/6H2O/6Agua-BF3/gas CONF43

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.592067	0.422609	0.206734
F	-0.551400	0.427532	0.994174
F	0.661885	1.578031	-0.569937
F	1.729795	0.286722	0.989529
O	0.545802	-0.747268	-0.750989
H	0.585303	-1.663380	-0.306410
H	-0.241656	-0.715501	-1.431494
H	-0.690928	2.807894	-0.991460
H	-2.762765	0.688250	-0.040182
H	3.246608	-2.335819	2.194793
O	-1.398691	-0.634430	-2.302817
H	-2.081915	-0.062861	-1.843848
O	0.668211	-2.993322	0.456005
H	-0.168403	-3.242252	0.855458
H	-1.197043	-0.206341	-3.137574
H	1.291273	-2.831568	1.203389
O	-2.987478	0.929200	-0.943831
H	-2.599658	1.825395	-1.052798
O	-1.547038	3.223901	-1.162364
H	-1.649487	3.888930	-0.480226
O	2.322968	-2.176444	2.397673
H	2.184221	-1.236498	2.223087

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	1.387681
B1	F3	1.393948
B1	O5	1.512609
B1	F2	1.388381
O5	H6	1.019054
O5	H7	1.041243
H8	O19	0.967054
H9	O17	0.961839
H10	O21	0.958995
O11	H12	1.002067
O11	H15	0.959553
O13	H14	0.959923
O13	H16	0.986384
O17	H18	0.982570
O19	H20	0.958161
O21	H22	0.966038

Total SCF energy

	Value	Units
Total Energy	-781.68948266	Eh
Nuclear Repulsion	671.40793906	Eh
Electronic Energy	-1453.09742172	Eh
One Electron Energy	-2421.65713390	Eh
Two Electron Energy	968.55971218	Eh
Potential Energy	-1558.70572692	Eh
Kinetic Energy	777.01624426	Eh
Virial Ratio	2.00601434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.97153	6.17657	0.20504
y	-5.66670	5.37618	-0.29052
z	-3.66172	3.93467	0.27295
μ [Debye]			1.13940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68948266	Eh
Dispersion correction	-0.00806764	Eh
Final Single Point Energy	-781.62098298	Eh
Nuclear Repulsion	671.40793906	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.592717	0.423156	0.206780
F	-0.549553	0.428450	0.995543
F	0.661814	1.577588	-0.570441
F	1.731559	0.286663	0.988284
O	0.545380	-0.747505	-0.750522
H	0.583700	-1.663404	-0.305729
H	-0.240458	-0.715444	-1.431702
H	-0.691214	2.807513	-0.995450
H	-2.765014	0.686496	-0.040076
H	3.247076	-2.336608	2.199546
O	-1.398233	-0.634213	-2.305643
H	-2.081195	-0.062853	-1.846789
O	0.666282	-2.993571	0.457543
H	-0.170120	-3.241643	0.857951
H	-1.196813	-0.205945	-3.140847
H	1.290368	-2.831287	1.203931
O	-2.987534	0.929774	-0.943523
H	-2.598227	1.825005	-1.050918
O	-1.546426	3.226808	-1.163188
H	-1.650329	3.882818	-0.471847
O	2.322073	-2.174257	2.396360
H	2.185816	-1.234755	2.217634

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	1.387926
B1	F3	1.393399
B1	O5	1.512982
B1	F2	1.388148
O5	H6	1.018911
O5	H7	1.040469
H8	O19	0.967126
H9	O17	0.961725
H10	O21	0.959544
O11	H12	1.001717
O11	H15	0.959974
O13	H14	0.959914
O13	H16	0.986364
O17	H18	0.982106
O19	H20	0.958696
O21	H22	0.966009

Total SCF energy

	Value	Units
Total Energy	-781.68950182	Eh
Nuclear Repulsion	671.32508046	Eh
Electronic Energy	-1453.01458228	Eh
One Electron Energy	-2421.48463681	Eh
Two Electron Energy	968.47005453	Eh
Potential Energy	-1558.70414291	Eh
Kinetic Energy	777.01464110	Eh
Virial Ratio	2.00601644

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.97880	6.18574	0.20694
y	-5.67754	5.37570	-0.30184
z	-3.65660	3.93563	0.27903
μ [Debye]			1.16974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68950182	Eh
Dispersion correction	-0.00806594	Eh
Final Single Point Energy	-781.62101295	Eh
Nuclear Repulsion	671.32508046	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.596033	0.425552	0.206267
F	-0.541509	0.432997	1.000213
F	0.663192	1.575875	-0.573825
F	1.738934	0.287296	0.983022
O	0.544257	-0.748921	-0.748726
H	0.577120	-1.663954	-0.302693
H	-0.234146	-0.715351	-1.433262
H	-0.688834	2.810634	-1.008074
H	-2.771698	0.681336	-0.040398
H	3.247794	-2.338925	2.214774
O	-1.395723	-0.633369	-2.318107
H	-2.079512	-0.066472	-1.858794
O	0.657139	-2.993861	0.464979
H	-0.178252	-3.238221	0.869690
H	-1.196450	-0.202558	-3.153187
H	1.285729	-2.830287	1.207404
O	-2.989347	0.928843	-0.943507
H	-2.598034	1.821918	-1.050282
O	-1.546398	3.232323	-1.157463
H	-1.650435	3.861490	-0.439419
O	2.319741	-2.165735	2.391513
H	2.192045	-1.227805	2.196722

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	1.388771
B1	F3	1.391509
B1	O5	1.514622
B1	F2	1.387230
O5	H6	1.018485
O5	H7	1.037125
H8	O19	0.967241
H9	O17	0.961372
H10	O21	0.960476
O11	H12	0.999954
O11	H15	0.960555
O13	H14	0.959886
O13	H16	0.986447
O17	H18	0.980872
O19	H20	0.960345
O21	H22	0.966417

Total SCF energy

	Value	Units
Total Energy	-781.68948469	Eh
Nuclear Repulsion	671.03724275	Eh
Electronic Energy	-1452.72672744	Eh
One Electron Energy	-2420.89432348	Eh
Two Electron Energy	968.16759603	Eh
Potential Energy	-1558.69940258	Eh
Kinetic Energy	777.00991788	Eh
Virial Ratio	2.00602253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01176	6.22934	0.21759
y	-5.71132	5.38286	-0.32846
z	-3.64125	3.93099	0.28974
μ [Debye]			1.24309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68948469	Eh
Dispersion correction	-0.00805775	Eh
Final Single Point Energy	-781.62104796	Eh
Nuclear Repulsion	671.03724275	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.597631	0.426043	0.205300
F	-0.538856	0.434745	1.000379
F	0.665248	1.575022	-0.576564
F	1.741262	0.287798	0.981029
O	0.544354	-0.749909	-0.748416
H	0.575136	-1.664619	-0.301466
H	-0.232221	-0.715670	-1.433864
H	-0.689743	2.811167	-1.006487
H	-2.773522	0.678587	-0.042498
H	3.246848	-2.339441	2.216556
O	-1.394842	-0.633273	-2.321243
H	-2.078975	-0.067638	-1.861812
O	0.654133	-2.993506	0.467360
H	-0.180827	-3.235974	0.874083
H	-1.195768	-0.201536	-3.155530
H	1.284421	-2.829977	1.208410
O	-2.990153	0.928110	-0.945295
H	-2.598595	1.821538	-1.049126
O	-1.547133	3.233316	-1.153981
H	-1.650201	3.857947	-0.433050
O	2.319371	-2.163712	2.390647
H	2.194076	-1.226205	2.192404

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	1.388798
B1	F3	1.391415
B1	O5	1.515017
B1	F2	1.387022
O5	H6	1.018531
O5	H7	1.036378
H8	O19	0.966996
H9	O17	0.961370
H10	O21	0.959897
O11	H12	0.999529
O11	H15	0.960241
O13	H14	0.959882
O13	H16	0.986489
O17	H18	0.980975
O19	H20	0.959442
O21	H22	0.966395

Total SCF energy

	Value	Units
Total Energy	-781.68945849	Eh
Nuclear Repulsion	670.96734686	Eh
Electronic Energy	-1452.65680536	Eh
One Electron Energy	-2420.74804894	Eh
Two Electron Energy	968.09124358	Eh
Potential Energy	-1558.70343183	Eh
Kinetic Energy	777.01397334	Eh
Virial Ratio	2.00601725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02765	6.24615	0.21850
y	-5.71886	5.38502	-0.33384
z	-3.62765	3.92335	0.29570
μ [Debye]			1.26230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68945849	Eh
Dispersion correction	-0.00805571	Eh
Final Single Point Energy	-781.62105851	Eh
Nuclear Repulsion	670.96734686	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.603667	0.427309	0.200623
F	-0.529784	0.440674	0.998770
F	0.672268	1.571580	-0.588109
F	1.749402	0.290418	0.973275
O	0.545268	-0.754260	-0.747941
H	0.569691	-1.667876	-0.297184
H	-0.226213	-0.718295	-1.435895
H	-0.692544	2.813641	-1.002674
H	-2.778366	0.672091	-0.049552
H	3.244724	-2.341035	2.219857
O	-1.391506	-0.633208	-2.330765
H	-2.076351	-0.069360	-1.872700
O	0.642894	-2.991437	0.476319
H	-0.191239	-3.226197	0.889367
H	-1.191137	-0.199620	-3.162918
H	1.277716	-2.827510	1.213505
O	-2.993354	0.924556	-0.951933
H	-2.601727	1.819124	-1.049981
O	-1.552087	3.235047	-1.137520
H	-1.649588	3.845813	-0.406023
O	2.318865	-2.157610	2.387505
H	2.201025	-1.221012	2.180766

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	1.388682
B1	F3	1.391460
B1	O5	1.516341
B1	F2	1.386336
O5	H6	1.019055
O5	H7	1.034291
H8	O19	0.966737
H9	O17	0.961379
H10	O21	0.958627
O11	H12	0.998379
O11	H15	0.959492
O13	H14	0.959947
O13	H16	0.986567
O17	H18	0.981446
O19	H20	0.957930
O21	H22	0.966356

Total SCF energy

	Value	Units
Total Energy	-781.68934986	Eh
Nuclear Repulsion	670.77294518	Eh
Electronic Energy	-1452.46229504	Eh
One Electron Energy	-2420.34798836	Eh
Two Electron Energy	967.88569333	Eh
Potential Energy	-1558.70850155	Eh
Kinetic Energy	777.01915169	Eh
Virial Ratio	2.00601040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08019	6.30642	0.22623
y	-5.73841	5.39186	-0.34656
z	-3.57251	3.88526	0.31275
μ [Debye]			1.31854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68934986	Eh
Dispersion correction	-0.00804972	Eh
Final Single Point Energy	-781.6210705	Eh
Nuclear Repulsion	670.77294518	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.605122	0.427285	0.198495
F	-0.528066	0.442127	0.996975
F	0.673578	1.570507	-0.591863
F	1.750993	0.291473	0.971007
O	0.546049	-0.755581	-0.748387
H	0.568749	-1.668755	-0.296199
H	-0.224980	-0.719321	-1.436539
H	-0.693132	2.813907	-1.001302
H	-2.779775	0.670853	-0.051988
H	3.244461	-2.341888	2.218872
O	-1.390201	-0.633449	-2.332416
H	-2.075907	-0.070972	-1.873782
O	0.640176	-2.990612	0.478836
H	-0.194045	-3.222739	0.893233
H	-1.189544	-0.198390	-3.163886
H	1.276087	-2.826645	1.215112
O	-2.993217	0.924205	-0.954541
H	-2.602566	1.819417	-1.050048
O	-1.552961	3.235410	-1.133547
H	-1.650565	3.842578	-0.398394
O	2.318875	-2.156612	2.387238
H	2.202489	-1.219958	2.179907

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	1.388611
B1	F3	1.391513
B1	O5	1.516327
B1	F2	1.386328
O5	H6	1.019253
O5	H7	1.034096
H8	O19	0.966674
H9	O17	0.961429
H10	O21	0.958845
O11	H12	0.998458
O11	H15	0.959626
O13	H14	0.959965
O13	H16	0.986595
O17	H18	0.981394
O19	H20	0.958452
O21	H22	0.966360

Total SCF energy

	Value	Units
Total Energy	-781.68933785	Eh
Nuclear Repulsion	670.76695513	Eh
Electronic Energy	-1452.45629297	Eh
One Electron Energy	-2420.33866931	Eh
Two Electron Energy	967.88237633	Eh
Potential Energy	-1558.70710968	Eh
Kinetic Energy	777.01777183	Eh
Virial Ratio	2.00601217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.09344	6.31780	0.22436
y	-5.74261	5.39220	-0.35041
z	-3.54958	3.86920	0.31961
μ [Debye]			1.33361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68933785	Eh
Dispersion correction	-0.00804938	Eh
Final Single Point Energy	-781.62107388	Eh
Nuclear Repulsion	670.76695513	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.610516	0.426559	0.188545
F	-0.522488	0.446423	0.987730
F	0.677462	1.566059	-0.607848
F	1.756528	0.295910	0.961201
O	0.549765	-0.760863	-0.751399
H	0.566630	-1.672101	-0.293126
H	-0.221644	-0.723864	-1.439262
H	-0.696363	2.814101	-0.991875
H	-2.783666	0.666656	-0.060429
H	3.244178	-2.344625	2.209783
O	-1.385785	-0.634474	-2.336044
H	-2.071659	-0.069624	-1.879234
O	0.629551	-2.986315	0.489447
H	-0.205894	-3.207634	0.907469
H	-1.180340	-0.198797	-3.166750
H	1.268228	-2.821769	1.223300
O	-2.993277	0.921764	-0.963420
H	-2.604571	1.818266	-1.052781
O	-1.557523	3.235316	-1.115397
H	-1.655033	3.833474	-0.371040
O	2.320198	-2.154365	2.387125
H	2.206790	-1.217234	2.180756

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	1.388312
B1	F3	1.391828
B1	O5	1.515637
B1	F2	1.386647
O5	H6	1.020124
O5	H7	1.034213
H8	O19	0.966580
H9	O17	0.961462
H10	O21	0.959890
O11	H12	0.999077
O11	H15	0.960258
O13	H14	0.960048
O13	H16	0.986673
O17	H18	0.981220
O19	H20	0.959879
O21	H22	0.966263

Total SCF energy

	Value	Units
Total Energy	-781.68930036	Eh
Nuclear Repulsion	670.85043511	Eh
Electronic Energy	-1452.53973547	Eh
One Electron Energy	-2420.51627007	Eh
Two Electron Energy	967.97653459	Eh
Potential Energy	-1558.70161346	Eh
Kinetic Energy	777.01231310	Eh
Virial Ratio	2.00601919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.13568	6.35614	0.22046
y	-5.74881	5.39068	-0.35813
z	-3.45596	3.79294	0.33698
μ [Debye]			1.36978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68930036	Eh
Dispersion correction	-0.00805112	Eh
Final Single Point Energy	-781.62107625	Eh
Nuclear Repulsion	670.85043511	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.614127	0.426289	0.182150
F	-0.518189	0.448315	0.982606
F	0.679585	1.562704	-0.618665
F	1.761036	0.298689	0.954060
O	0.552177	-0.764310	-0.753426
H	0.565005	-1.673966	-0.291179
H	-0.218769	-0.726889	-1.441870
H	-0.697550	2.815022	-0.984556
H	-2.788812	0.660237	-0.066665
H	3.243451	-2.345409	2.202794
O	-1.381755	-0.634725	-2.340038
H	-2.068438	-0.070388	-1.883769
O	0.620502	-2.983210	0.498002
H	-0.215785	-3.195939	0.919004
H	-1.173996	-0.197571	-3.169278
H	1.261947	-2.818371	1.229566
O	-2.993125	0.919575	-0.969737
H	-2.603975	1.816667	-1.052448
O	-1.559947	3.235742	-1.102328
H	-1.657410	3.826685	-0.352636
O	2.321452	-2.151760	2.386170
H	2.210057	-1.214505	2.178977

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	1.388354
B1	F3	1.391772
B1	O5	1.515476
B1	F2	1.386851
O5	H6	1.020446
O5	H7	1.034269
H8	O19	0.966749
H9	O17	0.961530
H10	O21	0.959796
O11	H12	0.999095
O11	H15	0.960160
O13	H14	0.960142
O13	H16	0.986818
O17	H18	0.981353
O19	H20	0.959558
O21	H22	0.966325

Total SCF energy

	Value	Units
Total Energy	-781.68926112	Eh
Nuclear Repulsion	670.90745169	Eh
Electronic Energy	-1452.59671281	Eh
One Electron Energy	-2420.63202385	Eh
Two Electron Energy	968.03531104	Eh
Potential Energy	-1558.70081452	Eh
Kinetic Energy	777.01155340	Eh
Virial Ratio	2.00602013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.16674	6.38235	0.21561
y	-5.75212	5.38994	-0.36218
z	-3.39412	3.74198	0.34786
μ [Debye]			1.38911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68926112	Eh
Dispersion correction	-0.00805204	Eh
Final Single Point Energy	-781.62107644	Eh
Nuclear Repulsion	670.90745169	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.614546	0.425847	0.180778
F	-0.517393	0.447291	0.981997
F	0.679374	1.561938	-0.619999
F	1.761864	0.298777	0.952487
O	0.552649	-0.764794	-0.754593
H	0.563484	-1.673547	-0.291396
H	-0.218273	-0.726710	-1.443806
H	-0.696807	2.814611	-0.979509
H	-2.790915	0.657040	-0.067620
H	3.243430	-2.343784	2.198487
O	-1.380088	-0.634560	-2.340922
H	-2.066461	-0.069571	-1.885296
O	0.617218	-2.981996	0.501181
H	-0.219384	-3.192759	0.921951
H	-1.171916	-0.198143	-3.170097
H	1.258895	-2.817035	1.232426
O	-2.992472	0.918465	-0.970490
H	-2.601865	1.815154	-1.051717
O	-1.558928	3.234893	-1.099301
H	-1.658347	3.825088	-0.350523
O	2.322400	-2.150306	2.384721
H	2.210576	-1.213018	2.177978

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	1.388532
B1	F3	1.391456
B1	O5	1.515380
B1	F2	1.386974
O5	H7	1.034788
O5	H6	1.020049
H8	O19	0.966561
H9	O17	0.961323
H10	O21	0.959382
O11	H12	0.998957
O11	H15	0.959858
O13	H16	0.986753
O13	H14	0.959881
O17	H18	0.981439
O19	H20	0.958584
O21	H22	0.966311

Total SCF energy

	Value	Units
Total Energy	-781.68927730	Eh
Nuclear Repulsion	671.03396638	Eh
Electronic Energy	-1452.72324368	Eh
One Electron Energy	-2420.88260519	Eh
Two Electron Energy	968.15936151	Eh
Potential Energy	-1558.70661698	Eh
Kinetic Energy	777.01733968	Eh
Virial Ratio	2.00601266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17374	6.38316	0.20943
y	-5.74726	5.38820	-0.35907
z	-3.38493	3.73004	0.34511
μ [Debye]			1.37325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6892773	Eh
Dispersion correction	-0.00805449	Eh
Final Single Point Energy	-781.62107834	Eh
Nuclear Repulsion	671.03396638	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF43_orca
B	0.614546	0.425847	0.180778
F	-0.517393	0.447291	0.981997
F	0.679374	1.561938	-0.619999
F	1.761864	0.298777	0.952487
O	0.552649	-0.764794	-0.754593
H	0.563484	-1.673547	-0.291396
H	-0.218273	-0.726710	-1.443806
H	-0.696807	2.814611	-0.979509
H	-2.790915	0.657040	-0.067620
H	3.243430	-2.343784	2.198487
O	-1.380088	-0.634560	-2.340922
H	-2.066461	-0.069571	-1.885296
O	0.617218	-2.981996	0.501181
H	-0.219384	-3.192759	0.921951
H	-1.171916	-0.198143	-3.170097
H	1.258895	-2.817035	1.232426
O	-2.992472	0.918465	-0.970490
H	-2.601865	1.815154	-1.051717
O	-1.558928	3.234893	-1.099301
H	-1.658347	3.825088	-0.350523
O	2.322400	-2.150306	2.384721
H	2.210576	-1.213018	2.177978

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	1.388532
B1	F3	1.391456
B1	O5	1.515380
B1	F2	1.386974
O5	H7	1.034788
O5	H6	1.020049
H8	O19	0.966561
H9	O17	0.961323
H10	O21	0.959382
O11	H12	0.998957
O11	H15	0.959858
O13	H16	0.986753
O13	H14	0.959881
O17	H18	0.981439
O19	H20	0.958584
O21	H22	0.966311

Total SCF energy

	Value	Units
Total Energy	-781.68926515	Eh
Nuclear Repulsion	671.03396638	Eh
Electronic Energy	-1452.72323154	Eh
One Electron Energy	-2420.88191344	Eh
Two Electron Energy	968.15868190	Eh
Potential Energy	-1558.70584002	Eh
Kinetic Energy	777.01657486	Eh
Virial Ratio	2.00601363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17374	6.38314	0.20941
y	-5.74726	5.38818	-0.35909
z	-3.38493	3.73000	0.34507
μ [Debye]			1.37320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68926515	Eh
Dispersion correction	-0.00805449	Eh
Final Single Point Energy	-781.6210662	Eh
Nuclear Repulsion	671.03396638	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498648
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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