/9H2O/9Agua-BF3/acidity/water CONF85

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.167908	-1.105093	-0.403632
F	-1.252475	-0.457427	-1.044989
F	-0.450456	-2.492532	-0.407317
F	0.988522	-0.887507	-1.179267
O	0.083928	-0.618711	0.924156
H	-0.582212	-0.911641	1.578571
H	1.483691	2.638860	1.223268
H	-0.247236	1.246744	1.260095
H	-3.220524	0.652536	0.588134
O	1.880297	1.993076	-1.650207
H	1.757792	1.037415	-1.629113
O	0.611288	-3.651384	-3.020336
H	0.122262	-3.546321	-2.197415
H	2.139219	2.232138	-0.733669
H	1.125715	-2.845041	-3.080894
O	-0.529607	2.174942	1.339056
H	-0.657159	2.450988	0.405961
O	2.421202	2.560540	0.991953
H	2.634636	1.633474	1.230190
O	-3.185890	0.972304	1.494583
H	-2.367013	1.501356	1.523716
O	-2.030643	-1.320792	2.602045
H	-2.535556	-0.549130	2.271396
H	-2.345818	-2.064395	2.068444
O	-0.794318	2.623949	-1.392511
H	-1.210882	1.763756	-1.502622
H	0.158980	2.449881	-1.558942
O	2.780105	-0.130567	1.501240
H	1.839823	-0.354475	1.370402
H	3.201927	-0.415565	0.681448

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.436318
B1	F3	1.415922
B1	F2	1.416720
B1	F4	1.409356
O5	H6	0.978677
H7	O18	0.968797
H8	O16	0.973406
H9	O20	0.961822
O10	H11	0.963712
O10	H14	0.981954
O12	H15	0.958380
O12	H13	0.963008
O16	H17	0.981396
O18	H19	0.980695
O20	H21	0.975348
O22	H24	0.967993
O22	H23	0.979657
O25	H26	0.962072
O25	H27	0.983248
O28	H30	0.964996
O28	H29	0.975389

Solvation input


CPCM Dielectric	-0.12388241Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14050141	Eh
Nuclear Repulsion	1051.95203518	Eh
Electronic Energy	-2062.09253659	Eh
One Electron Energy	-3512.04373641	Eh
Two Electron Energy	1449.95119982	Eh
Potential Energy	-2014.06252678	Eh
Kinetic Energy	1003.92202536	Eh
Virial Ratio	2.00619418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.71212	-2.46255	-0.75043
y	11.18334	-11.90567	-0.72232
z	6.40676	-6.36833	0.03843
μ [Debye]			2.64930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14050141	Eh
Dispersion correction	-0.01270409	Eh
Final Single Point Energy	-1010.05243156	Eh
CPCM Dielectric	-0.12388241	Eh
Nuclear Repulsion	1051.95203518	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.167452	-1.105018	-0.410847
F	-1.256802	-0.454266	-1.042172
F	-0.452372	-2.492950	-0.415251
F	0.984001	-0.879031	-1.195301
O	0.084695	-0.617416	0.917688
H	-0.582217	-0.915520	1.569683
H	1.480560	2.639296	1.228862
H	-0.246857	1.247997	1.260136
H	-3.219795	0.657145	0.588625
O	1.880652	1.992798	-1.650149
H	1.755501	1.037551	-1.617592
O	0.598185	-3.649820	-3.013846
H	0.132467	-3.528123	-2.180481
H	2.135185	2.235028	-0.733199
H	1.134518	-2.855922	-3.085321
O	-0.535207	2.174865	1.340283
H	-0.661398	2.446975	0.406842
O	2.417305	2.559517	0.993743
H	2.628481	1.631467	1.229539
O	-3.175426	0.972022	1.497381
H	-2.354031	1.493704	1.518766
O	-2.016877	-1.318107	2.594834
H	-2.521970	-0.545429	2.268799
H	-2.355530	-2.059923	2.081547
O	-0.791580	2.619567	-1.390087
H	-1.209481	1.760046	-1.510119
H	0.159696	2.442607	-1.558113
O	2.774369	-0.133447	1.503963
H	1.834828	-0.363331	1.370220
H	3.198247	-0.410886	0.685286

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.437477
B1	F3	1.416882
B1	F2	1.417298
B1	F4	1.411482
O5	H6	0.979150
H7	O18	0.969091
H8	O16	0.973988
H9	O20	0.962784
O10	H11	0.963960
O10	H14	0.981967
O12	H15	0.960748
O12	H13	0.962393
O16	H17	0.980449
O18	H19	0.980547
O20	H21	0.973293
O22	H24	0.963556
O22	H23	0.979004
O25	H26	0.963237
O25	H27	0.982076
O28	H30	0.962745
O28	H29	0.976458

Solvation input


CPCM Dielectric	-0.12393223Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14119928	Eh
Nuclear Repulsion	1052.83342421	Eh
Electronic Energy	-2062.97462349	Eh
One Electron Energy	-3513.80752944	Eh
Two Electron Energy	1450.83290595	Eh
Potential Energy	-2014.06862047	Eh
Kinetic Energy	1003.92742119	Eh
Virial Ratio	2.00618947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.74222	-2.47942	-0.73720
y	11.15711	-11.88672	-0.72962
z	6.47644	-6.41449	0.06196
μ [Debye]			2.64108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14119928	Eh
Dispersion correction	-0.01272935	Eh
Final Single Point Energy	-1010.05269178	Eh
CPCM Dielectric	-0.12393223	Eh
Nuclear Repulsion	1052.83342421	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.166720	-1.100843	-0.423019
F	-1.261423	-0.451742	-1.048795
F	-0.446803	-2.490411	-0.429621
F	0.981805	-0.865912	-1.212914
O	0.086160	-0.616202	0.907418
H	-0.582498	-0.923846	1.555263
H	1.474300	2.641208	1.234847
H	-0.246596	1.248283	1.259377
H	-3.216701	0.663886	0.592178
O	1.879014	1.991441	-1.647796
H	1.750681	1.036523	-1.602802
O	0.584934	-3.653434	-2.998145
H	0.139217	-3.495867	-2.158322
H	2.131271	2.235975	-0.730698
H	1.143634	-2.875187	-3.096074
O	-0.546058	2.172093	1.340507
H	-0.665519	2.441179	0.405403
O	2.410352	2.556538	0.998385
H	2.615576	1.627255	1.234267
O	-3.159512	0.972644	1.503043
H	-2.334669	1.488695	1.514558
O	-1.994220	-1.310652	2.585966
H	-2.501629	-0.537731	2.264423
H	-2.362776	-2.055409	2.100297
O	-0.792616	2.612995	-1.389627
H	-1.205840	1.751562	-1.517570
H	0.159183	2.438347	-1.554432
O	2.763779	-0.139869	1.508470
H	1.824377	-0.371450	1.369163
H	3.190997	-0.408652	0.689918

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.438363
B1	F3	1.417529
B1	F2	1.418204
B1	F4	1.413590
O5	H6	0.980536
H7	O18	0.969163
H8	O16	0.974518
H9	O20	0.963471
O10	H11	0.964553
O10	H14	0.982089
O12	H15	0.963018
O12	H13	0.963739
O16	H17	0.980356
O18	H19	0.980471
O20	H21	0.973040
O22	H24	0.962482
O22	H23	0.978908
O25	H26	0.963945
O25	H27	0.981623
O28	H30	0.961658
O28	H29	0.977503

Solvation input


CPCM Dielectric	-0.12407252Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14219895	Eh
Nuclear Repulsion	1054.29222663	Eh
Electronic Energy	-2064.43442558	Eh
One Electron Energy	-3516.73003190	Eh
Two Electron Energy	1452.29560632	Eh
Potential Energy	-2014.06480305	Eh
Kinetic Energy	1003.92260410	Eh
Virial Ratio	2.00619529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.75162	-2.48359	-0.73198
y	11.12115	-11.83300	-0.71185
z	6.58846	-6.50088	0.08758
μ [Debye]			2.60481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14219895	Eh
Dispersion correction	-0.01277138	Eh
Final Single Point Energy	-1010.0528765	Eh
CPCM Dielectric	-0.12407252	Eh
Nuclear Repulsion	1054.29222663	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.164511	-1.094300	-0.438868
F	-1.263169	-0.448724	-1.061902
F	-0.439565	-2.485599	-0.447235
F	0.981911	-0.853219	-1.232497
O	0.088964	-0.614036	0.892746
H	-0.582108	-0.929841	1.537036
H	1.465625	2.643774	1.243269
H	-0.247683	1.246558	1.256213
H	-3.213592	0.673438	0.600563
O	1.877705	1.990147	-1.641730
H	1.743713	1.035943	-1.588054
O	0.569934	-3.660435	-2.980206
H	0.146680	-3.459295	-2.135513
H	2.126972	2.235433	-0.723843
H	1.153106	-2.903251	-3.111784
O	-0.560140	2.166445	1.338031
H	-0.676517	2.433032	0.401299
O	2.401144	2.552635	1.008130
H	2.598768	1.621508	1.243266
O	-3.138929	0.974483	1.513223
H	-2.310130	1.487372	1.512624
O	-1.962754	-1.300187	2.573856
H	-2.474299	-0.526254	2.258554
H	-2.369836	-2.051196	2.125978
O	-0.794058	2.605183	-1.390125
H	-1.202937	1.742366	-1.524288
H	0.158604	2.433111	-1.553685
O	2.747889	-0.148403	1.515781
H	1.809186	-0.380009	1.366040
H	3.181720	-0.405242	0.696716

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.438089
B1	F3	1.418252
B1	F2	1.418446
B1	F4	1.415009
O5	H6	0.982436
H7	O18	0.968913
H8	O16	0.974944
H9	O20	0.963925
O10	H11	0.965060
O10	H14	0.982250
O12	H15	0.964743
O12	H13	0.965975
O16	H17	0.980856
O18	H19	0.980480
O20	H21	0.974661
O22	H24	0.964534
O22	H23	0.979830
O25	H26	0.964176
O25	H27	0.981797
O28	H30	0.961792
O28	H29	0.978380

Solvation input


CPCM Dielectric	-0.12433845Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14333175	Eh
Nuclear Repulsion	1056.23454048	Eh
Electronic Energy	-2066.37787224	Eh
One Electron Energy	-3520.64207589	Eh
Two Electron Energy	1454.26420365	Eh
Potential Energy	-2014.05115816	Eh
Kinetic Energy	1003.90782641	Eh
Virial Ratio	2.00621123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.73435	-2.47701	-0.74267
y	11.08248	-11.76041	-0.67793
z	6.72967	-6.61433	0.11535
μ [Debye]			2.57268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14333175	Eh
Dispersion correction	-0.01282392	Eh
Final Single Point Energy	-1010.05295502	Eh
CPCM Dielectric	-0.12433845	Eh
Nuclear Repulsion	1056.23454048	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.163006	-1.091867	-0.445083
F	-1.260615	-0.448062	-1.070742
F	-0.437419	-2.483577	-0.453389
F	0.984302	-0.852150	-1.237317
O	0.089382	-0.613054	0.886371
H	-0.582968	-0.929130	1.530646
H	1.461418	2.644749	1.247147
H	-0.248374	1.245081	1.251756
H	-3.211178	0.678146	0.607569
O	1.876547	1.989867	-1.637195
H	1.741149	1.035847	-1.586625
O	0.571163	-3.665280	-2.974417
H	0.145443	-3.454439	-2.135998
H	2.125613	2.232835	-0.718666
H	1.151693	-2.911558	-3.114256
O	-0.567993	2.162483	1.334006
H	-0.679821	2.431316	0.396782
O	2.396979	2.550439	1.014437
H	2.591595	1.618979	1.250721
O	-3.131460	0.976490	1.520226
H	-2.302077	1.491003	1.517025
O	-1.952132	-1.295347	2.571932
H	-2.464264	-0.520896	2.256447
H	-2.359962	-2.046557	2.130626
O	-0.796274	2.602313	-1.392146
H	-1.202254	1.738375	-1.525930
H	0.157771	2.433106	-1.553133
O	2.740010	-0.151969	1.519147
H	1.801404	-0.381298	1.363745
H	3.177009	-0.404405	0.699865

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.437265
B1	F3	1.418530
B1	F2	1.417984
B1	F4	1.414714
O5	H6	0.983386
H7	O18	0.968671
H8	O16	0.974960
H9	O20	0.963487
O10	H11	0.964906
O10	H14	0.982223
O12	H15	0.961596
O12	H13	0.963659
O16	H17	0.981410
O18	H19	0.980471
O20	H21	0.976017
O22	H24	0.961973
O22	H23	0.980604
O25	H26	0.963902
O25	H27	0.982217
O28	H30	0.962245
O28	H29	0.978633

Solvation input


CPCM Dielectric	-0.12426503Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14369048	Eh
Nuclear Repulsion	1056.98184887	Eh
Electronic Energy	-2067.12553935	Eh
One Electron Energy	-3522.13414424	Eh
Two Electron Energy	1455.00860490	Eh
Potential Energy	-2014.07796987	Eh
Kinetic Energy	1003.93427940	Eh
Virial Ratio	2.00618508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.71693	-2.46120	-0.74427
y	11.08361	-11.73457	-0.65096
z	6.77790	-6.66739	0.11051
μ [Debye]			2.52893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14369048	Eh
Dispersion correction	-0.01284374	Eh
Final Single Point Energy	-1010.0530057	Eh
CPCM Dielectric	-0.12426503	Eh
Nuclear Repulsion	1056.98184887	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.160602	-1.091296	-0.450804
F	-1.255682	-0.447458	-1.079161
F	-0.436449	-2.482947	-0.459445
F	0.988231	-0.855040	-1.240087
O	0.090750	-0.612930	0.879775
H	-0.581119	-0.925840	1.526595
H	1.457119	2.643592	1.252866
H	-0.254185	1.241738	1.245216
H	-3.208531	0.680280	0.616413
O	1.875979	1.989946	-1.631245
H	1.741528	1.035683	-1.588065
O	0.558395	-3.664794	-2.979923
H	0.151636	-3.456692	-2.132366
H	2.123447	2.231139	-0.711914
H	1.157977	-2.926383	-3.117299
O	-0.570434	2.159639	1.327771
H	-0.686897	2.430336	0.391227
O	2.392815	2.549566	1.022113
H	2.588337	1.618322	1.258206
O	-3.127773	0.979661	1.527756
H	-2.297606	1.495731	1.524598
O	-1.943293	-1.289419	2.570098
H	-2.459351	-0.515202	2.257834
H	-2.348988	-2.042134	2.132031
O	-0.797420	2.602123	-1.394798
H	-1.204353	1.738768	-1.526773
H	0.157174	2.432880	-1.554538
O	2.733985	-0.152159	1.521090
H	1.795153	-0.379359	1.363809
H	3.171819	-0.406290	0.702528

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.436124
B1	F3	1.418753
B1	F2	1.417237
B1	F4	1.413719
O5	H6	0.983716
H7	O18	0.968305
H8	O16	0.974357
H9	O20	0.962651
O10	H11	0.964655
O10	H14	0.982132
O12	H15	0.961052
O12	H13	0.962867
O16	H17	0.981812
O18	H19	0.980400
O20	H21	0.977505
O22	H24	0.960766
O22	H23	0.981446
O25	H26	0.963532
O25	H27	0.982553
O28	H30	0.962458
O28	H29	0.978654

Solvation input


CPCM Dielectric	-0.12427607Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14391616	Eh
Nuclear Repulsion	1057.45375435	Eh
Electronic Energy	-2067.59767052	Eh
One Electron Energy	-3523.09095529	Eh
Two Electron Energy	1455.49328477	Eh
Potential Energy	-2014.08366916	Eh
Kinetic Energy	1003.93975299	Eh
Virial Ratio	2.00617982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.70659	-2.43448	-0.72789
y	11.07714	-11.73606	-0.65892
z	6.83931	-6.70933	0.12998
μ [Debye]			2.51740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14391616	Eh
Dispersion correction	-0.01285333	Eh
Final Single Point Energy	-1010.05302947	Eh
CPCM Dielectric	-0.12427607	Eh
Nuclear Repulsion	1057.45375435	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.155515	-1.090602	-0.464019
F	-1.248678	-0.448030	-1.095034
F	-0.431968	-2.482935	-0.472463
F	0.994749	-0.857046	-1.250288
O	0.093015	-0.611924	0.865387
H	-0.577709	-0.921901	1.515854
H	1.447990	2.642379	1.263171
H	-0.256829	1.238471	1.231198
H	-3.210489	0.687466	0.632967
O	1.874757	1.991034	-1.619406
H	1.741209	1.036283	-1.587757
O	0.545063	-3.675526	-2.975928
H	0.153554	-3.442495	-2.126387
H	2.118572	2.227684	-0.698100
H	1.167263	-2.958681	-3.134683
O	-0.582798	2.152839	1.317454
H	-0.693523	2.431094	0.381677
O	2.384684	2.547082	1.038051
H	2.578652	1.615246	1.273232
O	-3.118542	0.983148	1.544427
H	-2.288610	1.502919	1.533982
O	-1.920049	-1.277180	2.564332
H	-2.444658	-0.504217	2.259801
H	-2.337116	-2.036068	2.144329
O	-0.800156	2.600931	-1.399348
H	-1.206086	1.737407	-1.532314
H	0.155981	2.433690	-1.554107
O	2.721588	-0.154947	1.526958
H	1.782908	-0.378876	1.360762
H	3.164371	-0.405761	0.709684

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.434650
B1	F3	1.419538
B1	F2	1.416363
B1	F4	1.412754
O5	H6	0.984410
H7	O18	0.968068
H8	O16	0.974559
H9	O20	0.962622
O10	H11	0.964565
O10	H14	0.981964
O12	H15	0.962394
O12	H13	0.964003
O16	H17	0.982530
O18	H19	0.980435
O20	H21	0.979315
O22	H24	0.962423
O22	H23	0.982561
O25	H26	0.963397
O25	H27	0.982913
O28	H30	0.962757
O28	H29	0.979227

Solvation input


CPCM Dielectric	-0.12442115Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14441515	Eh
Nuclear Repulsion	1058.32163295	Eh
Electronic Energy	-2068.46604810	Eh
One Electron Energy	-3524.88288179	Eh
Two Electron Energy	1456.41683370	Eh
Potential Energy	-2014.08412778	Eh
Kinetic Energy	1003.93971264	Eh
Virial Ratio	2.00618035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.67083	-2.38999	-0.71916
y	11.09370	-11.72208	-0.62838
z	6.94650	-6.81028	0.13622
μ [Debye]			2.45201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14441515	Eh
Dispersion correction	-0.01287251	Eh
Final Single Point Energy	-1010.0530264	Eh
CPCM Dielectric	-0.12442115	Eh
Nuclear Repulsion	1058.32163295	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.155241	-1.092911	-0.462412
F	-1.248559	-0.450848	-1.094208
F	-0.431832	-2.485327	-0.469029
F	0.995241	-0.859874	-1.248491
O	0.091961	-0.611787	0.866840
H	-0.577878	-0.920637	1.518230
H	1.449072	2.641808	1.262983
H	-0.256422	1.239837	1.230318
H	-3.217453	0.687126	0.634697
O	1.875557	1.991875	-1.619249
H	1.743472	1.036838	-1.588456
O	0.554314	-3.680113	-2.977666
H	0.148432	-3.450691	-2.135646
H	2.118714	2.228493	-0.697874
H	1.162366	-2.954539	-3.134857
O	-0.578802	2.155430	1.317287
H	-0.693400	2.432964	0.382115
O	2.386148	2.547740	1.038026
H	2.580888	1.615726	1.272389
O	-3.123321	0.983779	1.546109
H	-2.293117	1.501773	1.533017
O	-1.924828	-1.277964	2.568435
H	-2.447438	-0.505017	2.262359
H	-2.334907	-2.035776	2.140125
O	-0.798868	2.604140	-1.400051
H	-1.206806	1.741450	-1.533641
H	0.156639	2.434786	-1.554503
O	2.724385	-0.153330	1.526418
H	1.785917	-0.378141	1.360362
H	3.167393	-0.405344	0.709811

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.435096
B1	F3	1.419637
B1	F2	1.416600
B1	F4	1.412740
O5	H6	0.984064
H7	O18	0.968280
H8	O16	0.974578
H9	O20	0.963087
O10	H11	0.964619
O10	H14	0.981858
O12	H15	0.959632
O12	H13	0.962482
O16	H17	0.982194
O18	H19	0.980561
O20	H21	0.978636
O22	H24	0.962233
O22	H23	0.981963
O25	H26	0.963584
O25	H27	0.982614
O28	H30	0.962608
O28	H29	0.979202

Solvation input


CPCM Dielectric	-0.12442234Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14413369	Eh
Nuclear Repulsion	1057.64565984	Eh
Electronic Energy	-2067.78979352	Eh
One Electron Energy	-3523.51542969	Eh
Two Electron Energy	1455.72563617	Eh
Potential Energy	-2014.08804056	Eh
Kinetic Energy	1003.94390688	Eh
Virial Ratio	2.00617587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.65242	-2.39411	-0.74169
y	11.11423	-11.74392	-0.62969
z	6.91829	-6.80367	0.11462
μ [Debye]			2.49012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14413369	Eh
Dispersion correction	-0.01285578	Eh
Final Single Point Energy	-1010.05304636	Eh
CPCM Dielectric	-0.12442234	Eh
Nuclear Repulsion	1057.64565984	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.153001	-1.094099	-0.467626
F	-1.246499	-0.453894	-1.101455
F	-0.428304	-2.487259	-0.473003
F	0.998084	-0.860846	-1.252982
O	0.091534	-0.611261	0.861869
H	-0.578167	-0.920322	1.513770
H	1.446307	2.642032	1.266946
H	-0.256788	1.240710	1.225229
H	-3.227102	0.691342	0.643586
O	1.875857	1.993160	-1.614884
H	1.744494	1.037904	-1.585609
O	0.546785	-3.685814	-2.980135
H	0.150100	-3.448592	-2.134947
H	2.117580	2.228136	-0.692861
H	1.166902	-2.970643	-3.141785
O	-0.581049	2.155727	1.314031
H	-0.695909	2.433796	0.379144
O	2.383907	2.546888	1.043856
H	2.576773	1.614229	1.278031
O	-3.123859	0.985963	1.555233
H	-2.292536	1.501644	1.534760
O	-1.919280	-1.274294	2.570881
H	-2.441770	-0.501539	2.264858
H	-2.327375	-2.031835	2.141819
O	-0.798734	2.606356	-1.402934
H	-1.206546	1.743713	-1.538462
H	0.157002	2.436422	-1.554273
O	2.721600	-0.154213	1.529057
H	1.783652	-0.379037	1.358082
H	3.167948	-0.402896	0.713211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.435440
B1	F3	1.420111
B1	F2	1.416806
B1	F4	1.412865
O5	H6	0.984374
H7	O18	0.968460
H8	O16	0.974827
H9	O20	0.963619
O10	H11	0.964690
O10	H14	0.981718
O12	H15	0.960284
O12	H13	0.963315
O16	H17	0.982104
O18	H19	0.980759
O20	H21	0.978491
O22	H24	0.961511
O22	H23	0.981731
O25	H26	0.963759
O25	H27	0.982452
O28	H30	0.962639
O28	H29	0.979553

Solvation input


CPCM Dielectric	-0.12466511Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14411706	Eh
Nuclear Repulsion	1057.31202952	Eh
Electronic Energy	-2067.45614658	Eh
One Electron Energy	-3522.84676017	Eh
Two Electron Energy	1455.39061359	Eh
Potential Energy	-2014.08091816	Eh
Kinetic Energy	1003.93680111	Eh
Virial Ratio	2.00618297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.64044	-2.37125	-0.73081
y	11.12907	-11.75455	-0.62549
z	6.95580	-6.84607	0.10973
μ [Debye]			2.46089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14411706	Eh
Dispersion correction	-0.01284832	Eh
Final Single Point Energy	-1010.05305512	Eh
CPCM Dielectric	-0.12466511	Eh
Nuclear Repulsion	1057.31202952	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF85_orca
B	-0.153001	-1.094099	-0.467626
F	-1.246499	-0.453894	-1.101455
F	-0.428304	-2.487259	-0.473003
F	0.998084	-0.860846	-1.252982
O	0.091534	-0.611261	0.861869
H	-0.578167	-0.920322	1.513770
H	1.446307	2.642032	1.266946
H	-0.256788	1.240710	1.225229
H	-3.227102	0.691342	0.643586
O	1.875857	1.993160	-1.614884
H	1.744494	1.037904	-1.585609
O	0.546785	-3.685814	-2.980135
H	0.150100	-3.448592	-2.134947
H	2.117580	2.228136	-0.692861
H	1.166902	-2.970643	-3.141785
O	-0.581049	2.155727	1.314031
H	-0.695909	2.433796	0.379144
O	2.383907	2.546888	1.043856
H	2.576773	1.614229	1.278031
O	-3.123859	0.985963	1.555233
H	-2.292536	1.501644	1.534760
O	-1.919280	-1.274294	2.570881
H	-2.441770	-0.501539	2.264858
H	-2.327375	-2.031835	2.141819
O	-0.798734	2.606356	-1.402934
H	-1.206546	1.743713	-1.538462
H	0.157002	2.436422	-1.554273
O	2.721600	-0.154213	1.529057
H	1.783652	-0.379037	1.358082
H	3.167948	-0.402896	0.713211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.435440
B1	F3	1.420111
B1	F2	1.416806
B1	F4	1.412865
O5	H6	0.984374
H7	O18	0.968460
H8	O16	0.974827
H9	O20	0.963619
O10	H11	0.964690
O10	H14	0.981718
O12	H15	0.960284
O12	H13	0.963315
O16	H17	0.982104
O18	H19	0.980759
O20	H21	0.978491
O22	H24	0.961511
O22	H23	0.981731
O25	H26	0.963759
O25	H27	0.982452
O28	H30	0.962639
O28	H29	0.979553

Solvation input


CPCM Dielectric	-0.12466674Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14415105	Eh
Nuclear Repulsion	1057.31202952	Eh
Electronic Energy	-2067.45618057	Eh
One Electron Energy	-3522.84894389	Eh
Two Electron Energy	1455.39276333	Eh
Potential Energy	-2014.08319726	Eh
Kinetic Energy	1003.93904622	Eh
Virial Ratio	2.00618076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.64044	-2.37119	-0.73075
y	11.12907	-11.75444	-0.62537
z	6.95580	-6.84606	0.10974
μ [Debye]			2.46059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14415105	Eh
Dispersion correction	-0.01284832	Eh
Final Single Point Energy	-1010.05308911	Eh
CPCM Dielectric	-0.12466674	Eh
Nuclear Repulsion	1057.31202952	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF85_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497853
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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