/9H2O/9Agua-BF3/gas CONF57

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.491657	-1.581491	-0.483354
F	-1.798106	-1.774508	-0.014614
F	0.209765	-0.818244	0.477296
F	0.169197	-2.753875	-0.715083
O	-0.569655	-0.814009	-1.765302
H	0.340374	-0.744015	-2.269872
H	-1.022364	0.111525	-1.690200
H	2.811109	-1.346447	-0.222204
H	2.314417	1.235111	1.642317
H	0.578004	-0.307005	2.179306
O	-1.656199	1.432847	-1.443782
H	-0.998075	1.997047	-0.980328
O	1.656773	-0.654994	-2.864569
H	1.869786	-1.452562	-3.354924
H	-2.358560	1.285206	-0.793247
H	2.305724	-0.608147	-2.101394
O	2.564299	1.525212	0.758953
H	1.773588	1.978083	0.421917
O	3.171070	-0.627798	-0.748780
H	2.997307	0.187383	-0.219817
O	0.796679	0.248341	2.941441
H	0.920186	-0.341914	3.686410
O	-3.059669	0.483678	0.949579
H	-2.671883	-0.380975	0.738264
H	-3.992076	0.329542	1.110744
O	-1.174745	2.156543	2.339031
H	-0.551699	1.547019	2.768839
H	-1.905785	1.603053	2.022592
O	0.077325	2.808834	0.138066
H	0.140304	3.761716	0.044193
H	-0.389753	2.636766	1.004694

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	1.401350
B1	O5	1.496163
B1	F3	1.413290
B1	F4	1.365617
O5	H7	1.033053
O5	H6	1.042901
H8	O19	0.960891
H9	O17	0.962773
H10	O21	0.968028
O11	H15	0.968661
O11	H12	0.982974
O13	H16	1.002880
O13	H14	0.960176
O17	H18	0.971550
O19	H20	0.987176
O21	H22	0.958454
O23	H24	0.970905
O23	H25	0.958705
O26	H27	0.971823
O26	H28	0.970002
O29	H30	0.959564
O29	H31	0.999406

Total SCF energy

	Value	Units
Total Energy	-1010.55656312	Eh
Nuclear Repulsion	1101.04120008	Eh
Electronic Energy	-2111.59776320	Eh
One Electron Energy	-3594.87816508	Eh
Two Electron Energy	1483.28040188	Eh
Potential Energy	-2015.00686603	Eh
Kinetic Energy	1004.45030291	Eh
Virial Ratio	2.00607921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81101	-4.73279	-0.92178
y	17.15379	-16.89259	0.26120
z	4.41065	-3.20934	1.20131
μ [Debye]			3.90565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55656312	Eh
Dispersion correction	-0.01332183	Eh
Final Single Point Energy	-1010.45964112	Eh
Nuclear Repulsion	1101.04120008	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.490886	-1.580023	-0.482228
F	-1.798124	-1.776123	-0.015904
F	0.206794	-0.814489	0.479468
F	0.173171	-2.750639	-0.713464
O	-0.569072	-0.813333	-1.764399
H	0.340278	-0.744692	-2.270455
H	-1.020986	0.112377	-1.690747
H	2.810386	-1.346160	-0.222812
H	2.314850	1.234877	1.642330
H	0.575460	-0.307506	2.180723
O	-1.656041	1.433214	-1.445467
H	-0.998447	1.996755	-0.980683
O	1.656153	-0.655410	-2.865595
H	1.869919	-1.453772	-3.354492
H	-2.358846	1.285837	-0.795698
H	2.304750	-0.608418	-2.102174
O	2.565040	1.524745	0.758852
H	1.774384	1.978255	0.422072
O	3.170019	-0.628535	-0.749504
H	2.997061	0.186976	-0.220189
O	0.800519	0.247618	2.941292
H	0.920765	-0.342106	3.687394
O	-3.060960	0.483172	0.949329
H	-2.673166	-0.382071	0.739795
H	-3.993684	0.329820	1.110684
O	-1.174334	2.155919	2.338767
H	-0.551974	1.545792	2.768575
H	-1.905299	1.602351	2.022205
O	0.077408	2.809038	0.138608
H	0.140800	3.761923	0.044843
H	-0.390261	2.636535	1.005051

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	1.401708
B1	O5	1.495958
B1	F3	1.413386
B1	F4	1.365571
O5	H7	1.032758
O5	H6	1.042939
H8	O19	0.960066
H9	O17	0.962887
H10	O21	0.968132
O11	H15	0.968429
O11	H12	0.982870
O13	H16	1.002845
O13	H14	0.960259
O17	H18	0.971714
O19	H20	0.987495
O21	H22	0.958594
O23	H24	0.971048
O23	H25	0.958919
O26	H27	0.971762
O26	H28	0.970030
O29	H30	0.959583
O29	H31	0.999597

Total SCF energy

	Value	Units
Total Energy	-1010.55652133	Eh
Nuclear Repulsion	1101.06148694	Eh
Electronic Energy	-2111.61800827	Eh
One Electron Energy	-3594.92069310	Eh
Two Electron Energy	1483.30268483	Eh
Potential Energy	-2015.00647689	Eh
Kinetic Energy	1004.44995556	Eh
Virial Ratio	2.00607951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80123	-4.73020	-0.92896
y	17.13878	-16.87896	0.25982
z	4.40576	-3.20205	1.20371
μ [Debye]			3.92080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55652133	Eh
Dispersion correction	-0.01332207	Eh
Final Single Point Energy	-1010.45963455	Eh
Nuclear Repulsion	1101.06148694	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.489763	-1.576814	-0.479793
F	-1.798301	-1.780754	-0.018884
F	0.197944	-0.806264	0.485275
F	0.183085	-2.742981	-0.708345
O	-0.567704	-0.811675	-1.762508
H	0.340540	-0.744494	-2.271005
H	-1.019872	0.113657	-1.691801
H	2.808624	-1.345830	-0.223756
H	2.317521	1.233339	1.640828
H	0.579911	-0.309878	2.182663
O	-1.655478	1.434913	-1.449142
H	-0.998960	1.997685	-0.982243
O	1.655108	-0.657011	-2.868130
H	1.869597	-1.457364	-3.353687
H	-2.359121	1.287369	-0.800694
H	2.303176	-0.609327	-2.104303
O	2.567272	1.524772	0.757590
H	1.775515	1.977568	0.422053
O	3.167594	-0.629204	-0.751113
H	2.995833	0.186778	-0.221495
O	0.800323	0.245561	2.944449
H	0.923218	-0.344138	3.690204
O	-3.063254	0.481410	0.949946
H	-2.677678	-0.384543	0.739216
H	-3.996681	0.330706	1.110721
O	-1.175027	2.155133	2.337640
H	-0.552649	1.546217	2.768855
H	-1.904663	1.599687	2.021220
O	0.077349	2.809442	0.139445
H	0.141277	3.762356	0.046393
H	-0.389072	2.635619	1.006582

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	1.402248
B1	O5	1.495617
B1	F3	1.413522
B1	F4	1.365616
O5	H7	1.032325
O5	H6	1.043067
H8	O19	0.959436
H9	O17	0.963026
H10	O21	0.968200
O11	H15	0.968177
O11	H12	0.982712
O13	H16	1.002845
O13	H14	0.960383
O17	H18	0.971848
O19	H20	0.987838
O21	H22	0.958644
O23	H24	0.971056
O23	H25	0.959086
O26	H27	0.971638
O26	H28	0.970057
O29	H30	0.959578
O29	H31	0.999845

Total SCF energy

	Value	Units
Total Energy	-1010.55637998	Eh
Nuclear Repulsion	1101.03030385	Eh
Electronic Energy	-2111.58668384	Eh
One Electron Energy	-3594.86062982	Eh
Two Electron Energy	1483.27394598	Eh
Potential Energy	-2015.00402278	Eh
Kinetic Energy	1004.44764280	Eh
Virial Ratio	2.00608169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80068	-4.72499	-0.92432
y	17.10422	-16.84958	0.25464
z	4.38372	-3.18436	1.19936
μ [Debye]			3.90286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55637998	Eh
Dispersion correction	-0.01331999	Eh
Final Single Point Energy	-1010.45961873	Eh
Nuclear Repulsion	1101.03030385	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.488986	-1.573119	-0.476454
F	-1.798894	-1.787260	-0.023676
F	0.184832	-0.797649	0.494606
F	0.196374	-2.733298	-0.700466
O	-0.565100	-0.809076	-1.759673
H	0.341972	-0.744052	-2.270911
H	-1.018038	0.115874	-1.692012
H	2.805627	-1.346468	-0.225708
H	2.318528	1.231474	1.640075
H	0.579995	-0.310707	2.186962
O	-1.654304	1.438346	-1.453027
H	-0.998851	2.000820	-0.984333
O	1.654270	-0.659268	-2.871872
H	1.868041	-1.462302	-3.353426
H	-2.359274	1.290514	-0.806144
H	2.302151	-0.610309	-2.107924
O	2.568189	1.522993	0.756839
H	1.776839	1.977170	0.422315
O	3.164437	-0.629301	-0.753367
H	2.993370	0.186702	-0.223610
O	0.806237	0.244499	2.947267
H	0.927420	-0.344680	3.693608
O	-3.065743	0.479429	0.948683
H	-2.682635	-0.387164	0.737467
H	-3.999087	0.330981	1.111230
O	-1.174700	2.152002	2.336692
H	-0.552287	1.543758	2.768697
H	-1.903551	1.595736	2.019666
O	0.078382	2.809295	0.140734
H	0.142363	3.762212	0.048179
H	-0.391929	2.634792	1.005766

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	1.402399
B1	O5	1.495395
B1	F4	1.365985
B1	F3	1.413627
O5	H7	1.032116
O5	H6	1.043251
H8	O19	0.959946
H9	O17	0.963026
H10	O21	0.968247
O11	H15	0.968140
O11	H12	0.982685
O13	H16	1.002878
O13	H14	0.960446
O17	H18	0.971812
O19	H20	0.987809
O21	H22	0.958563
O23	H24	0.970756
O23	H25	0.958952
O26	H27	0.971590
O26	H28	0.970135
O29	H30	0.959537
O29	H31	0.999962

Total SCF energy

	Value	Units
Total Energy	-1010.55626839	Eh
Nuclear Repulsion	1101.07000617	Eh
Electronic Energy	-2111.62627457	Eh
One Electron Energy	-3594.94681511	Eh
Two Electron Energy	1483.32054054	Eh
Potential Energy	-2015.00210405	Eh
Kinetic Energy	1004.44583566	Eh
Virial Ratio	2.00608339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79023	-4.72448	-0.93425
y	17.06939	-16.81661	0.25277
z	4.35053	-3.15549	1.19504
μ [Debye]			3.90878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55626839	Eh
Dispersion correction	-0.01332009	Eh
Final Single Point Energy	-1010.45959913	Eh
Nuclear Repulsion	1101.07000617	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.489248	-1.571095	-0.472295
F	-1.800794	-1.794017	-0.030450
F	0.170678	-0.794138	0.507001
F	0.207521	-2.725906	-0.692462
O	-0.561030	-0.805970	-1.755212
H	0.344902	-0.744721	-2.269340
H	-1.013595	0.119326	-1.689695
H	2.801623	-1.347800	-0.229675
H	2.318057	1.229915	1.639220
H	0.579090	-0.309539	2.192671
O	-1.653600	1.442167	-1.455919
H	-0.998529	2.004794	-0.986742
O	1.653722	-0.660936	-2.875810
H	1.864913	-1.466207	-3.354674
H	-2.359939	1.294683	-0.810389
H	2.302258	-0.610584	-2.112433
O	2.566544	1.521170	0.755650
H	1.775635	1.976768	0.422385
O	3.160815	-0.628840	-0.756013
H	2.990526	0.186213	-0.224899
O	0.813624	0.245836	2.950410
H	0.933289	-0.342501	3.697541
O	-3.068103	0.478109	0.943921
H	-2.686228	-0.388984	0.734338
H	-4.000483	0.330226	1.111195
O	-1.175066	2.147462	2.334543
H	-0.551474	1.541455	2.768128
H	-1.902260	1.589612	2.016487
O	0.077559	2.810250	0.139720
H	0.142137	3.763561	0.051953
H	-0.386918	2.631651	1.007036

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	1.401811
B1	O5	1.495475
B1	F4	1.366583
B1	F3	1.413572
O5	H7	1.032124
O5	H6	1.043452
H8	O19	0.960705
H9	O17	0.962949
H10	O21	0.968306
O11	H15	0.968181
O11	H12	0.982748
O13	H16	1.002935
O13	H14	0.960403
O17	H18	0.971685
O19	H20	0.987619
O21	H22	0.958470
O23	H24	0.970363
O23	H25	0.958740
O26	H27	0.971652
O26	H28	0.970138
O29	H30	0.959518
O29	H31	0.999937

Total SCF energy

	Value	Units
Total Energy	-1010.55620819	Eh
Nuclear Repulsion	1101.10486247	Eh
Electronic Energy	-2111.66107066	Eh
One Electron Energy	-3595.02014380	Eh
Two Electron Energy	1483.35907315	Eh
Potential Energy	-2015.00174757	Eh
Kinetic Energy	1004.44553938	Eh
Virial Ratio	2.00608362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80009	-4.73384	-0.93375
y	17.05211	-16.80090	0.25120
z	4.32112	-3.11948	1.20163
μ [Debye]			3.92040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55620819	Eh
Dispersion correction	-0.01332178	Eh
Final Single Point Energy	-1010.4595824	Eh
Nuclear Repulsion	1101.10486247	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.490613	-1.574382	-0.470740
F	-1.802570	-1.796023	-0.033343
F	0.168974	-0.803105	0.512664
F	0.204574	-2.729836	-0.692944
O	-0.558458	-0.804818	-1.751717
H	0.347261	-0.744344	-2.266353
H	-1.011107	0.120597	-1.685098
H	2.799667	-1.348323	-0.232421
H	2.315676	1.229485	1.639075
H	0.581657	-0.308054	2.194705
O	-1.652149	1.443529	-1.454020
H	-0.997536	2.007591	-0.985601
O	1.654061	-0.660391	-2.876200
H	1.862328	-1.464984	-3.357192
H	-2.359697	1.296795	-0.809497
H	2.304099	-0.610163	-2.114060
O	2.563908	1.520965	0.755573
H	1.773422	1.976492	0.421575
O	3.160040	-0.628242	-0.756658
H	2.988743	0.186078	-0.225013
O	0.814698	0.249038	2.951466
H	0.936884	-0.338188	3.699054
O	-3.067125	0.478538	0.940539
H	-2.685902	-0.388443	0.729658
H	-3.999101	0.330231	1.109471
O	-1.174759	2.144988	2.334028
H	-0.550299	1.540437	2.768372
H	-1.901283	1.587006	2.014853
O	0.078293	2.811749	0.139151
H	0.142203	3.765282	0.053102
H	-0.390270	2.632463	1.003762

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	1.400597
B1	O5	1.495906
B1	F4	1.366650
B1	F3	1.413155
O5	H7	1.032338
O5	H6	1.043472
H8	O19	0.960838
H9	O17	0.962889
H10	O21	0.968167
O11	H15	0.968279
O11	H12	0.982904
O13	H16	1.002960
O13	H14	0.960260
O17	H18	0.971559
O19	H20	0.987475
O21	H22	0.958463
O23	H24	0.970287
O23	H25	0.958703
O26	H27	0.971641
O26	H28	0.970079
O29	H30	0.959538
O29	H31	0.999623

Total SCF energy

	Value	Units
Total Energy	-1010.55627585	Eh
Nuclear Repulsion	1101.05389878	Eh
Electronic Energy	-2111.61017463	Eh
One Electron Energy	-3594.91657236	Eh
Two Electron Energy	1483.30639773	Eh
Potential Energy	-2015.00641090	Eh
Kinetic Energy	1004.45013505	Eh
Virial Ratio	2.00607909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81466	-4.74753	-0.93287
y	17.09208	-16.83452	0.25756
z	4.30934	-3.10787	1.20146
μ [Debye]			3.92138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55627585	Eh
Dispersion correction	-0.01332142	Eh
Final Single Point Energy	-1010.45960115	Eh
Nuclear Repulsion	1101.05389878	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.491892	-1.582160	-0.472186
F	-1.803501	-1.794682	-0.031594
F	0.180475	-0.822328	0.511155
F	0.190772	-2.742892	-0.703879
O	-0.557607	-0.804913	-1.749232
H	0.348231	-0.740809	-2.262788
H	-1.012240	0.119397	-1.679590
H	2.799867	-1.348444	-0.231789
H	2.311642	1.232149	1.639806
H	0.582724	-0.306965	2.194603
O	-1.650714	1.442249	-1.449042
H	-0.996918	2.009079	-0.982695
O	1.654854	-0.658243	-2.873614
H	1.860737	-1.459979	-3.360266
H	-2.358318	1.296014	-0.804380
H	2.306453	-0.610502	-2.112689
O	2.560034	1.520676	0.755380
H	1.771570	1.979285	0.420690
O	3.161501	-0.628795	-0.755188
H	2.987715	0.186007	-0.225115
O	0.812245	0.253704	2.949774
H	0.938434	-0.330977	3.698803
O	-3.063808	0.479595	0.938629
H	-2.683278	-0.387345	0.724997
H	-3.996159	0.331300	1.106038
O	-1.175130	2.145663	2.333959
H	-0.549938	1.541359	2.767599
H	-1.901599	1.588068	2.014198
O	0.077930	2.813807	0.138624
H	0.141668	3.767416	0.052718
H	-0.390129	2.635230	1.003265

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	1.399859
B1	O5	1.496422
B1	F4	1.366386
B1	F3	1.412934
O5	H7	1.032420
O5	H6	1.043260
H8	O19	0.960531
H9	O17	0.962889
H10	O21	0.968149
O11	H15	0.968337
O11	H12	0.982967
O13	H16	1.002929
O13	H14	0.960208
O17	H18	0.971604
O19	H20	0.987462
O21	H22	0.958551
O23	H24	0.970581
O23	H25	0.958799
O26	H27	0.971644
O26	H28	0.970008
O29	H30	0.959590
O29	H31	0.999286

Total SCF energy

	Value	Units
Total Energy	-1010.55640759	Eh
Nuclear Repulsion	1100.88544094	Eh
Electronic Energy	-2111.44184853	Eh
One Electron Energy	-3594.58102312	Eh
Two Electron Energy	1483.13917459	Eh
Potential Energy	-2015.00971160	Eh
Kinetic Energy	1004.45330401	Eh
Virial Ratio	2.00607605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.82556	-4.75553	-0.92997
y	17.18493	-16.90831	0.27662
z	4.33100	-3.12411	1.20689
μ [Debye]			3.93605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55640759	Eh
Dispersion correction	-0.01331813	Eh
Final Single Point Energy	-1010.45964115	Eh
Nuclear Repulsion	1100.88544094	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.491824	-1.585789	-0.474975
F	-1.803335	-1.790660	-0.027915
F	0.191678	-0.831650	0.505667
F	0.180827	-2.750832	-0.713383
O	-0.558704	-0.805578	-1.749980
H	0.347088	-0.741776	-2.263331
H	-1.011380	0.119521	-1.678984
H	2.801391	-1.348565	-0.228960
H	2.311215	1.233061	1.638511
H	0.584069	-0.308281	2.193010
O	-1.651129	1.440497	-1.446602
H	-0.996565	2.006956	-0.980970
O	1.655022	-0.655748	-2.871420
H	1.861839	-1.455958	-3.360252
H	-2.357364	1.294117	-0.800532
H	2.305950	-0.610374	-2.109805
O	2.560275	1.522730	0.754586
H	1.770522	1.978554	0.419045
O	3.162805	-0.629805	-0.753143
H	2.989438	0.185214	-0.223018
O	0.808189	0.254752	2.948097
H	0.937416	-0.328141	3.698058
O	-3.062976	0.480001	0.939318
H	-2.681226	-0.387086	0.727553
H	-3.995773	0.331534	1.104594
O	-1.175880	2.148509	2.334319
H	-0.550767	1.543390	2.767003
H	-1.902316	1.590751	2.014688
O	0.077715	2.815579	0.139502
H	0.140825	3.769036	0.051547
H	-0.391392	2.637996	1.003971

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	1.400677
B1	O5	1.496275
B1	F3	1.413350
B1	F4	1.366244
O5	H7	1.032359
O5	H6	1.043101
H8	O19	0.960210
H9	O17	0.962945
H10	O21	0.968190
O11	H15	0.968298
O11	H12	0.982926
O13	H16	1.002908
O13	H14	0.960243
O17	H18	0.971634
O19	H20	0.987595
O21	H22	0.958596
O23	H24	0.970782
O23	H25	0.958889
O26	H27	0.971674
O26	H28	0.970035
O29	H30	0.959583
O29	H31	0.999452

Total SCF energy

	Value	Units
Total Energy	-1010.55643291	Eh
Nuclear Repulsion	1100.66580107	Eh
Electronic Energy	-2111.22223399	Eh
One Electron Energy	-3594.13722726	Eh
Two Electron Energy	1482.91499327	Eh
Potential Energy	-2015.00792345	Eh
Kinetic Energy	1004.45149054	Eh
Virial Ratio	2.00607789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.82845	-4.75230	-0.92385
y	17.21885	-16.94246	0.27639
z	4.36065	-3.15000	1.21065
μ [Debye]			3.93409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55643291	Eh
Dispersion correction	-0.01331394	Eh
Final Single Point Energy	-1010.45966372	Eh
Nuclear Repulsion	1100.66580107	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.490981	-1.585482	-0.476932
F	-1.802230	-1.789753	-0.026055
F	0.194225	-0.830291	0.502189
F	0.180442	-2.750964	-0.715791
O	-0.560001	-0.806067	-1.751679
H	0.345885	-0.741582	-2.264835
H	-1.012972	0.118895	-1.680951
H	2.801742	-1.348403	-0.226790
H	2.311853	1.233424	1.638028
H	0.582720	-0.309830	2.192321
O	-1.651431	1.440164	-1.447149
H	-0.997303	2.006372	-0.980907
O	1.655050	-0.655996	-2.871100
H	1.863914	-1.456995	-3.357831
H	-2.357204	1.292945	-0.800723
H	2.304887	-0.609898	-2.108571
O	2.561675	1.522629	0.754146
H	1.772484	1.980143	0.419309
O	3.163363	-0.630924	-0.752396
H	2.989928	0.185013	-0.223574
O	0.808205	0.253631	2.946675
H	0.936318	-0.328322	3.697529
O	-3.063284	0.479105	0.941623
H	-2.681674	-0.388062	0.729726
H	-3.996615	0.331596	1.104957
O	-1.176344	2.150367	2.334597
H	-0.551741	1.544298	2.766798
H	-1.903173	1.592661	2.015685
O	0.077438	2.815687	0.140582
H	0.141157	3.768976	0.051332
H	-0.390697	2.638616	1.005985

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	1.401567
B1	O5	1.495738
B1	F3	1.413683
B1	F4	1.366093
O5	H7	1.032347
O5	H6	1.043128
H8	O19	0.960108
H9	O17	0.962963
H10	O21	0.968185
O11	H15	0.968326
O11	H12	0.982780
O13	H16	1.002928
O13	H14	0.960276
O17	H18	0.971729
O19	H20	0.987667
O21	H22	0.958574
O23	H24	0.970827
O23	H25	0.958928
O26	H27	0.971723
O26	H28	0.970062
O29	H30	0.959576
O29	H31	0.999713

Total SCF energy

	Value	Units
Total Energy	-1010.55639393	Eh
Nuclear Repulsion	1100.58553324	Eh
Electronic Energy	-2111.14192716	Eh
One Electron Energy	-3593.97990274	Eh
Two Electron Energy	1482.83797557	Eh
Potential Energy	-2015.00522810	Eh
Kinetic Energy	1004.44883418	Eh
Virial Ratio	2.00608051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81816	-4.74501	-0.92684
y	17.21614	-16.93780	0.27834
z	4.37573	-3.16362	1.21210
μ [Debye]			3.94241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55639393	Eh
Dispersion correction	-0.01331112	Eh
Final Single Point Energy	-1010.45966441	Eh
Nuclear Repulsion	1100.58553324	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF57_orca
B	-0.490981	-1.585482	-0.476932
F	-1.802230	-1.789753	-0.026055
F	0.194225	-0.830291	0.502189
F	0.180442	-2.750964	-0.715791
O	-0.560001	-0.806067	-1.751679
H	0.345885	-0.741582	-2.264835
H	-1.012972	0.118895	-1.680951
H	2.801742	-1.348403	-0.226790
H	2.311853	1.233424	1.638028
H	0.582720	-0.309830	2.192321
O	-1.651431	1.440164	-1.447149
H	-0.997303	2.006372	-0.980907
O	1.655050	-0.655996	-2.871100
H	1.863914	-1.456995	-3.357831
H	-2.357204	1.292945	-0.800723
H	2.304887	-0.609898	-2.108571
O	2.561675	1.522629	0.754146
H	1.772484	1.980143	0.419309
O	3.163363	-0.630924	-0.752396
H	2.989928	0.185013	-0.223574
O	0.808205	0.253631	2.946675
H	0.936318	-0.328322	3.697529
O	-3.063284	0.479105	0.941623
H	-2.681674	-0.388062	0.729726
H	-3.996615	0.331596	1.104957
O	-1.176344	2.150367	2.334597
H	-0.551741	1.544298	2.766798
H	-1.903173	1.592661	2.015685
O	0.077438	2.815687	0.140582
H	0.141157	3.768976	0.051332
H	-0.390697	2.638616	1.005985

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	1.401567
B1	O5	1.495738
B1	F3	1.413683
B1	F4	1.366093
O5	H7	1.032347
O5	H6	1.043128
H8	O19	0.960108
H9	O17	0.962963
H10	O21	0.968185
O11	H15	0.968326
O11	H12	0.982780
O13	H16	1.002928
O13	H14	0.960276
O17	H18	0.971729
O19	H20	0.987667
O21	H22	0.958574
O23	H24	0.970827
O23	H25	0.958928
O26	H27	0.971723
O26	H28	0.970062
O29	H30	0.959576
O29	H31	0.999713

Total SCF energy

	Value	Units
Total Energy	-1010.55638497	Eh
Nuclear Repulsion	1100.58553324	Eh
Electronic Energy	-2111.14191821	Eh
One Electron Energy	-3593.97931825	Eh
Two Electron Energy	1482.83740004	Eh
Potential Energy	-2015.00463819	Eh
Kinetic Energy	1004.44825322	Eh
Virial Ratio	2.00608108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81816	-4.74499	-0.92682
y	17.21614	-16.93780	0.27834
z	4.37573	-3.16360	1.21212
μ [Debye]			3.94242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55638497	Eh
Dispersion correction	-0.01331112	Eh
Final Single Point Energy	-1010.45965546	Eh
Nuclear Repulsion	1100.58553324	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498098
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

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