/6H2O/6Agua-BF3/gas CONF31

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.324577	0.234622	0.354903
F	2.029245	1.201725	-0.340385
F	2.108817	-0.553901	1.148252
F	0.317908	0.872662	1.120976
O	0.657349	-0.664270	-0.671622
H	0.341765	-1.567573	-0.295188
H	-0.077698	-0.218497	-1.230388
H	0.885847	2.606192	-1.299062
H	-2.849318	1.233891	1.296576
H	-3.266255	-2.499889	0.677512
O	-1.188652	0.578936	-1.898691
H	-1.869224	0.687216	-1.221207
O	-0.150404	-2.808774	0.372437
H	-1.051204	-2.646581	0.747432
H	-0.789324	1.469957	-2.019205
H	0.431189	-3.002955	1.113187
O	-2.350301	0.568363	0.817722
H	-1.412139	0.725922	1.031569
O	0.197356	2.906377	-1.906538
H	0.653730	3.124033	-2.721590
O	-2.577507	-2.156517	1.250295
H	-2.611518	-1.185517	1.160482

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	1.416808
B1	F3	1.366091
B1	O5	1.518866
B1	F2	1.383933
O5	H7	1.025294
O5	H6	1.028228
H8	O19	0.966001
H9	O17	0.959816
H10	O21	0.959353
O11	H12	0.966378
O11	H15	0.983822
O13	H14	0.989125
O13	H16	0.961596
O17	H18	0.975040
O19	H20	0.959146
O21	H22	0.975738

Total SCF energy

	Value	Units
Total Energy	-781.69243273	Eh
Nuclear Repulsion	682.27829745	Eh
Electronic Energy	-1463.97073018	Eh
One Electron Energy	-2443.28761433	Eh
Two Electron Energy	979.31688415	Eh
Potential Energy	-1558.69416137	Eh
Kinetic Energy	777.00172864	Eh
Virial Ratio	2.00603693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13620	14.24387	-1.89233
y	-3.02327	3.36926	0.34600
z	-4.90212	4.68407	-0.21804
μ [Debye]			4.92097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69243273	Eh
Dispersion correction	-0.00848213	Eh
Final Single Point Energy	-781.62175907	Eh
Nuclear Repulsion	682.27829745	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.324193	0.234512	0.353299
F	2.027018	1.205062	-0.340860
F	2.110131	-0.551409	1.147502
F	0.315098	0.870153	1.119052
O	0.658529	-0.665537	-0.672728
H	0.344940	-1.569094	-0.294662
H	-0.079418	-0.221554	-1.229053
H	0.889099	2.609328	-1.297295
H	-2.850407	1.232499	1.298244
H	-3.265753	-2.499266	0.680322
O	-1.187454	0.580010	-1.900503
H	-1.870146	0.686779	-1.224606
O	-0.152468	-2.810234	0.371079
H	-1.051325	-2.644215	0.748913
H	-0.790581	1.472098	-2.018812
H	0.430826	-3.001523	1.110358
O	-2.352635	0.569295	0.815601
H	-1.414568	0.721411	1.032729
O	0.200075	2.907140	-1.905064
H	0.656312	3.120888	-2.721252
O	-2.577042	-2.156042	1.252706
H	-2.610186	-1.184884	1.162513

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	1.417283
B1	F3	1.366063
B1	O5	1.518528
B1	F2	1.384842
O5	H7	1.025273
O5	H6	1.028439
H8	O19	0.965831
H9	O17	0.959459
H10	O21	0.959035
O11	H12	0.966594
O11	H15	0.983527
O13	H14	0.989073
O13	H16	0.960915
O17	H18	0.974809
O19	H20	0.959168
O21	H22	0.975900

Total SCF energy

	Value	Units
Total Energy	-781.69245627	Eh
Nuclear Repulsion	682.22359537	Eh
Electronic Energy	-1463.91605164	Eh
One Electron Energy	-2443.17056311	Eh
Two Electron Energy	979.25451147	Eh
Potential Energy	-1558.69393464	Eh
Kinetic Energy	777.00147837	Eh
Virial Ratio	2.00603728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.12731	14.23791	-1.88940
y	-3.03270	3.37036	0.33766
z	-4.88630	4.67644	-0.20986
μ [Debye]			4.90764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69245627	Eh
Dispersion correction	-0.00848112	Eh
Final Single Point Energy	-781.62177592	Eh
Nuclear Repulsion	682.22359537	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.323009	0.233468	0.351327
F	2.026425	1.208372	-0.338735
F	2.108522	-0.551578	1.146573
F	0.309947	0.866314	1.115532
O	0.660982	-0.665938	-0.676678
H	0.344187	-1.568512	-0.298231
H	-0.076387	-0.220724	-1.232448
H	0.891182	2.611468	-1.293955
H	-2.855013	1.229877	1.300093
H	-3.263546	-2.501278	0.689234
O	-1.187532	0.580681	-1.902406
H	-1.870661	0.689137	-1.227042
O	-0.152981	-2.810665	0.369393
H	-1.052090	-2.644785	0.747001
H	-0.789177	1.472074	-2.018680
H	0.430255	-2.998036	1.109019
O	-2.357055	0.567540	0.817147
H	-1.418771	0.723197	1.029092
O	0.203868	2.909593	-1.903372
H	0.662494	3.115225	-2.720398
O	-2.573907	-2.155491	1.258539
H	-2.609518	-1.184528	1.166508

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	1.418026
B1	F3	1.365922
B1	O5	1.517895
B1	F2	1.386152
O5	H7	1.025090
O5	H6	1.028699
H8	O19	0.965747
H9	O17	0.959109
H10	O21	0.958790
O11	H12	0.966718
O11	H15	0.983254
O13	H14	0.989192
O13	H16	0.960374
O17	H18	0.974437
O19	H20	0.959246
O21	H22	0.975965

Total SCF energy

	Value	Units
Total Energy	-781.69246021	Eh
Nuclear Repulsion	682.14369083	Eh
Electronic Energy	-1463.83615104	Eh
One Electron Energy	-2442.99788697	Eh
Two Electron Energy	979.16173593	Eh
Potential Energy	-1558.69277925	Eh
Kinetic Energy	777.00031905	Eh
Virial Ratio	2.00603879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.11215	14.22472	-1.88743
y	-3.03035	3.36301	0.33266
z	-4.87832	4.66662	-0.21171
μ [Debye]			4.90105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69246021	Eh
Dispersion correction	-0.00847948	Eh
Final Single Point Energy	-781.62178832	Eh
Nuclear Repulsion	682.14369083	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.320373	0.233271	0.349712
F	2.023591	1.210215	-0.338300
F	2.106073	-0.551461	1.144719
F	0.304595	0.864284	1.112486
O	0.662792	-0.665936	-0.680802
H	0.344289	-1.567966	-0.302595
H	-0.074398	-0.220474	-1.235893
H	0.892217	2.611745	-1.289782
H	-2.859336	1.226969	1.301634
H	-3.263022	-2.503344	0.698822
O	-1.186608	0.582222	-1.904171
H	-1.871179	0.689389	-1.230256
O	-0.153378	-2.808789	0.367706
H	-1.050945	-2.641522	0.748839
H	-0.787984	1.473815	-2.017362
H	0.431965	-2.997628	1.105867
O	-2.361159	0.566679	0.815701
H	-1.422765	0.720755	1.028889
O	0.208310	2.911064	-1.902721
H	0.671253	3.110791	-2.718849
O	-2.571191	-2.154742	1.264028
H	-2.609263	-1.183934	1.169880

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	1.418382
B1	F3	1.365710
B1	O5	1.517546
B1	F2	1.386469
O5	H7	1.024701
O5	H6	1.028661
H8	O19	0.965927
H9	O17	0.959320
H10	O21	0.958964
O11	H12	0.966583
O11	H15	0.983184
O13	H14	0.989377
O13	H16	0.960816
O17	H18	0.974562
O19	H20	0.959308
O21	H22	0.976105

Total SCF energy

	Value	Units
Total Energy	-781.69252258	Eh
Nuclear Repulsion	682.22895046	Eh
Electronic Energy	-1463.92147305	Eh
One Electron Energy	-2443.16440389	Eh
Two Electron Energy	979.24293085	Eh
Potential Energy	-1558.69169563	Eh
Kinetic Energy	776.99917305	Eh
Virial Ratio	2.00604035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.08678	14.20280	-1.88397
y	-3.03734	3.35783	0.32048
z	-4.85838	4.65770	-0.20067
μ [Debye]			4.88418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69252258	Eh
Dispersion correction	-0.00848085	Eh
Final Single Point Energy	-781.62179755	Eh
Nuclear Repulsion	682.22895046	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.316432	0.233508	0.347443
F	2.018855	1.212888	-0.337469
F	2.102139	-0.550346	1.142928
F	0.297521	0.861823	1.108213
O	0.663893	-0.665741	-0.686209
H	0.345296	-1.567562	-0.307981
H	-0.074296	-0.220906	-1.239817
H	0.894403	2.610766	-1.283412
H	-2.865888	1.223251	1.302475
H	-3.262017	-2.508494	0.715894
O	-1.184741	0.586223	-1.907362
H	-1.870998	0.691659	-1.235190
O	-0.153611	-2.805960	0.364260
H	-1.050027	-2.638807	0.748708
H	-0.785752	1.477942	-2.018567
H	0.433852	-2.996922	1.100776
O	-2.367094	0.563458	0.816112
H	-1.428232	0.721126	1.025769
O	0.215434	2.912059	-1.901179
H	0.684223	3.104259	-2.715850
O	-2.566544	-2.154551	1.273709
H	-2.608623	-1.184281	1.174368

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	1.418355
B1	F3	1.365489
B1	O5	1.517528
B1	F2	1.386250
O5	H7	1.024345
O5	H6	1.028514
H8	O19	0.966133
H9	O17	0.959516
H10	O21	0.959227
O11	H12	0.966375
O11	H15	0.983220
O13	H14	0.989597
O13	H16	0.961267
O17	H18	0.974822
O19	H20	0.959371
O21	H22	0.976250

Total SCF energy

	Value	Units
Total Energy	-781.69261531	Eh
Nuclear Repulsion	682.39362364	Eh
Electronic Energy	-1464.08623895	Eh
One Electron Energy	-2443.48867646	Eh
Two Electron Energy	979.40243751	Eh
Potential Energy	-1558.69087077	Eh
Kinetic Energy	776.99825547	Eh
Virial Ratio	2.00604166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.05008	14.17066	-1.87942
y	-3.04932	3.35626	0.30695
z	-4.83889	4.64468	-0.19422
μ [Debye]			4.86550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69261531	Eh
Dispersion correction	-0.00848244	Eh
Final Single Point Energy	-781.6218078	Eh
Nuclear Repulsion	682.39362364	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.312269	0.234572	0.345737
F	2.016288	1.215444	-0.334754
F	2.095628	-0.549494	1.143188
F	0.290351	0.861180	1.103343
O	0.663475	-0.664211	-0.691222
H	0.343190	-1.565825	-0.313237
H	-0.073496	-0.218303	-1.245366
H	0.895794	2.607986	-1.276981
H	-2.871643	1.218301	1.302575
H	-3.261452	-2.514215	0.737152
O	-1.183820	0.591185	-1.911329
H	-1.872205	0.695240	-1.241336
O	-0.153921	-2.803613	0.359481
H	-1.048249	-2.636190	0.749048
H	-0.782609	1.482401	-2.019970
H	0.436803	-2.996724	1.092721
O	-2.372929	0.560552	0.813333
H	-1.434062	0.717650	1.023715
O	0.223127	2.912464	-1.900283
H	0.699018	3.096508	-2.712760
O	-2.560557	-2.154646	1.284646
H	-2.606781	-1.184888	1.179998

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	1.418069
B1	F3	1.365408
B1	O5	1.517903
B1	F2	1.385937
O5	H7	1.024224
O5	H6	1.028768
H8	O19	0.966278
H9	O17	0.959535
H10	O21	0.959319
O11	H12	0.966226
O11	H15	0.983381
O13	H14	0.989755
O13	H16	0.961191
O17	H18	0.974891
O19	H20	0.959408
O21	H22	0.976483

Total SCF energy

	Value	Units
Total Energy	-781.69270168	Eh
Nuclear Repulsion	682.56120436	Eh
Electronic Energy	-1464.25390604	Eh
One Electron Energy	-2443.81920836	Eh
Two Electron Energy	979.56530232	Eh
Potential Energy	-1558.69241316	Eh
Kinetic Energy	776.99971148	Eh
Virial Ratio	2.00603989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.01071	14.13556	-1.87516
y	-3.06889	3.35884	0.28995
z	-4.82267	4.63969	-0.18298
μ [Debye]			4.84528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69270168	Eh
Dispersion correction	-0.00848524	Eh
Final Single Point Energy	-781.62181417	Eh
Nuclear Repulsion	682.56120436	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.310688	0.235823	0.346573
F	2.016038	1.215806	-0.333634
F	2.093287	-0.549587	1.143739
F	0.289419	0.863110	1.104153
O	0.660923	-0.662344	-0.690706
H	0.341260	-1.564845	-0.313353
H	-0.075486	-0.215877	-1.245532
H	0.897244	2.607049	-1.275999
H	-2.872815	1.216411	1.301069
H	-3.261416	-2.517317	0.746213
O	-1.183685	0.593783	-1.913788
H	-1.873405	0.696580	-1.244969
O	-0.154286	-2.803943	0.356823
H	-1.047442	-2.636728	0.749007
H	-0.781880	1.485077	-2.020193
H	0.438346	-2.998114	1.087948
O	-2.373904	0.558992	0.811819
H	-1.435290	0.717281	1.021726
O	0.226339	2.911298	-1.901093
H	0.704191	3.094567	-2.712327
O	-2.558085	-2.155516	1.288584
H	-2.605826	-1.186139	1.181673

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	1.417888
B1	F3	1.365578
B1	O5	1.518172
B1	F2	1.385845
O5	H7	1.024433
O5	H6	1.029120
H8	O19	0.966138
H9	O17	0.959415
H10	O21	0.959031
O11	H12	0.966230
O11	H15	0.983450
O13	H14	0.989695
O13	H16	0.960968
O17	H18	0.974737
O19	H20	0.959182
O21	H22	0.976423

Total SCF energy

	Value	Units
Total Energy	-781.69270611	Eh
Nuclear Repulsion	682.57224016	Eh
Electronic Energy	-1464.26494627	Eh
One Electron Energy	-2443.84152851	Eh
Two Electron Energy	979.57658225	Eh
Potential Energy	-1558.69397071	Eh
Kinetic Energy	777.00126461	Eh
Virial Ratio	2.00603788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.00103	14.12456	-1.87647
y	-3.07827	3.36546	0.28719
z	-4.82628	4.64632	-0.17996
μ [Debye]			4.84677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69270611	Eh
Dispersion correction	-0.00848541	Eh
Final Single Point Energy	-781.62182047	Eh
Nuclear Repulsion	682.57224016	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.309716	0.237193	0.349389
F	2.017075	1.214736	-0.332345
F	2.091680	-0.549904	1.146026
F	0.291317	0.867403	1.108064
O	0.656024	-0.659671	-0.686756
H	0.337952	-1.563818	-0.311274
H	-0.079243	-0.212789	-1.243428
H	0.899959	2.605954	-1.278387
H	-2.872104	1.215352	1.298606
H	-3.261384	-2.520196	0.752289
O	-1.183986	0.596197	-1.915565
H	-1.874733	0.700979	-1.248117
O	-0.154262	-2.805875	0.354084
H	-1.047172	-2.640310	0.747219
H	-0.780524	1.486788	-2.022950
H	0.439564	-3.000602	1.083889
O	-2.372876	0.558284	0.809324
H	-1.434698	0.716603	1.020427
O	0.227950	2.910442	-1.901848
H	0.704029	3.093991	-2.714034
O	-2.556212	-2.157205	1.290934
H	-2.603861	-1.188187	1.182210

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	1.417706
B1	F3	1.365877
B1	O5	1.518313
B1	F2	1.385896
O5	H7	1.024795
O5	H6	1.029387
H8	O19	0.965926
H9	O17	0.959356
H10	O21	0.958733
O11	H12	0.966229
O11	H15	0.983598
O13	H14	0.989573
O13	H16	0.960814
O17	H18	0.974581
O19	H20	0.959160
O21	H22	0.976262

Total SCF energy

	Value	Units
Total Energy	-781.69266571	Eh
Nuclear Repulsion	682.49591772	Eh
Electronic Energy	-1464.18858343	Eh
One Electron Energy	-2443.69488967	Eh
Two Electron Energy	979.50630624	Eh
Potential Energy	-1558.69439331	Eh
Kinetic Energy	777.00172760	Eh
Virial Ratio	2.00603723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.00145	14.12043	-1.88101
y	-3.08878	3.37370	0.28493
z	-4.84987	4.66452	-0.18535
μ [Debye]			4.85859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69266571	Eh
Dispersion correction	-0.00848393	Eh
Final Single Point Energy	-781.62182638	Eh
Nuclear Repulsion	682.49591772	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.308636	0.237287	0.350298
F	2.016857	1.214674	-0.331256
F	2.090121	-0.550249	1.146920
F	0.290792	0.868180	1.109200
O	0.654244	-0.658583	-0.685864
H	0.336558	-1.563389	-0.311775
H	-0.080469	-0.211477	-1.243151
H	0.900945	2.606193	-1.278505
H	-2.873526	1.214089	1.298398
H	-3.261584	-2.522961	0.757924
O	-1.183643	0.597924	-1.916848
H	-1.875489	0.701986	-1.250406
O	-0.154527	-2.806495	0.352110
H	-1.046229	-2.640413	0.747930
H	-0.780139	1.488764	-2.022416
H	0.441100	-3.002159	1.080336
O	-2.373659	0.557541	0.809031
H	-1.435501	0.717820	1.018933
O	0.230118	2.911405	-1.903316
H	0.707581	3.092426	-2.715548
O	-2.554621	-2.157983	1.293345
H	-2.603352	-1.189221	1.182443

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	1.417732
B1	F3	1.365847
B1	O5	1.518039
B1	F2	1.386138
O5	H7	1.024830
O5	H6	1.029340
H8	O19	0.966205
H9	O17	0.959376
H10	O21	0.959000
O11	H12	0.966243
O11	H15	0.983644
O13	H14	0.989641
O13	H16	0.960921
O17	H18	0.974622
O19	H20	0.959406
O21	H22	0.976306

Total SCF energy

	Value	Units
Total Energy	-781.69264906	Eh
Nuclear Repulsion	682.43505174	Eh
Electronic Energy	-1464.12770080	Eh
One Electron Energy	-2443.57385930	Eh
Two Electron Energy	979.44615850	Eh
Potential Energy	-1558.69151106	Eh
Kinetic Energy	776.99886200	Eh
Virial Ratio	2.00604092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99503	14.11290	-1.88213
y	-3.09257	3.37298	0.28041
z	-4.85736	4.67144	-0.18592
μ [Debye]			4.85983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69264906	Eh
Dispersion correction	-0.00848237	Eh
Final Single Point Energy	-781.62183046	Eh
Nuclear Repulsion	682.43505174	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF31_orca
B	1.308636	0.237287	0.350298
F	2.016857	1.214674	-0.331256
F	2.090121	-0.550249	1.146920
F	0.290792	0.868180	1.109200
O	0.654244	-0.658583	-0.685864
H	0.336558	-1.563389	-0.311775
H	-0.080469	-0.211477	-1.243151
H	0.900945	2.606193	-1.278505
H	-2.873526	1.214089	1.298398
H	-3.261584	-2.522961	0.757924
O	-1.183643	0.597924	-1.916848
H	-1.875489	0.701986	-1.250406
O	-0.154527	-2.806495	0.352110
H	-1.046229	-2.640413	0.747930
H	-0.780139	1.488764	-2.022416
H	0.441100	-3.002159	1.080336
O	-2.373659	0.557541	0.809031
H	-1.435501	0.717820	1.018933
O	0.230118	2.911405	-1.903316
H	0.707581	3.092426	-2.715548
O	-2.554621	-2.157983	1.293345
H	-2.603352	-1.189221	1.182443

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	1.417732
B1	F3	1.365847
B1	O5	1.518039
B1	F2	1.386138
O5	H7	1.024830
O5	H6	1.029340
H8	O19	0.966205
H9	O17	0.959376
H10	O21	0.959000
O11	H12	0.966243
O11	H15	0.983644
O13	H14	0.989641
O13	H16	0.960921
O17	H18	0.974622
O19	H20	0.959406
O21	H22	0.976306

Total SCF energy

	Value	Units
Total Energy	-781.69266220	Eh
Nuclear Repulsion	682.43505174	Eh
Electronic Energy	-1464.12771394	Eh
One Electron Energy	-2443.57458921	Eh
Two Electron Energy	979.44687528	Eh
Potential Energy	-1558.69235691	Eh
Kinetic Energy	776.99969472	Eh
Virial Ratio	2.00603986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99503	14.11293	-1.88210
y	-3.09257	3.37299	0.28042
z	-4.85736	4.67145	-0.18591
μ [Debye]			4.85975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6926622	Eh
Dispersion correction	-0.00848237	Eh
Final Single Point Energy	-781.6218436	Eh
Nuclear Repulsion	682.43505174	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498624
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