/9H2O/9Agua-BF3/gas CONF131

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.071291	-1.555603	-0.189090
F	-1.421437	-1.750761	-0.529860
F	-0.033341	-0.725721	0.958276
F	0.576016	-2.731087	0.063558
O	0.607439	-0.878457	-1.330624
H	1.651248	-0.958403	-1.373348
H	0.262876	0.039716	-1.649778
H	1.163930	2.034184	1.101749
H	-3.651491	0.074144	-2.131268
H	3.255188	1.142214	0.699036
O	-0.304425	1.340714	-2.070980
H	-1.255296	1.176270	-2.166411
O	3.075393	-1.057944	-1.381954
H	3.338936	-1.897272	-0.994876
H	-0.227603	1.960408	-1.313026
H	3.488782	-0.342193	-0.816456
O	-2.943035	0.338517	-1.541705
H	-2.528908	-0.476994	-1.218756
O	1.869669	1.536279	1.552607
H	1.456192	0.699235	1.779538
O	4.015701	0.803990	0.163561
H	4.414100	1.567044	-0.257284
O	-0.285964	2.778661	0.235374
H	-0.303658	3.738072	0.242850
H	-1.190042	2.480562	0.559309
O	-2.656937	1.955535	0.881438
H	-2.979333	1.513840	0.083628
H	-2.619162	1.253575	1.563502
O	-2.292853	-0.189371	2.548573
H	-1.467998	-0.493532	2.149171
H	-2.904186	-0.918763	2.444595

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	1.416543
B1	F4	1.365504
B1	O5	1.490738
B1	F2	1.406096
O5	H6	1.047738
O5	H7	1.031322
H8	O19	0.974295
H9	O17	0.958847
H10	O21	0.989701
O11	H15	0.982047
O11	H12	0.969693
O13	H16	1.001488
O13	H14	0.961122
O17	H18	0.969977
O19	H20	0.960783
O21	H22	0.958167
O23	H24	0.959603
O23	H25	1.005561
O26	H28	0.979483
O26	H27	0.967230
O29	H30	0.965620
O29	H31	0.957367

Total SCF energy

	Value	Units
Total Energy	-1010.55462628	Eh
Nuclear Repulsion	1086.67257810	Eh
Electronic Energy	-2097.22720438	Eh
One Electron Energy	-3566.13850036	Eh
Two Electron Energy	1468.91129597	Eh
Potential Energy	-2015.01466777	Eh
Kinetic Energy	1004.46004148	Eh
Virial Ratio	2.00606752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80564	-1.57310	-0.76746
y	17.73767	-16.90149	0.83618
z	-1.01052	0.19843	-0.81209
μ [Debye]			3.54731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55462628	Eh
Dispersion correction	-0.01292991	Eh
Final Single Point Energy	-1010.45905531	Eh
Nuclear Repulsion	1086.6725781	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.069171	-1.553897	-0.189143
F	-1.419181	-1.750881	-0.527863
F	-0.031328	-0.720876	0.955624
F	0.578417	-2.727838	0.066700
O	0.607387	-0.879249	-1.333486
H	1.650999	-0.956703	-1.374980
H	0.262149	0.040039	-1.650167
H	1.163569	2.037725	1.102779
H	-3.649164	0.072211	-2.129230
H	3.250709	1.141058	0.699154
O	-0.305693	1.340841	-2.069963
H	-1.256679	1.175153	-2.163232
O	3.075613	-1.058504	-1.383423
H	3.335261	-1.901692	-1.002483
H	-0.227765	1.961965	-1.313011
H	3.489129	-0.347550	-0.812831
O	-2.942642	0.338076	-1.538097
H	-2.523068	-0.477116	-1.220845
O	1.868356	1.539792	1.554904
H	1.453559	0.702650	1.779752
O	4.011236	0.801644	0.164755
H	4.412478	1.563443	-0.255882
O	-0.285526	2.782638	0.232336
H	-0.305545	3.741930	0.241510
H	-1.187223	2.480504	0.559394
O	-2.654178	1.954591	0.881785
H	-2.976838	1.513474	0.083784
H	-2.616240	1.251811	1.563185
O	-2.294236	-0.191710	2.548909
H	-1.469007	-0.495316	2.149115
H	-2.906809	-0.921370	2.442355

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	1.416279
B1	F4	1.364904
B1	O5	1.490772
B1	F2	1.405724
O5	H6	1.047305
O5	H7	1.031778
H8	O19	0.974207
H9	O17	0.958799
H10	O21	0.989538
O11	H15	0.982265
O11	H12	0.969807
O13	H16	1.001013
O13	H14	0.960988
O17	H18	0.970170
O19	H20	0.960947
O21	H22	0.958263
O23	H24	0.959545
O23	H25	1.005639
O26	H28	0.979615
O26	H27	0.967212
O29	H30	0.965927
O29	H31	0.958647

Total SCF energy

	Value	Units
Total Energy	-1010.55470878	Eh
Nuclear Repulsion	1086.88913092	Eh
Electronic Energy	-2097.44383969	Eh
One Electron Energy	-3566.56469401	Eh
Two Electron Energy	1469.12085432	Eh
Potential Energy	-2015.01557496	Eh
Kinetic Energy	1004.46086618	Eh
Virial Ratio	2.00606678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78982	-1.55723	-0.76742
y	17.71015	-16.88423	0.82592
z	-1.02019	0.20233	-0.81786
μ [Debye]			3.54029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55470878	Eh
Dispersion correction	-0.01293559	Eh
Final Single Point Energy	-1010.45906134	Eh
Nuclear Repulsion	1086.88913092	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.062276	-1.548048	-0.190189
F	-1.412105	-1.751065	-0.522433
F	-0.023319	-0.701816	0.944013
F	0.586685	-2.716961	0.077138
O	0.606451	-0.883418	-1.345468
H	1.649150	-0.955800	-1.384157
H	0.260999	0.040729	-1.652895
H	1.164021	2.053479	1.105163
H	-3.640326	0.063036	-2.120748
H	3.236512	1.134601	0.704293
O	-0.308611	1.341394	-2.064193
H	-1.260326	1.175965	-2.153878
O	3.075524	-1.062467	-1.391446
H	3.325348	-1.913982	-1.023103
H	-0.227463	1.967834	-1.311028
H	3.485810	-0.358673	-0.811196
O	-2.932556	0.335774	-1.534246
H	-2.513627	-0.477440	-1.210053
O	1.863389	1.553612	1.563117
H	1.441222	0.718429	1.783369
O	3.995029	0.789316	0.171254
H	4.407375	1.546597	-0.247185
O	-0.285021	2.796562	0.224436
H	-0.306637	3.755723	0.232384
H	-1.183943	2.491115	0.555618
O	-2.644172	1.948240	0.883025
H	-2.966711	1.507216	0.084874
H	-2.606882	1.244522	1.563800
O	-2.298348	-0.202143	2.548986
H	-1.471904	-0.505142	2.150183
H	-2.914548	-0.930407	2.432171

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	1.415641
B1	F4	1.363441
B1	O5	1.491173
B1	F2	1.404863
O5	H6	1.045924
O5	H7	1.033391
H8	O19	0.974015
H9	O17	0.958806
H10	O21	0.989293
O11	H15	0.982990
O11	H12	0.970140
O13	H16	1.000175
O13	H14	0.960815
O17	H18	0.970525
O19	H20	0.961388
O21	H22	0.958434
O23	H24	0.959437
O23	H25	1.005505
O26	H28	0.979829
O26	H27	0.967253
O29	H30	0.966365
O29	H31	0.961102

Total SCF energy

	Value	Units
Total Energy	-1010.55498705	Eh
Nuclear Repulsion	1087.71959617	Eh
Electronic Energy	-2098.27458322	Eh
One Electron Energy	-3568.22656614	Eh
Two Electron Energy	1469.95198292	Eh
Potential Energy	-2015.01700908	Eh
Kinetic Energy	1004.46202203	Eh
Virial Ratio	2.00606590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72170	-1.50681	-0.78511
y	17.63023	-16.81822	0.81201
z	-1.02600	0.21002	-0.81598
μ [Debye]			3.54176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55498705	Eh
Dispersion correction	-0.01295329	Eh
Final Single Point Energy	-1010.45908509	Eh
Nuclear Repulsion	1087.71959617	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.061384	-1.546802	-0.191181
F	-1.411923	-1.752164	-0.520438
F	-0.021140	-0.696075	0.939595
F	0.588793	-2.714795	0.079170
O	0.605114	-0.885143	-1.349815
H	1.647625	-0.958682	-1.389370
H	0.260851	0.040420	-1.655148
H	1.164649	2.060459	1.105676
H	-3.637685	0.061376	-2.118664
H	3.233046	1.133564	0.706659
O	-0.308346	1.341213	-2.062506
H	-1.260088	1.174501	-2.150419
O	3.074894	-1.063774	-1.395076
H	3.324246	-1.916116	-1.028600
H	-0.226469	1.967644	-1.309507
H	3.482667	-0.360949	-0.811380
O	-2.931967	0.333953	-1.529535
H	-2.509104	-0.479182	-1.210229
O	1.861904	1.559174	1.565343
H	1.436988	0.725719	1.786382
O	3.990825	0.784652	0.174604
H	4.407335	1.540248	-0.242402
O	-0.284863	2.801569	0.222952
H	-0.310018	3.760708	0.228475
H	-1.182023	2.492908	0.555786
O	-2.641610	1.948250	0.884167
H	-2.964080	1.507344	0.085888
H	-2.604424	1.244443	1.564739
O	-2.299343	-0.205843	2.547075
H	-1.471593	-0.508415	2.151552
H	-2.914091	-0.933437	2.427871

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	1.415631
B1	F4	1.363828
B1	O5	1.491457
B1	F2	1.405183
O5	H6	1.045850
O5	H7	1.033640
H8	O19	0.974035
H9	O17	0.958858
H10	O21	0.989470
O11	H15	0.982918
O11	H12	0.970224
O13	H16	1.000471
O13	H14	0.960712
O17	H18	0.970545
O19	H20	0.961280
O21	H22	0.958280
O23	H24	0.959485
O23	H25	1.005458
O26	H28	0.979748
O26	H27	0.967282
O29	H30	0.966001
O29	H31	0.959957

Total SCF energy

	Value	Units
Total Energy	-1010.55500561	Eh
Nuclear Repulsion	1087.82062669	Eh
Electronic Energy	-2098.37563230	Eh
One Electron Energy	-3568.42661430	Eh
Two Electron Energy	1470.05098200	Eh
Potential Energy	-2015.01653648	Eh
Kinetic Energy	1004.46153087	Eh
Virial Ratio	2.00606641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71582	-1.49804	-0.78222
y	17.61260	-16.80294	0.80966
z	-1.02570	0.20625	-0.81945
μ [Debye]			3.53933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55500561	Eh
Dispersion correction	-0.01295523	Eh
Final Single Point Energy	-1010.45909801	Eh
Nuclear Repulsion	1087.82062669	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.060238	-1.545945	-0.194613
F	-1.412045	-1.755465	-0.519538
F	-0.018351	-0.688646	0.930901
F	0.592141	-2.712977	0.079717
O	0.602783	-0.888374	-1.357949
H	1.645085	-0.964447	-1.399414
H	0.261473	0.039969	-1.659081
H	1.165406	2.074372	1.106802
H	-3.633966	0.058056	-2.114124
H	3.227671	1.131228	0.711630
O	-0.307000	1.340842	-2.060176
H	-1.258834	1.173438	-2.145901
O	3.073623	-1.066495	-1.401554
H	3.323867	-1.919026	-1.036496
H	-0.223966	1.966975	-1.307315
H	3.476310	-0.365504	-0.811137
O	-2.928611	0.330239	-1.524301
H	-2.506602	-0.482590	-1.203050
O	1.859795	1.571358	1.568895
H	1.431521	0.740693	1.792790
O	3.983843	0.775834	0.180935
H	4.407874	1.529074	-0.232316
O	-0.285423	2.809598	0.221463
H	-0.316038	3.768710	0.220235
H	-1.180511	2.497900	0.556568
O	-2.638339	1.948778	0.886801
H	-2.960322	1.507562	0.088430
H	-2.600408	1.244807	1.566795
O	-2.299199	-0.212572	2.545475
H	-1.470134	-0.512789	2.152699
H	-2.912536	-0.937866	2.418600

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	1.415450
B1	F4	1.364851
B1	O5	1.491760
B1	F2	1.406007
O5	H6	1.045897
O5	H7	1.033922
H8	O19	0.974027
H9	O17	0.958906
H10	O21	0.989817
O11	H15	0.982719
O11	H12	0.970238
O13	H16	1.001068
O13	H14	0.960572
O17	H18	0.970559
O19	H20	0.961016
O21	H22	0.958097
O23	H25	1.005303
O23	H24	0.959601
O26	H28	0.979493
O26	H27	0.967337
O29	H30	0.965273
O29	H31	0.958296

Total SCF energy

	Value	Units
Total Energy	-1010.55495763	Eh
Nuclear Repulsion	1087.80460061	Eh
Electronic Energy	-2098.35955824	Eh
One Electron Energy	-3568.39410426	Eh
Two Electron Energy	1470.03454602	Eh
Potential Energy	-2015.01689921	Eh
Kinetic Energy	1004.46194158	Eh
Virial Ratio	2.00606595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70499	-1.48582	-0.78083
y	17.60200	-16.78805	0.81394
z	-1.00095	0.18242	-0.81852
μ [Debye]			3.54230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55495763	Eh
Dispersion correction	-0.01295346	Eh
Final Single Point Energy	-1010.45911292	Eh
Nuclear Repulsion	1087.80460061	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.057727	-1.545377	-0.200248
F	-1.410772	-1.761098	-0.519824
F	-0.014650	-0.679609	0.917972
F	0.597355	-2.710706	0.079286
O	0.600006	-0.893824	-1.369987
H	1.642041	-0.971652	-1.413006
H	0.262180	0.038135	-1.665629
H	1.165966	2.094539	1.108237
H	-3.628679	0.054728	-2.106842
H	3.218590	1.127788	0.716873
O	-0.305947	1.340227	-2.057335
H	-1.257926	1.171684	-2.139759
O	3.071706	-1.071107	-1.410379
H	3.324036	-1.922389	-1.043636
H	-0.221478	1.966788	-1.305186
H	3.467124	-0.370469	-0.814399
O	-2.925783	0.325070	-1.513304
H	-2.501547	-0.488175	-1.195397
O	1.856891	1.589955	1.573766
H	1.424138	0.763388	1.803548
O	3.973051	0.761246	0.191045
H	4.412056	1.510243	-0.215034
O	-0.286748	2.820141	0.220126
H	-0.323461	3.779064	0.206917
H	-1.180559	2.507716	0.557030
O	-2.635005	1.950098	0.891848
H	-2.956752	1.508135	0.093796
H	-2.595875	1.246119	1.571169
O	-2.297091	-0.221945	2.544187
H	-1.465865	-0.517597	2.153429
H	-2.910284	-0.944425	2.402676

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	1.414859
B1	F4	1.365746
B1	O5	1.491785
B1	F2	1.406910
O5	H6	1.045823
O5	H7	1.034446
H8	O19	0.974012
H9	O17	0.958872
H10	O21	0.989980
O11	H15	0.982569
O11	H12	0.970291
O13	H16	1.001220
O13	H14	0.960652
O17	H18	0.970777
O19	H20	0.960879
O21	H22	0.958448
O23	H25	1.004993
O23	H24	0.959716
O26	H28	0.979078
O26	H27	0.967336
O29	H30	0.964903
O29	H31	0.958128

Total SCF energy

	Value	Units
Total Energy	-1010.55487573	Eh
Nuclear Repulsion	1087.73875074	Eh
Electronic Energy	-2098.29362647	Eh
One Electron Energy	-3568.26467795	Eh
Two Electron Energy	1469.97105148	Eh
Potential Energy	-2015.01283110	Eh
Kinetic Energy	1004.45795536	Eh
Virial Ratio	2.00606986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68838	-1.45898	-0.77059
y	17.60095	-16.77306	0.82789
z	-0.96688	0.13945	-0.82743
μ [Debye]			3.56201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55487573	Eh
Dispersion correction	-0.01294839	Eh
Final Single Point Energy	-1010.45911136	Eh
Nuclear Repulsion	1087.73875074	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.056798	-1.546153	-0.202512
F	-1.409563	-1.762265	-0.522409
F	-0.014036	-0.680142	0.914961
F	0.598209	-2.711087	0.077059
O	0.600441	-0.895175	-1.372445
H	1.642507	-0.972441	-1.414521
H	0.262978	0.037211	-1.666873
H	1.164148	2.097528	1.107674
H	-3.629279	0.054144	-2.103870
H	3.217521	1.126510	0.718350
O	-0.306326	1.339897	-2.058324
H	-1.258416	1.171498	-2.139146
O	3.071809	-1.071917	-1.411331
H	3.323277	-1.923440	-1.043891
H	-0.220987	1.965895	-1.305824
H	3.466818	-0.372800	-0.813976
O	-2.925478	0.324972	-1.511744
H	-2.503105	-0.488141	-1.190854
O	1.856361	1.594677	1.573031
H	1.424155	0.769114	1.807511
O	3.971035	0.758645	0.192751
H	4.414822	1.506959	-0.209071
O	-0.287847	2.821624	0.218758
H	-0.326948	3.780264	0.204635
H	-1.180380	2.507328	0.557750
O	-2.636120	1.951936	0.893563
H	-2.957624	1.508124	0.096433
H	-2.595022	1.248658	1.573495
O	-2.295107	-0.222910	2.543837
H	-1.463577	-0.516610	2.151518
H	-2.908436	-0.945223	2.397451

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	1.414408
B1	F4	1.365381
B1	O5	1.491469
B1	F2	1.406773
O5	H6	1.045773
O5	H7	1.034366
H8	O19	0.973948
H9	O17	0.958800
H10	O21	0.989627
O11	H15	0.982554
O11	H12	0.970240
O13	H16	1.000815
O13	H14	0.960906
O17	H18	0.970836
O19	H20	0.960904
O21	H22	0.958322
O23	H25	1.005143
O23	H24	0.959541
O26	H28	0.979079
O26	H27	0.967342
O29	H30	0.965203
O29	H31	0.958821

Total SCF energy

	Value	Units
Total Energy	-1010.55486235	Eh
Nuclear Repulsion	1087.67076327	Eh
Electronic Energy	-2098.22562562	Eh
One Electron Energy	-3568.12510973	Eh
Two Electron Energy	1469.89948411	Eh
Potential Energy	-2015.01464669	Eh
Kinetic Energy	1004.45978434	Eh
Virial Ratio	2.00606802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68267	-1.44896	-0.76630
y	17.60537	-16.77838	0.82699
z	-0.93549	0.11917	-0.81632
μ [Debye]			3.53803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55486235	Eh
Dispersion correction	-0.01294579	Eh
Final Single Point Energy	-1010.45911834	Eh
Nuclear Repulsion	1087.67076327	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.056005	-1.547326	-0.204180
F	-1.408258	-1.762484	-0.525290
F	-0.013769	-0.682920	0.914177
F	0.598355	-2.712075	0.074516
O	0.602121	-0.895666	-1.372880
H	1.644489	-0.970803	-1.413072
H	0.263298	0.035275	-1.668515
H	1.162258	2.095359	1.105342
H	-3.632080	0.055756	-2.100896
H	3.216830	1.127212	0.716198
O	-0.307753	1.339468	-2.060207
H	-1.259803	1.170972	-2.140620
O	3.073007	-1.071983	-1.409469
H	3.322490	-1.923596	-1.040538
H	-0.222764	1.965306	-1.307548
H	3.469123	-0.373579	-0.812816
O	-2.927794	0.326488	-1.509327
H	-2.504422	-0.486998	-1.190632
O	1.855942	1.595634	1.572145
H	1.425840	0.769745	1.809258
O	3.972172	0.758652	0.194390
H	4.420177	1.505839	-0.204319
O	-0.289695	2.818973	0.218993
H	-0.325760	3.777537	0.204409
H	-1.183809	2.508703	0.556931
O	-2.639450	1.953822	0.895652
H	-2.961169	1.510091	0.098555
H	-2.597137	1.249942	1.574874
O	-2.291360	-0.221465	2.542861
H	-1.461064	-0.514865	2.146913
H	-2.904957	-0.944336	2.397093

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	1.414109
B1	F4	1.364734
B1	O5	1.491191
B1	F2	1.406411
O5	H6	1.045845
O5	H7	1.033853
H8	O19	0.974078
H9	O17	0.958785
H10	O21	0.989273
O11	H15	0.982544
O11	H12	0.970184
O13	H16	1.000335
O13	H14	0.961039
O17	H18	0.970860
O19	H20	0.960887
O21	H22	0.958105
O23	H25	1.004942
O23	H24	0.959353
O26	H28	0.979071
O26	H27	0.967349
O29	H30	0.965531
O29	H31	0.959319

Total SCF energy

	Value	Units
Total Energy	-1010.55487244	Eh
Nuclear Repulsion	1087.60372846	Eh
Electronic Energy	-2098.15860089	Eh
One Electron Energy	-3567.98820141	Eh
Two Electron Energy	1469.82960052	Eh
Potential Energy	-2015.01877811	Eh
Kinetic Energy	1004.46390567	Eh
Virial Ratio	2.00606390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67871	-1.43939	-0.76068
y	17.61575	-16.79046	0.82529
z	-0.92089	0.10242	-0.81847
μ [Debye]			3.53083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55487244	Eh
Dispersion correction	-0.01294274	Eh
Final Single Point Energy	-1010.45912446	Eh
Nuclear Repulsion	1087.60372846	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.054756	-1.547825	-0.206749
F	-1.407175	-1.763261	-0.527002
F	-0.011825	-0.682080	0.910542
F	0.599745	-2.712217	0.072910
O	0.602973	-0.897171	-1.376533
H	1.645575	-0.971341	-1.415690
H	0.263753	0.033429	-1.671380
H	1.159914	2.097801	1.103928
H	-3.634207	0.055794	-2.095963
H	3.216120	1.126634	0.718562
O	-0.309521	1.338649	-2.061860
H	-1.261616	1.169718	-2.140771
O	3.073961	-1.072992	-1.409944
H	3.321657	-1.924571	-1.039939
H	-0.224153	1.964380	-1.309237
H	3.468950	-0.374352	-0.812873
O	-2.929433	0.327154	-1.505199
H	-2.504705	-0.486144	-1.187871
O	1.854340	1.599618	1.571455
H	1.424390	0.774861	1.812907
O	3.971275	0.755154	0.198513
H	4.426520	1.500791	-0.195289
O	-0.291494	2.819437	0.217113
H	-0.328073	3.778128	0.201962
H	-1.184756	2.508808	0.556985
O	-2.641170	1.956129	0.898077
H	-2.963451	1.512442	0.101170
H	-2.597216	1.251622	1.576551
O	-2.287910	-0.222025	2.540133
H	-1.457985	-0.514368	2.142568
H	-2.900631	-0.945543	2.394957

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	1.414106
B1	F4	1.364694
B1	O5	1.491426
B1	F2	1.406418
O5	H6	1.045970
O5	H7	1.033451
H8	O19	0.974164
H9	O17	0.958825
H10	O21	0.989296
O11	H15	0.982481
O11	H12	0.970180
O13	H16	1.000304
O13	H14	0.960960
O17	H18	0.970847
O19	H20	0.960927
O21	H22	0.958281
O23	H25	1.004948
O23	H24	0.959508
O26	H28	0.979076
O26	H27	0.967359
O29	H30	0.965556
O29	H31	0.959157

Total SCF energy

	Value	Units
Total Energy	-1010.55487148	Eh
Nuclear Repulsion	1087.54242689	Eh
Electronic Energy	-2098.09729837	Eh
One Electron Energy	-3567.86752948	Eh
Two Electron Energy	1469.77023111	Eh
Potential Energy	-2015.01760009	Eh
Kinetic Energy	1004.46272861	Eh
Virial Ratio	2.00606508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67053	-1.42525	-0.75471
y	17.61704	-16.79374	0.82330
z	-0.89400	0.08285	-0.81116
μ [Debye]			3.50859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55487148	Eh
Dispersion correction	-0.01294042	Eh
Final Single Point Energy	-1010.45912565	Eh
Nuclear Repulsion	1087.54242689	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF131_orca
B	-0.054756	-1.547825	-0.206749
F	-1.407175	-1.763261	-0.527002
F	-0.011825	-0.682080	0.910542
F	0.599745	-2.712217	0.072910
O	0.602973	-0.897171	-1.376533
H	1.645575	-0.971341	-1.415690
H	0.263753	0.033429	-1.671380
H	1.159914	2.097801	1.103928
H	-3.634207	0.055794	-2.095963
H	3.216120	1.126634	0.718562
O	-0.309521	1.338649	-2.061860
H	-1.261616	1.169718	-2.140771
O	3.073961	-1.072992	-1.409944
H	3.321657	-1.924571	-1.039939
H	-0.224153	1.964380	-1.309237
H	3.468950	-0.374352	-0.812873
O	-2.929433	0.327154	-1.505199
H	-2.504705	-0.486144	-1.187871
O	1.854340	1.599618	1.571455
H	1.424390	0.774861	1.812907
O	3.971275	0.755154	0.198513
H	4.426520	1.500791	-0.195289
O	-0.291494	2.819437	0.217113
H	-0.328073	3.778128	0.201962
H	-1.184756	2.508808	0.556985
O	-2.641170	1.956129	0.898077
H	-2.963451	1.512442	0.101170
H	-2.597216	1.251622	1.576551
O	-2.287910	-0.222025	2.540133
H	-1.457985	-0.514368	2.142568
H	-2.900631	-0.945543	2.394957

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	1.414106
B1	F4	1.364694
B1	O5	1.491426
B1	F2	1.406418
O5	H6	1.045970
O5	H7	1.033451
H8	O19	0.974164
H9	O17	0.958825
H10	O21	0.989296
O11	H15	0.982481
O11	H12	0.970180
O13	H16	1.000304
O13	H14	0.960960
O17	H18	0.970847
O19	H20	0.960927
O21	H22	0.958281
O23	H25	1.004948
O23	H24	0.959508
O26	H28	0.979076
O26	H27	0.967359
O29	H30	0.965556
O29	H31	0.959157

Total SCF energy

	Value	Units
Total Energy	-1010.55486599	Eh
Nuclear Repulsion	1087.54242689	Eh
Electronic Energy	-2098.09729288	Eh
One Electron Energy	-3567.86719868	Eh
Two Electron Energy	1469.76990579	Eh
Potential Energy	-2015.01724103	Eh
Kinetic Energy	1004.46237504	Eh
Virial Ratio	2.00606542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67053	-1.42525	-0.75472
y	17.61704	-16.79370	0.82334
z	-0.89400	0.08281	-0.81120
μ [Debye]			3.50871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55486599	Eh
Dispersion correction	-0.01294042	Eh
Final Single Point Energy	-1010.45912016	Eh
Nuclear Repulsion	1087.54242689	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF131_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498027
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