/9H2O/9Agua-BF3/gas CONF132

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.347421	-1.764210	-0.247675
F	-1.727982	-1.986235	-0.277606
F	-0.084360	-0.828876	0.778390
F	0.374096	-2.904175	-0.055379
O	0.050303	-1.179246	-1.576238
H	1.063902	-1.186530	-1.768586
H	-0.403923	-0.292000	-1.831497
H	1.230099	1.940163	0.542868
H	-4.160474	0.191843	-0.272183
H	3.209301	0.782017	0.192106
O	-1.133212	0.995030	-2.056553
H	-2.005796	0.877248	-1.649088
O	2.528126	-1.278183	-1.962596
H	2.804645	-2.165704	-1.718618
H	-0.716023	1.714865	-1.538646
H	3.066724	-0.655452	-1.406259
O	-3.222375	0.346498	-0.146179
H	-2.810858	-0.527501	-0.054748
O	1.752518	1.274426	1.032042
H	1.239127	0.460727	0.924058
O	3.870658	0.375034	-0.408695
H	4.323773	1.098478	-0.844394
O	-0.123619	2.827709	-0.281230
H	-0.848846	2.728822	0.415640
H	-0.060398	3.762195	-0.489272
O	-1.933775	2.380808	1.481665
H	-1.450810	1.965685	2.225613
H	-2.489598	1.688645	1.093290
O	-0.246392	1.163395	3.302168
H	-0.360520	0.214014	3.211250
H	0.591560	1.347096	2.857203

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	1.398621
B1	O5	1.505140
B1	F4	1.362749
B1	F3	1.413103
O5	H6	1.031714
O5	H7	1.028924
H8	O19	0.977455
H9	O17	0.959075
H10	O21	0.981830
O11	H12	0.970208
O11	H15	0.980019
O13	H14	0.961084
O13	H16	0.993676
O17	H18	0.970351
O19	H20	0.968162
O21	H22	0.958393
O23	H25	0.959449
O23	H24	1.010624
O26	H28	0.968950
O26	H27	0.979306
O29	H30	0.960529
O29	H31	0.966387

Total SCF energy

	Value	Units
Total Energy	-1010.55766261	Eh
Nuclear Repulsion	1088.14623586	Eh
Electronic Energy	-2098.70389847	Eh
One Electron Energy	-3568.74017490	Eh
Two Electron Energy	1470.03627644	Eh
Potential Energy	-2014.99285209	Eh
Kinetic Energy	1004.43518948	Eh
Virial Ratio	2.00609544

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94685	-3.99186	-0.04501
y	20.00449	-18.68177	1.32272
z	-0.09398	-0.45743	-0.55141
μ [Debye]			3.64433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55766261	Eh
Dispersion correction	-0.01316943	Eh
Final Single Point Energy	-1010.46005358	Eh
Nuclear Repulsion	1088.14623586	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.349412	-1.766080	-0.241269
F	-1.728618	-1.994512	-0.277086
F	-0.095856	-0.827559	0.784790
F	0.376809	-2.902804	-0.043792
O	0.049874	-1.176579	-1.567748
H	1.063338	-1.186388	-1.763350
H	-0.402706	-0.287707	-1.824089
H	1.233225	1.937696	0.540328
H	-4.159349	0.191015	-0.276697
H	3.205796	0.784585	0.186750
O	-1.131124	0.998291	-2.056126
H	-2.005668	0.883275	-1.652466
O	2.525655	-1.274006	-1.966526
H	2.801460	-2.161986	-1.724280
H	-0.714934	1.719366	-1.538657
H	3.065352	-0.652852	-1.409564
O	-3.220763	0.343792	-0.152968
H	-2.811086	-0.530950	-0.059548
O	1.750741	1.271157	1.033713
H	1.236578	0.458489	0.922395
O	3.869160	0.374777	-0.410224
H	4.326222	1.096302	-0.844990
O	-0.120796	2.828829	-0.280729
H	-0.850406	2.728195	0.411201
H	-0.057803	3.763604	-0.487332
O	-1.931921	2.376861	1.479596
H	-1.449661	1.962986	2.224659
H	-2.486855	1.683969	1.091109
O	-0.245552	1.163419	3.301590
H	-0.358145	0.213765	3.210731
H	0.594904	1.347622	2.861431

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	1.398454
B1	O5	1.505486
B1	F4	1.363281
B1	F3	1.413474
O5	H6	1.032214
O5	H7	1.029870
H8	O19	0.977510
H9	O17	0.958954
H10	O21	0.982025
O11	H12	0.970050
O11	H15	0.980274
O13	H14	0.960864
O13	H16	0.993636
O17	H18	0.970431
O19	H20	0.968083
O21	H22	0.958397
O23	H25	0.959405
O23	H24	1.010557
O26	H28	0.969006
O26	H27	0.979278
O29	H30	0.960612
O29	H31	0.966456

Total SCF energy

	Value	Units
Total Energy	-1010.55765703	Eh
Nuclear Repulsion	1088.23213401	Eh
Electronic Energy	-2098.78979104	Eh
One Electron Energy	-3568.92515533	Eh
Two Electron Energy	1470.13536429	Eh
Potential Energy	-2014.98789215	Eh
Kinetic Energy	1004.43023512	Eh
Virial Ratio	2.00610040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97339	-4.01156	-0.03817
y	20.02311	-18.69233	1.33078
z	-0.15569	-0.40426	-0.55995
μ [Debye]			3.67109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55765703	Eh
Dispersion correction	-0.01317478	Eh
Final Single Point Energy	-1010.46008651	Eh
Nuclear Repulsion	1088.23213401	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.361234	-1.771929	-0.204030
F	-1.732524	-2.038270	-0.269794
F	-0.156561	-0.818546	0.823395
F	0.391927	-2.890148	0.017285
O	0.046100	-1.162905	-1.521069
H	1.058153	-1.182457	-1.734832
H	-0.401663	-0.269562	-1.786307
H	1.235559	1.930003	0.538314
H	-4.155763	0.185769	-0.305068
H	3.199187	0.780328	0.169770
O	-1.117381	1.013279	-2.055963
H	-1.999873	0.907641	-1.668123
O	2.509568	-1.254443	-1.989689
H	2.788361	-2.143818	-1.758430
H	-0.705671	1.739085	-1.539797
H	3.056630	-0.638337	-1.434075
O	-3.214932	0.329485	-0.190487
H	-2.814047	-0.548920	-0.091414
O	1.751513	1.256292	1.023318
H	1.221924	0.451667	0.926439
O	3.863569	0.372438	-0.428530
H	4.333355	1.094187	-0.849537
O	-0.112918	2.836602	-0.286653
H	-0.831097	2.727649	0.415702
H	-0.048539	3.774587	-0.477706
O	-1.923166	2.354299	1.466121
H	-1.442181	1.946421	2.215605
H	-2.468611	1.655955	1.073740
O	-0.243493	1.162829	3.306786
H	-0.349257	0.212906	3.207567
H	0.601586	1.354387	2.878286

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	1.416486
B1	F2	1.398463
B1	O5	1.507124
B1	F4	1.366252
O5	H6	1.034567
O5	H7	1.033878
H8	O19	0.977407
H9	O17	0.958617
H10	O21	0.982721
O11	H12	0.969727
O11	H15	0.981186
O13	H14	0.960309
O13	H16	0.993766
O17	H18	0.970628
O19	H20	0.968128
O21	H22	0.958576
O23	H25	0.959407
O23	H24	1.010423
O26	H28	0.969101
O26	H27	0.979509
O29	H30	0.960929
O29	H31	0.966677

Total SCF energy

	Value	Units
Total Energy	-1010.55719201	Eh
Nuclear Repulsion	1088.41383247	Eh
Electronic Energy	-2098.97102448	Eh
One Electron Energy	-3569.32930250	Eh
Two Electron Energy	1470.35827802	Eh
Potential Energy	-2014.96060935	Eh
Kinetic Energy	1004.40341734	Eh
Virial Ratio	2.00612680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12028	-4.12630	-0.00602
y	20.09839	-18.72071	1.37768
z	-0.45026	-0.09611	-0.54637
μ [Debye]			3.76715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55719201	Eh
Dispersion correction	-0.01320147	Eh
Final Single Point Energy	-1010.45997712	Eh
Nuclear Repulsion	1088.41383247	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.361391	-1.768491	-0.202160
F	-1.732673	-2.032216	-0.265347
F	-0.150737	-0.818811	0.826593
F	0.388489	-2.888493	0.014810
O	0.045957	-1.163359	-1.520173
H	1.056984	-1.182646	-1.735812
H	-0.402393	-0.271719	-1.786303
H	1.235803	1.929302	0.534839
H	-4.157641	0.187165	-0.308834
H	3.200248	0.774778	0.172635
O	-1.112820	1.012322	-2.054453
H	-1.994802	0.903520	-1.666016
O	2.507937	-1.256256	-1.989500
H	2.793176	-2.144991	-1.761884
H	-0.701718	1.737327	-1.536958
H	3.055353	-0.638053	-1.436045
O	-3.217197	0.330789	-0.190133
H	-2.816665	-0.547719	-0.094215
O	1.753115	1.258802	1.022277
H	1.224908	0.452909	0.929447
O	3.863313	0.372594	-0.430802
H	4.329064	1.097833	-0.849944
O	-0.111545	2.838703	-0.282878
H	-0.842423	2.726799	0.405867
H	-0.049563	3.776335	-0.476325
O	-1.922716	2.353244	1.467811
H	-1.440247	1.942807	2.214831
H	-2.468996	1.656341	1.074333
O	-0.242192	1.162189	3.309573
H	-0.350822	0.212899	3.208311
H	0.600720	1.352563	2.877287

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	1.415839
B1	F2	1.397840
B1	O5	1.506411
B1	F4	1.365211
O5	H6	1.033948
O5	H7	1.032891
H8	O19	0.977127
H9	O17	0.958725
H10	O21	0.982621
O11	H12	0.969852
O11	H15	0.981039
O13	H14	0.960739
O13	H16	0.994058
O17	H18	0.970259
O19	H20	0.968031
O21	H22	0.958424
O23	H25	0.959384
O23	H24	1.010482
O26	H28	0.968979
O26	H27	0.979425
O29	H30	0.960836
O29	H31	0.966237

Total SCF energy

	Value	Units
Total Energy	-1010.55728323	Eh
Nuclear Repulsion	1088.57476277	Eh
Electronic Energy	-2099.13204599	Eh
One Electron Energy	-3569.63654991	Eh
Two Electron Energy	1470.50450392	Eh
Potential Energy	-2014.97155749	Eh
Kinetic Energy	1004.41427427	Eh
Virial Ratio	2.00611601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10511	-4.12368	-0.01857
y	20.06677	-18.69951	1.36726
z	-0.48381	-0.08447	-0.56828
μ [Debye]			3.76382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55728323	Eh
Dispersion correction	-0.01320272	Eh
Final Single Point Energy	-1010.46005072	Eh
Nuclear Repulsion	1088.57476277	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.360258	-1.764449	-0.202211
F	-1.733129	-2.016941	-0.259261
F	-0.135696	-0.821368	0.827956
F	0.380097	-2.890265	0.007202
O	0.047328	-1.165709	-1.521728
H	1.057116	-1.185920	-1.738377
H	-0.399508	-0.274987	-1.787254
H	1.236128	1.930276	0.531372
H	-4.160544	0.190210	-0.313448
H	3.197925	0.775564	0.170812
O	-1.110086	1.007745	-2.052657
H	-1.991592	0.897359	-1.663107
O	2.508106	-1.259983	-1.987517
H	2.801412	-2.147987	-1.765621
H	-0.699554	1.733746	-1.536699
H	3.055096	-0.639926	-1.435188
O	-3.220417	0.333672	-0.190338
H	-2.820990	-0.544785	-0.092193
O	1.752922	1.263326	1.024347
H	1.229964	0.454784	0.929186
O	3.862465	0.374143	-0.431125
H	4.324636	1.100176	-0.852384
O	-0.113751	2.838788	-0.281202
H	-0.840901	2.727801	0.411551
H	-0.051497	3.776205	-0.475832
O	-1.925316	2.352837	1.467923
H	-1.443507	1.943032	2.215744
H	-2.471458	1.655969	1.074587
O	-0.243725	1.161063	3.308989
H	-0.352147	0.211640	3.210012
H	0.599400	1.350450	2.877283

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	1.414593
B1	F2	1.397062
B1	O5	1.505238
B1	F4	1.363613
O5	H6	1.032965
O5	H7	1.031287
H8	O19	0.977201
H9	O17	0.958945
H10	O21	0.982385
O11	H12	0.970045
O11	H15	0.980728
O13	H14	0.961154
O13	H16	0.994352
O17	H18	0.969980
O19	H20	0.967616
O21	H22	0.958220
O23	H25	0.959431
O23	H24	1.010432
O26	H28	0.968819
O26	H27	0.979447
O29	H30	0.960706
O29	H31	0.965970

Total SCF energy

	Value	Units
Total Energy	-1010.55744544	Eh
Nuclear Repulsion	1088.87661719	Eh
Electronic Energy	-2099.43406263	Eh
One Electron Energy	-3570.24093012	Eh
Two Electron Energy	1470.80686749	Eh
Potential Energy	-2014.98914372	Eh
Kinetic Energy	1004.43169828	Eh
Virial Ratio	2.00609872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.09586	-4.10996	-0.01410
y	20.03131	-18.67550	1.35581
z	-0.49220	-0.08794	-0.58013
μ [Debye]			3.74858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55744544	Eh
Dispersion correction	-0.01320166	Eh
Final Single Point Energy	-1010.4601019	Eh
Nuclear Repulsion	1088.87661719	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.361363	-1.763552	-0.192137
F	-1.734859	-2.013110	-0.250235
F	-0.136135	-0.821425	0.838528
F	0.376857	-2.890545	0.017548
O	0.048322	-1.165287	-1.510614
H	1.057234	-1.187721	-1.730957
H	-0.397250	-0.274722	-1.778995
H	1.235031	1.932545	0.537597
H	-4.161399	0.193566	-0.327714
H	3.197248	0.775684	0.164932
O	-1.104411	1.007746	-2.049950
H	-1.988107	0.899323	-1.664449
O	2.505446	-1.258927	-1.993863
H	2.804696	-2.146824	-1.780119
H	-0.695861	1.735757	-1.535351
H	3.054015	-0.640085	-1.441700
O	-3.221249	0.333991	-0.200715
H	-2.824969	-0.545751	-0.099004
O	1.756721	1.262185	1.020831
H	1.229062	0.455650	0.932826
O	3.860316	0.375329	-0.439289
H	4.321990	1.102531	-0.859153
O	-0.111372	2.840423	-0.279360
H	-0.842174	2.726301	0.409315
H	-0.049965	3.778222	-0.472431
O	-1.924619	2.347170	1.465832
H	-1.443940	1.936277	2.213723
H	-2.471464	1.651782	1.070886
O	-0.245578	1.158864	3.312114
H	-0.351098	0.209293	3.210939
H	0.597413	1.351745	2.881764

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	1.414426
B1	F2	1.397192
B1	O5	1.504707
B1	F4	1.363470
O5	H6	1.032936
O5	H7	1.031343
H8	O19	0.977271
H9	O17	0.959026
H10	O21	0.982358
O11	H12	0.970199
O11	H15	0.980676
O13	H14	0.961040
O13	H16	0.994373
O17	H18	0.970221
O19	H20	0.967816
O21	H22	0.958254
O23	H25	0.959434
O23	H24	1.010628
O26	H28	0.968807
O26	H27	0.979401
O29	H30	0.960758
O29	H31	0.965939

Total SCF energy

	Value	Units
Total Energy	-1010.55742613	Eh
Nuclear Repulsion	1088.98948440	Eh
Electronic Energy	-2099.54691054	Eh
One Electron Energy	-3570.47673606	Eh
Two Electron Energy	1470.92982552	Eh
Potential Energy	-2014.98977691	Eh
Kinetic Energy	1004.43235078	Eh
Virial Ratio	2.00609805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10327	-4.12461	-0.02133
y	20.02696	-18.66671	1.36025
z	-0.58140	-0.00546	-0.58686
μ [Debye]			3.76593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55742613	Eh
Dispersion correction	-0.0132031	Eh
Final Single Point Energy	-1010.46010433	Eh
Nuclear Repulsion	1088.9894844	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.363039	-1.761589	-0.168274
F	-1.737639	-2.009808	-0.228952
F	-0.140253	-0.818800	0.862689
F	0.374100	-2.889006	0.044545
O	0.049271	-1.163834	-1.485403
H	1.056376	-1.191924	-1.715865
H	-0.394681	-0.273719	-1.760870
H	1.238381	1.931380	0.533539
H	-4.162532	0.198825	-0.360077
H	3.192566	0.773200	0.153972
O	-1.092589	1.009480	-2.045594
H	-1.979094	0.904019	-1.665656
O	2.498826	-1.255259	-2.008823
H	2.809732	-2.142428	-1.809846
H	-0.684768	1.737947	-1.531207
H	3.049380	-0.637124	-1.457796
O	-3.223026	0.335352	-0.224436
H	-2.830030	-0.545919	-0.118155
O	1.760436	1.262534	1.018307
H	1.230061	0.456635	0.939647
O	3.854124	0.376703	-0.455321
H	4.313169	1.106953	-0.873067
O	-0.108183	2.845148	-0.275014
H	-0.839527	2.725119	0.412181
H	-0.047489	3.784070	-0.462723
O	-1.924847	2.334902	1.460924
H	-1.446531	1.921790	2.209019
H	-2.470756	1.641767	1.060686
O	-0.249509	1.154031	3.316395
H	-0.349271	0.203995	3.212687
H	0.595917	1.351928	2.893241

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	1.414698
B1	F2	1.398149
B1	O5	1.504041
B1	F4	1.363721
O5	H6	1.033519
O5	H7	1.032124
H8	O19	0.977188
H9	O17	0.959015
H10	O21	0.982907
O11	H12	0.970240
O11	H15	0.980600
O13	H14	0.960897
O13	H16	0.994400
O17	H18	0.970763
O19	H20	0.967966
O21	H22	0.958384
O23	H25	0.959423
O23	H24	1.010697
O26	H28	0.968836
O26	H27	0.979333
O29	H30	0.960873
O29	H31	0.965903

Total SCF energy

	Value	Units
Total Energy	-1010.55735177	Eh
Nuclear Repulsion	1089.17777224	Eh
Electronic Energy	-2099.73512400	Eh
One Electron Energy	-3570.86499459	Eh
Two Electron Energy	1471.12987059	Eh
Potential Energy	-2014.98435303	Eh
Kinetic Energy	1004.42700127	Eh
Virial Ratio	2.00610333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13363	-4.14705	-0.01343
y	20.00504	-18.64774	1.35730
z	-0.80392	0.19137	-0.61256
μ [Debye]			3.78520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55735177	Eh
Dispersion correction	-0.01321085	Eh
Final Single Point Energy	-1010.46007238	Eh
Nuclear Repulsion	1089.17777224	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.361420	-1.759189	-0.159009
F	-1.737552	-2.003786	-0.216592
F	-0.134382	-0.816173	0.870662
F	0.372611	-2.888427	0.053706
O	0.049750	-1.164597	-1.477587
H	1.055322	-1.197555	-1.714000
H	-0.391735	-0.273626	-1.754220
H	1.240348	1.933293	0.538636
H	-4.160807	0.201459	-0.376923
H	3.190316	0.774467	0.147045
O	-1.089301	1.007955	-2.043767
H	-1.977123	0.904593	-1.666045
O	2.495654	-1.255653	-2.013425
H	2.812076	-2.142295	-1.821795
H	-0.682839	1.738279	-1.530855
H	3.046451	-0.637117	-1.462965
O	-3.222120	0.338142	-0.236471
H	-2.829472	-0.542437	-0.122554
O	1.764370	1.263567	1.020215
H	1.233595	0.458270	0.942771
O	3.851404	0.377655	-0.462639
H	4.306720	1.107916	-0.884168
O	-0.106670	2.844206	-0.271662
H	-0.837857	2.723527	0.415373
H	-0.046148	3.783240	-0.458441
O	-1.926951	2.331395	1.459255
H	-1.450318	1.918096	2.208332
H	-2.472873	1.639255	1.057552
O	-0.254327	1.150161	3.318256
H	-0.350094	0.199914	3.212968
H	0.591950	1.351806	2.899064

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	1.414584
B1	F2	1.398886
B1	O5	1.503745
B1	F4	1.363535
O5	H6	1.033515
O5	H7	1.032116
H8	O19	0.977267
H9	O17	0.958928
H10	O21	0.982961
O11	H12	0.970353
O11	H15	0.980644
O13	H14	0.960718
O13	H16	0.994470
O17	H18	0.970860
O19	H20	0.967586
O21	H22	0.958270
O23	H25	0.959340
O23	H24	1.010552
O26	H28	0.968738
O26	H27	0.979342
O29	H30	0.960847
O29	H31	0.965695

Total SCF energy

	Value	Units
Total Energy	-1010.55737919	Eh
Nuclear Repulsion	1089.37870396	Eh
Electronic Energy	-2099.93608315	Eh
One Electron Energy	-3571.27287154	Eh
Two Electron Energy	1471.33678839	Eh
Potential Energy	-2014.98628869	Eh
Kinetic Energy	1004.42890950	Eh
Virial Ratio	2.00610145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12176	-4.13660	-0.01484
y	19.98384	-18.62760	1.35624
z	-0.89512	0.26870	-0.62642
μ [Debye]			3.79742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55737919	Eh
Dispersion correction	-0.01321358	Eh
Final Single Point Energy	-1010.46006861	Eh
Nuclear Repulsion	1089.37870396	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.359465	-1.757337	-0.158182
F	-1.735825	-2.003419	-0.213095
F	-0.132200	-0.811408	0.868830
F	0.375711	-2.885443	0.056442
O	0.049461	-1.165223	-1.478650
H	1.055034	-1.196663	-1.713930
H	-0.393267	-0.275014	-1.755783
H	1.242708	1.933665	0.540591
H	-4.157799	0.201842	-0.381624
H	3.190875	0.774920	0.145883
O	-1.089614	1.007209	-2.044210
H	-1.977002	0.903911	-1.665217
O	2.494468	-1.257756	-2.014193
H	2.809662	-2.144385	-1.822622
H	-0.682088	1.736188	-1.530409
H	3.045479	-0.639316	-1.463640
O	-3.219654	0.339202	-0.238432
H	-2.826616	-0.540956	-0.124039
O	1.767234	1.264901	1.022905
H	1.236744	0.459342	0.946074
O	3.849823	0.377954	-0.466075
H	4.302899	1.108148	-0.890196
O	-0.106131	2.842404	-0.269671
H	-0.837596	2.722343	0.417008
H	-0.045856	3.781383	-0.456717
O	-1.928742	2.332647	1.460219
H	-1.453558	1.917815	2.209306
H	-2.475556	1.641894	1.057483
O	-0.257406	1.148522	3.318631
H	-0.352929	0.198431	3.212212
H	0.589786	1.350534	2.901801

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	1.414632
B1	F2	1.399264
B1	O5	1.503814
B1	F4	1.363514
O5	H6	1.033210
O5	H7	1.032125
H8	O19	0.977241
H9	O17	0.958899
H10	O21	0.982999
O11	H12	0.970445
O11	H15	0.980551
O13	H14	0.960290
O13	H16	0.994580
O17	H18	0.970692
O19	H20	0.967599
O21	H22	0.958300
O23	H25	0.959323
O23	H24	1.010437
O26	H28	0.968680
O26	H27	0.979294
O29	H30	0.960793
O29	H31	0.965552

Total SCF energy

	Value	Units
Total Energy	-1010.55740864	Eh
Nuclear Repulsion	1089.50416055	Eh
Electronic Energy	-2100.06156919	Eh
One Electron Energy	-3571.52086549	Eh
Two Electron Energy	1471.45929630	Eh
Potential Energy	-2014.98842825	Eh
Kinetic Energy	1004.43101961	Eh
Virial Ratio	2.00609936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10114	-4.12053	-0.01939
y	19.96130	-18.61030	1.35099
z	-0.90689	0.27844	-0.62845
μ [Debye]			3.78763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55740864	Eh
Dispersion correction	-0.01321534	Eh
Final Single Point Energy	-1010.46007197	Eh
Nuclear Repulsion	1089.50416055	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF132_orca
B	-0.359465	-1.757337	-0.158182
F	-1.735825	-2.003419	-0.213095
F	-0.132200	-0.811408	0.868830
F	0.375711	-2.885443	0.056442
O	0.049461	-1.165223	-1.478650
H	1.055034	-1.196663	-1.713930
H	-0.393267	-0.275014	-1.755783
H	1.242708	1.933665	0.540591
H	-4.157799	0.201842	-0.381624
H	3.190875	0.774920	0.145883
O	-1.089614	1.007209	-2.044210
H	-1.977002	0.903911	-1.665217
O	2.494468	-1.257756	-2.014193
H	2.809662	-2.144385	-1.822622
H	-0.682088	1.736188	-1.530409
H	3.045479	-0.639316	-1.463640
O	-3.219654	0.339202	-0.238432
H	-2.826616	-0.540956	-0.124039
O	1.767234	1.264901	1.022905
H	1.236744	0.459342	0.946074
O	3.849823	0.377954	-0.466075
H	4.302899	1.108148	-0.890196
O	-0.106131	2.842404	-0.269671
H	-0.837596	2.722343	0.417008
H	-0.045856	3.781383	-0.456717
O	-1.928742	2.332647	1.460219
H	-1.453558	1.917815	2.209306
H	-2.475556	1.641894	1.057483
O	-0.257406	1.148522	3.318631
H	-0.352929	0.198431	3.212212
H	0.589786	1.350534	2.901801

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	1.414632
B1	F2	1.399264
B1	O5	1.503814
B1	F4	1.363514
O5	H6	1.033210
O5	H7	1.032125
H8	O19	0.977241
H9	O17	0.958899
H10	O21	0.982999
O11	H12	0.970445
O11	H15	0.980551
O13	H14	0.960290
O13	H16	0.994580
O17	H18	0.970692
O19	H20	0.967599
O21	H22	0.958300
O23	H25	0.959323
O23	H24	1.010437
O26	H28	0.968680
O26	H27	0.979294
O29	H30	0.960793
O29	H31	0.965552

Total SCF energy

	Value	Units
Total Energy	-1010.55741632	Eh
Nuclear Repulsion	1089.50416055	Eh
Electronic Energy	-2100.06157687	Eh
One Electron Energy	-3571.52136806	Eh
Two Electron Energy	1471.45979119	Eh
Potential Energy	-2014.98892788	Eh
Kinetic Energy	1004.43151156	Eh
Virial Ratio	2.00609888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10114	-4.12053	-0.01939
y	19.96130	-18.61031	1.35099
z	-0.90689	0.27846	-0.62843
μ [Debye]			3.78758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55741632	Eh
Dispersion correction	-0.01321534	Eh
Final Single Point Energy	-1010.46007965	Eh
Nuclear Repulsion	1089.50416055	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF132_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498029
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