.451369
H	-2.356385	-0.189451	1.596757
H	2.876572	1.016965	0.260091
O	0.720885	3.320059	-0.152051
H	-0.208314	3.027403	-0.197987
O	-1.925583	2.407350	-0.088306
H	-2.630479	3.057153	-0.125487
O	-2.477957	0.459199	-1.758381
H	-1.606806	0.109076	-1.978817
H	-2.871620	-0.228085	-1.196258
O	3.896474	0.050137	-0.817980
H	4.624205	-0.339073	-0.328898
H	3.294486	-0.681699	-0.995757
O	-3.048630	-1.501143	0.238220
H	-2.187452	-1.948982	0.165891
H	-3.708674	-2.190799	0.328848

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	F4	1.380086
B1	O5	1.497058
B1	F2	1.397875
B1	F3	1.404281
O5	H6	1.080665
O5	H7	1.013157
H8	O16	0.958514
H9	O18	0.997400
O10	H11	0.975187
O10	H14	0.968057
O12	H13	0.987879
O12	H15	0.982110
O16	H17	0.975279
O18	H19	0.959429
O20	H21	0.964408
O20	H22	0.971243
O23	H25	0.964146
O23	H24	0.959311
O26	H28	0.958904
O26	H27	0.973354

Total SCF energy

	Value	Units
Total Energy	-934.27076413	Eh
Nuclear Repulsion	945.65469828	Eh
Electronic Energy	-1879.92546241	Eh
One Electron Energy	-3179.67823268	Eh
Two Electron Energy	1299.75277026	Eh
Potential Energy	-1862.90305269	Eh
Kinetic Energy	928.63228855	Eh
Virial Ratio	2.00607181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.67694	5.36751	-1.30943
y	15.84596	-15.06187	0.78408
z	3.23891	-2.83561	0.40329
μ [Debye]			4.01254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27076413	Eh
Dispersion correction	-0.01159872	Eh
Final Single Point Energy	-934.18117579	Eh
Nuclear Repulsion	945.65469828	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.510078	-1.347019	-0.134898
F	0.175103	-0.568262	-1.248108
F	-0.479613	-2.323540	0.067229
F	1.747150	-1.933501	-0.329457
O	0.581416	-0.497503	1.093394
H	1.299667	0.309396	1.038678
H	-0.302155	-0.152261	1.452962
H	0.721377	4.074857	0.428361
H	-2.143752	1.721532	-0.788167
O	-1.678545	0.446353	1.885924
H	-1.822009	1.236317	1.331935
O	2.183727	1.333589	0.881639
H	1.713969	2.088491	0.450919
H	-2.349593	-0.189092	1.596443
H	2.876043	1.018553	0.260468
O	0.716295	3.316102	-0.157328
H	-0.212417	3.021869	-0.205881
O	-1.926851	2.404268	-0.091933
H	-2.628578	3.057134	-0.127735
O	-2.484029	0.460492	-1.753641
H	-1.611056	0.107278	-1.965910
H	-2.878909	-0.225090	-1.190264
O	3.897234	0.041906	-0.805864
H	4.618560	-0.349559	-0.309219
H	3.291017	-0.687948	-0.979852
O	-3.045902	-1.500698	0.243620
H	-2.187166	-1.951943	0.165719
H	-3.711639	-2.184650	0.332847

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	O5	1.495148
B1	F4	1.382809
B1	F2	1.399252
B1	F3	1.404969
O5	H6	1.081649
O5	H7	1.014485
H8	O16	0.958523
H9	O18	0.998958
O10	H11	0.975463
O10	H14	0.968450
O12	H13	0.987962
O12	H15	0.982040
O16	H17	0.975416
O18	H19	0.959133
O20	H21	0.965350
O20	H22	0.971260
O23	H24	0.959277
O23	H25	0.964602
O26	H28	0.958623
O26	H27	0.973200

Total SCF energy

	Value	Units
Total Energy	-934.27111485	Eh
Nuclear Repulsion	946.26901518	Eh
Electronic Energy	-1880.54013003	Eh
One Electron Energy	-3180.88980298	Eh
Two Electron Energy	1300.34967294	Eh
Potential Energy	-1862.89266829	Eh
Kinetic Energy	928.62155345	Eh
Virial Ratio	2.00608381

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71533	5.36987	-1.34547
y	15.75463	-14.98849	0.76613
z	3.35272	-2.91799	0.43473
μ [Debye]			4.08766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27111485	Eh
Dispersion correction	-0.01162112	Eh
Final Single Point Energy	-934.18120256	Eh
Nuclear Repulsion	946.26901518	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.510914	-1.339168	-0.143533
F	0.170427	-0.553089	-1.250498
F	-0.473390	-2.321714	0.053994
F	1.750199	-1.920435	-0.347343
O	0.584888	-0.499447	1.089467
H	1.302589	0.309208	1.037044
H	-0.298803	-0.153159	1.450074
H	0.715346	4.070149	0.423926
H	-2.153417	1.718302	-0.787526
O	-1.669970	0.445736	1.883625
H	-1.815809	1.235056	1.329190
O	2.182876	1.334810	0.881939
H	1.711721	2.084837	0.443901
H	-2.342272	-0.189813	1.597321
H	2.880857	1.018832	0.266797
O	0.713099	3.312157	-0.162696
H	-0.215020	3.015463	-0.212462
O	-1.927301	2.402742	-0.094481
H	-2.626168	3.059107	-0.126047
O	-2.489497	0.460650	-1.750139
H	-1.615533	0.107461	-1.958654
H	-2.884345	-0.223790	-1.185067
O	3.900990	0.036274	-0.793983
H	4.614219	-0.358935	-0.288154
H	3.289405	-0.689495	-0.967890
O	-3.044454	-1.499888	0.249348
H	-2.188496	-1.954445	0.163963
H	-3.713638	-2.180304	0.339842

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	O5	1.493617
B1	F4	1.383921
B1	F2	1.399723
B1	F3	1.404731
O5	H6	1.082481
O5	H7	1.015314
H8	O16	0.958479
H9	O18	0.999949
O10	H11	0.975548
O10	H14	0.968443
O12	H13	0.988132
O12	H15	0.982558
O16	H17	0.975658
O18	H19	0.959284
O20	H21	0.965419
O20	H22	0.971426
O23	H24	0.959557
O23	H25	0.964894
O26	H28	0.958625
O26	H27	0.972922

Total SCF energy

	Value	Units
Total Energy	-934.27137473	Eh
Nuclear Repulsion	946.87902171	Eh
Electronic Energy	-1881.15039644	Eh
One Electron Energy	-3182.10118608	Eh
Two Electron Energy	1300.95078964	Eh
Potential Energy	-1862.89126202	Eh
Kinetic Energy	928.61988728	Eh
Virial Ratio	2.00608590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.74300	5.36505	-1.37795
y	15.67150	-14.92214	0.74936
z	3.45485	-2.99276	0.46208
μ [Debye]			4.15630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27137473	Eh
Dispersion correction	-0.01164055	Eh
Final Single Point Energy	-934.18120198	Eh
Nuclear Repulsion	946.87902171	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.511131	-1.336717	-0.147297
F	0.168842	-0.548281	-1.251656
F	-0.471446	-2.320595	0.048622
F	1.750705	-1.916070	-0.353552
O	0.586183	-0.500144	1.087393
H	1.303481	0.309521	1.035843
H	-0.297515	-0.153070	1.447680
H	0.713868	4.067085	0.420014
H	-2.153248	1.718734	-0.787208
O	-1.666873	0.445458	1.882478
H	-1.813705	1.234782	1.328344
O	2.182848	1.334490	0.881619
H	1.711818	2.084710	0.443623
H	-2.339183	-0.190516	1.597464
H	2.882424	1.019104	0.267747
O	0.711757	3.308750	-0.166162
H	-0.216443	3.011903	-0.214896
O	-1.928790	2.402226	-0.092709
H	-2.626922	3.059388	-0.125404
O	-2.494240	0.461319	-1.748265
H	-1.620188	0.110376	-1.959242
H	-2.887240	-0.224147	-1.183186
O	3.905853	0.035159	-0.786754
H	4.614178	-0.364338	-0.277375
H	3.291218	-0.686979	-0.965310
O	-3.045099	-1.499828	0.251333
H	-2.189911	-1.955117	0.164105
H	-3.714088	-2.180084	0.344753

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	O5	1.493301
B1	F4	1.383739
B1	F2	1.399429
B1	F3	1.404229
O5	H6	1.082927
O5	H7	1.015475
H8	O16	0.958477
H9	O18	0.999936
O10	H11	0.975529
O10	H14	0.968347
O12	H13	0.988200
O12	H15	0.982707
O16	H17	0.975730
O18	H19	0.959333
O20	H21	0.965215
O20	H22	0.971405
O23	H24	0.959578
O23	H25	0.964957
O26	H28	0.958656
O26	H27	0.972750

Total SCF energy

	Value	Units
Total Energy	-934.27142188	Eh
Nuclear Repulsion	947.03931511	Eh
Electronic Energy	-1881.31073699	Eh
One Electron Energy	-3182.42303971	Eh
Two Electron Energy	1301.11230272	Eh
Potential Energy	-1862.89464595	Eh
Kinetic Energy	928.62322406	Eh
Virial Ratio	2.00608234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.74771	5.36313	-1.38458
y	15.64650	-14.89698	0.74951
z	3.48937	-3.02480	0.46457
μ [Debye]			4.17246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27142188	Eh
Dispersion correction	-0.0116451	Eh
Final Single Point Energy	-934.18121041	Eh
Nuclear Repulsion	947.03931511	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.511624	-1.334228	-0.154054
F	0.166999	-0.542794	-1.254244
F	-0.469622	-2.318099	0.040441
F	1.750487	-1.911653	-0.362771
O	0.588920	-0.501223	1.083347
H	1.307304	0.308785	1.032890
H	-0.294116	-0.151491	1.442521
H	0.714787	4.061600	0.410015
H	-2.160403	1.721302	-0.782835
O	-1.663072	0.445431	1.879186
H	-1.812628	1.235498	1.326771
O	2.182903	1.333779	0.881190
H	1.712166	2.083471	0.441678
H	-2.335661	-0.191356	1.597357
H	2.886535	1.018835	0.271495
O	0.710482	3.301519	-0.173943
H	-0.218549	3.006560	-0.218142
O	-1.931617	2.402724	-0.088726
H	-2.628712	3.061339	-0.117980
O	-2.503825	0.462326	-1.746784
H	-1.630943	0.115020	-1.966383
H	-2.893547	-0.224637	-1.181432
O	3.918284	0.035402	-0.771806
H	4.617478	-0.372572	-0.256831
H	3.299519	-0.679923	-0.962866
O	-3.048036	-1.500376	0.253495
H	-2.193302	-1.955491	0.164904
H	-3.714041	-2.182598	0.355591

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	O5	1.493664
B1	F4	1.382666
B1	F2	1.398411
B1	F3	1.403094
O5	H6	1.083852
O5	H7	1.015417
H8	O16	0.958514
H9	O18	0.999233
O10	H11	0.975569
O10	H14	0.968143
O12	H13	0.988333
O12	H15	0.982861
O16	H17	0.975732
O18	H19	0.959464
O20	H21	0.964763
O20	H22	0.971300
O23	H24	0.959434
O23	H25	0.964917
O26	H28	0.958860
O26	H27	0.972393

Total SCF energy

	Value	Units
Total Energy	-934.27136506	Eh
Nuclear Repulsion	947.03424925	Eh
Electronic Energy	-1881.30561431	Eh
One Electron Energy	-3182.43149837	Eh
Two Electron Energy	1301.12588406	Eh
Potential Energy	-1862.90405821	Eh
Kinetic Energy	928.63269315	Eh
Virial Ratio	2.00607202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75232	5.36396	-1.38836
y	15.61933	-14.86268	0.75665
z	3.54920	-3.07976	0.46945
μ [Debye]			4.19238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27136506	Eh
Dispersion correction	-0.01164263	Eh
Final Single Point Energy	-934.18122353	Eh
Nuclear Repulsion	947.03424925	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.512408	-1.331965	-0.158540
F	0.164851	-0.537650	-1.255865
F	-0.467489	-2.317726	0.034893
F	1.752034	-1.907239	-0.371308
O	0.590602	-0.502176	1.081453
H	1.308583	0.309054	1.031732
H	-0.292372	-0.153118	1.441055
H	0.715546	4.059968	0.403345
H	-2.162080	1.722911	-0.781611
O	-1.661320	0.445536	1.879009
H	-1.810855	1.235752	1.326742
O	2.183217	1.334149	0.881476
H	1.711919	2.080632	0.436823
H	-2.334264	-0.190996	1.597414
H	2.890579	1.018429	0.276378
O	0.710300	3.298276	-0.178582
H	-0.218968	3.003630	-0.220970
O	-1.934137	2.403383	-0.086597
H	-2.631382	3.061740	-0.114832
O	-2.511708	0.463956	-1.745254
H	-1.639283	0.117555	-1.968588
H	-2.898977	-0.224238	-1.179956
O	3.924715	0.034272	-0.763480
H	4.618197	-0.376503	-0.242940
H	3.305311	-0.678967	-0.959761
O	-3.048691	-1.501399	0.256442
H	-2.193929	-1.955621	0.162221
H	-3.713397	-2.184471	0.361445

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	O5	1.494071
B1	F4	1.383070
B1	F2	1.398519
B1	F3	1.403331
O5	H6	1.084464
O5	H7	1.015282
H8	O16	0.958562
H9	O18	0.999022
O10	H11	0.975603
O10	H14	0.968154
O12	H13	0.988471
O12	H15	0.982946
O16	H17	0.975783
O18	H19	0.959365
O20	H21	0.964882
O20	H22	0.971159
O23	H24	0.959487
O23	H25	0.964830
O26	H28	0.958878
O26	H27	0.972529

Total SCF energy

	Value	Units
Total Energy	-934.27130942	Eh
Nuclear Repulsion	946.84959388	Eh
Electronic Energy	-1881.12090330	Eh
One Electron Energy	-3182.06414784	Eh
Two Electron Energy	1300.94324454	Eh
Potential Energy	-1862.89994193	Eh
Kinetic Energy	928.62863251	Eh
Virial Ratio	2.00607635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75658	5.36881	-1.38777
y	15.59226	-14.83756	0.75470
z	3.58917	-3.11939	0.46979
μ [Debye]			4.18910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27130942	Eh
Dispersion correction	-0.01163953	Eh
Final Single Point Energy	-934.18122954	Eh
Nuclear Repulsion	946.84959388	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.513083	-1.330031	-0.162139
F	0.162551	-0.532992	-1.256937
F	-0.465637	-2.318173	0.030474
F	1.753994	-1.902966	-0.378608
O	0.591533	-0.502861	1.080211
H	1.308578	0.309666	1.031152
H	-0.291353	-0.156138	1.441067
H	0.718943	4.059616	0.395136
H	-2.168652	1.724540	-0.779818
O	-1.661589	0.445143	1.880087
H	-1.810444	1.235307	1.327533
O	2.184529	1.333899	0.881750
H	1.713509	2.080039	0.436349
H	-2.334312	-0.191121	1.597084
H	2.892316	1.018412	0.277448
O	0.711354	3.295470	-0.183590
H	-0.218351	3.002282	-0.223885
O	-1.936265	2.404566	-0.086059
H	-2.633535	3.063031	-0.109498
O	-2.518904	0.465948	-1.745699
H	-1.647102	0.118108	-1.969634
H	-2.905438	-0.221941	-1.179690
O	3.931141	0.032833	-0.756580
H	4.620085	-0.379387	-0.231312
H	3.312489	-0.679838	-0.956755
O	-3.048476	-1.503388	0.256043
H	-2.192709	-1.955836	0.163109
H	-3.711933	-2.186989	0.364961

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	O5	1.494590
B1	F4	1.383826
B1	F2	1.398830
B1	F3	1.404072
O5	H6	1.084786
O5	H7	1.014851
H8	O16	0.958593
H9	O18	0.998870
O10	H11	0.975619
O10	H14	0.968235
O12	H13	0.988416
O12	H15	0.982688
O16	H17	0.975671
O18	H19	0.959328
O20	H21	0.964976
O20	H22	0.971064
O23	H24	0.959414
O23	H25	0.964728
O26	H28	0.958827
O26	H27	0.972462

Total SCF energy

	Value	Units
Total Energy	-934.27121037	Eh
Nuclear Repulsion	946.50633788	Eh
Electronic Energy	-1880.77754825	Eh
One Electron Energy	-3181.37797896	Eh
Two Electron Energy	1300.60043071	Eh
Potential Energy	-1862.89407262	Eh
Kinetic Energy	928.62286225	Eh
Virial Ratio	2.00608250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76301	5.37584	-1.38717
y	15.57145	-14.81666	0.75479
z	3.63073	-3.14990	0.48083
μ [Debye]			4.19600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27121037	Eh
Dispersion correction	-0.01163141	Eh
Final Single Point Energy	-934.18123236	Eh
Nuclear Repulsion	946.50633788	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF33_orca
B	0.513083	-1.330031	-0.162139
F	0.162551	-0.532992	-1.256937
F	-0.465637	-2.318173	0.030474
F	1.753994	-1.902966	-0.378608
O	0.591533	-0.502861	1.080211
H	1.308578	0.309666	1.031152
H	-0.291353	-0.156138	1.441067
H	0.718943	4.059616	0.395136
H	-2.168652	1.724540	-0.779818
O	-1.661589	0.445143	1.880087
H	-1.810444	1.235307	1.327533
O	2.184529	1.333899	0.881750
H	1.713509	2.080039	0.436349
H	-2.334312	-0.191121	1.597084
H	2.892316	1.018412	0.277448
O	0.711354	3.295470	-0.183590
H	-0.218351	3.002282	-0.223885
O	-1.936265	2.404566	-0.086059
H	-2.633535	3.063031	-0.109498
O	-2.518904	0.465948	-1.745699
H	-1.647102	0.118108	-1.969634
H	-2.905438	-0.221941	-1.179690
O	3.931141	0.032833	-0.756580
H	4.620085	-0.379387	-0.231312
H	3.312489	-0.679838	-0.956755
O	-3.048476	-1.503388	0.256043
H	-2.192709	-1.955836	0.163109
H	-3.711933	-2.186989	0.364961

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	O5	1.494590
B1	F4	1.383826
B1	F2	1.398830
B1	F3	1.404072
O5	H6	1.084786
O5	H7	1.014851
H8	O16	0.958593
H9	O18	0.998870
O10	H11	0.975619
O10	H14	0.968235
O12	H13	0.988416
O12	H15	0.982688
O16	H17	0.975671
O18	H19	0.959328
O20	H21	0.964976
O20	H22	0.971064
O23	H24	0.959414
O23	H25	0.964728
O26	H28	0.958827
O26	H27	0.972462

Total SCF energy

	Value	Units
Total Energy	-934.27120186	Eh
Nuclear Repulsion	946.50633788	Eh
Electronic Energy	-1880.77753974	Eh
One Electron Energy	-3181.37740235	Eh
Two Electron Energy	1300.59986261	Eh
Potential Energy	-1862.89347288	Eh
Kinetic Energy	928.62227102	Eh
Virial Ratio	2.00608313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76301	5.37589	-1.38712
y	15.57145	-14.81664	0.75480
z	3.63073	-3.15003	0.48070
μ [Debye]			4.19581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27120186	Eh
Dispersion correction	-0.01163141	Eh
Final Single Point Energy	-934.18122385	Eh
Nuclear Repulsion	946.50633788	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495773
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

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