/9H2O/9Agua-BF3/acidity/water CONF104

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.302857	-1.339567	0.249088
F	0.461524	-1.601969	-0.905130
F	-1.663220	-1.246803	-0.126526
F	-0.173413	-2.442581	1.118088
O	0.172104	-0.117866	0.853103
H	-0.251268	0.059697	1.717927
H	3.151054	-1.353341	0.992399
H	-1.163629	1.905926	-1.191649
H	1.331172	1.087985	-2.657279
O	-3.087573	1.508161	1.236811
H	-2.384835	1.932137	0.714020
O	1.903651	2.383725	-1.550739
H	2.321433	1.808788	-0.884251
H	-3.242999	0.679736	0.768271
H	1.024861	2.558372	-1.175553
O	-0.775255	2.279922	-0.374502
H	-0.393531	1.494555	0.060823
O	3.179281	-2.280711	1.271477
H	2.251431	-2.523588	1.341009
O	0.944833	0.345809	-3.169540
H	0.985712	-0.400291	-2.560805
O	2.782350	0.558544	0.474805
H	1.843236	0.350021	0.669966
H	3.087084	1.062706	1.236343
O	-1.717394	0.873720	-2.608747
H	-0.799174	0.673292	-2.889883
H	-1.964626	0.119792	-2.062539
O	-1.340616	0.403810	3.142352
H	-1.656819	-0.501791	3.265810
H	-2.017461	0.813441	2.566232

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	F4	1.410162
B1	F3	1.414312
B1	O5	1.443252
B1	F2	1.409025
O5	H6	0.979129
H7	O18	0.968863
H8	O16	0.978998
H9	O20	0.981068
O10	H14	0.964352
O10	H11	0.973091
O12	H13	0.974321
O12	H15	0.971359
O16	H17	0.975716
O18	H19	0.961629
O20	H21	0.963792
O22	H23	0.981583
O22	H24	0.962799
O25	H27	0.963262
O25	H26	0.980988
O28	H29	0.967129
O28	H30	0.978688

Solvation input


CPCM Dielectric	-0.12772278Eh
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	-1010.14404887	Eh
Nuclear Repulsion	1064.33675041	Eh
Electronic Energy	-2074.48079927	Eh
One Electron Energy	-3537.10655876	Eh
Two Electron Energy	1462.62575949	Eh
Potential Energy	-2014.05672862	Eh
Kinetic Energy	1003.91267975	Eh
Virial Ratio	2.00620708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.21049	-4.34127	-1.13078
y	15.70867	-15.16394	0.54473
z	0.04028	1.66033	1.70061
μ [Debye]			5.37244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14404887	Eh
Dispersion correction	-0.01310656	Eh
Final Single Point Energy	-1010.05490376	Eh
CPCM Dielectric	-0.12772278	Eh
Nuclear Repulsion	1064.33675041	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.299714	-1.338237	0.244241
F	0.463436	-1.596997	-0.912364
F	-1.661089	-1.244197	-0.128823
F	-0.169342	-2.444036	1.109842
O	0.176325	-0.118096	0.850955
H	-0.248421	0.057620	1.715783
H	3.152205	-1.353259	0.990260
H	-1.165506	1.902034	-1.191484
H	1.329613	1.085434	-2.653179
O	-3.083263	1.509942	1.238852
H	-2.382496	1.926976	0.708743
O	1.903223	2.380832	-1.547318
H	2.320123	1.806166	-0.880020
H	-3.252401	0.685145	0.770804
H	1.024512	2.556317	-1.172401
O	-0.780749	2.276783	-0.372888
H	-0.393959	1.492634	0.060582
O	3.180771	-2.278516	1.273101
H	2.254033	-2.520662	1.349946
O	0.941564	0.343993	-3.165031
H	0.978177	-0.400700	-2.554066
O	2.783978	0.555463	0.477214
H	1.843569	0.347093	0.669976
H	3.084298	1.063256	1.237929
O	-1.717570	0.878079	-2.609577
H	-0.800063	0.674852	-2.891242
H	-1.968013	0.122477	-2.067431
O	-1.333058	0.402402	3.128858
H	-1.659383	-0.491556	3.281128
H	-2.015746	0.810388	2.559004

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	F4	1.410338
B1	F3	1.414695
B1	O5	1.443419
B1	F2	1.409642
O5	H6	0.979394
H7	O18	0.967944
H8	O16	0.979068
H9	O20	0.980974
O10	H14	0.963310
O10	H11	0.972629
O12	H13	0.974337
O12	H15	0.971335
O16	H17	0.975906
O18	H19	0.960928
O20	H21	0.963943
O22	H23	0.982316
O22	H24	0.962670
O25	H27	0.963109
O25	H26	0.981048
O28	H29	0.963761
O28	H30	0.978391

Solvation input


CPCM Dielectric	-0.12772013Eh
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	-1010.14440332	Eh
Nuclear Repulsion	1065.08184226	Eh
Electronic Energy	-2075.22624558	Eh
One Electron Energy	-3538.63900622	Eh
Two Electron Energy	1463.41276065	Eh
Potential Energy	-2014.06774832	Eh
Kinetic Energy	1003.92334500	Eh
Virial Ratio	2.00619675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.16318	-4.33156	-1.16839
y	15.69564	-15.14858	0.54705
z	0.10328	1.62509	1.72837
μ [Debye]			5.48207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14440332	Eh
Dispersion correction	-0.0131212	Eh
Final Single Point Energy	-1010.05498869	Eh
CPCM Dielectric	-0.12772013	Eh
Nuclear Repulsion	1065.08184226	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.292515	-1.337403	0.234441
F	0.470709	-1.589081	-0.925135
F	-1.654662	-1.241655	-0.136845
F	-0.161378	-2.449907	1.091557
O	0.183923	-0.121141	0.848669
H	-0.247799	0.051030	1.712589
H	3.156785	-1.349997	0.993206
H	-1.171669	1.892669	-1.191677
H	1.324313	1.081133	-2.644717
O	-3.078298	1.515955	1.241889
H	-2.374747	1.918248	0.703034
O	1.902639	2.375143	-1.539461
H	2.317352	1.799311	-0.871670
H	-3.272699	0.696598	0.774750
H	1.024346	2.552816	-1.165253
O	-0.792641	2.267627	-0.369831
H	-0.397469	1.485208	0.059985
O	3.185055	-2.275032	1.274569
H	2.259423	-2.514074	1.367642
O	0.934186	0.340432	-3.155976
H	0.960788	-0.401049	-2.539904
O	2.784824	0.550071	0.482136
H	1.843218	0.338677	0.672566
H	3.078256	1.063148	1.242037
O	-1.719602	0.888355	-2.613197
H	-0.801860	0.681494	-2.892842
H	-1.976810	0.129203	-2.079246
O	-1.317019	0.406645	3.105928
H	-1.656772	-0.472001	3.304288
H	-2.004833	0.809186	2.537902

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	F4	1.410500
B1	F3	1.415085
B1	O5	1.443455
B1	F2	1.410840
O5	H6	0.981012
H7	O18	0.967292
H8	O16	0.979636
H9	O20	0.980930
O10	H14	0.962994
O10	H11	0.973236
O12	H13	0.974430
O12	H15	0.971081
O16	H17	0.976259
O18	H19	0.960520
O20	H21	0.964389
O22	H24	0.962704
O22	H23	0.983653
O25	H27	0.963105
O25	H26	0.981450
O28	H29	0.962703
O28	H30	0.978663

Solvation input


CPCM Dielectric	-0.12808952Eh
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	-1010.14508552	Eh
Nuclear Repulsion	1066.30177960	Eh
Electronic Energy	-2076.44686512	Eh
One Electron Energy	-3541.14617433	Eh
Two Electron Energy	1464.69930921	Eh
Potential Energy	-2014.07465210	Eh
Kinetic Energy	1003.92956658	Eh
Virial Ratio	2.00619119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.06467	-4.29655	-1.23188
y	15.68561	-15.13556	0.55005
z	0.23560	1.54770	1.78330
μ [Debye]			5.68376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14508552	Eh
Dispersion correction	-0.01314861	Eh
Final Single Point Energy	-1010.05511239	Eh
CPCM Dielectric	-0.12808952	Eh
Nuclear Repulsion	1066.3017796	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.286062	-1.340671	0.226366
F	0.479288	-1.588394	-0.933706
F	-1.647354	-1.242888	-0.146585
F	-0.156323	-2.457985	1.077348
O	0.190111	-0.127681	0.846308
H	-0.248665	0.044266	1.708591
H	3.162072	-1.346998	0.995396
H	-1.178448	1.885408	-1.191505
H	1.319598	1.078591	-2.637520
O	-3.073004	1.521686	1.244491
H	-2.370271	1.915651	0.696422
O	1.902458	2.370550	-1.531489
H	2.315167	1.793204	-0.863467
H	-3.288146	0.707110	0.777193
H	1.024443	2.550356	-1.158582
O	-0.803040	2.257342	-0.365820
H	-0.401216	1.475219	0.058636
O	3.190014	-2.270061	1.284527
H	2.264760	-2.509259	1.378175
O	0.925651	0.339558	-3.148256
H	0.946583	-0.400794	-2.530167
O	2.784295	0.545974	0.487472
H	1.841493	0.333767	0.675079
H	3.073564	1.061665	1.247290
O	-1.723433	0.898572	-2.616424
H	-0.805595	0.687595	-2.894294
H	-1.987216	0.137123	-2.088784
O	-1.302111	0.413847	3.087826
H	-1.647448	-0.455972	3.312219
H	-1.996128	0.814815	2.524769

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	F4	1.410458
B1	F3	1.414839
B1	O5	1.443057
B1	F2	1.411699
O5	H6	0.982661
H7	O18	0.967689
H8	O16	0.980317
H9	O20	0.980926
O10	H14	0.963425
O10	H11	0.974383
O12	H13	0.974634
O12	H15	0.970721
O16	H17	0.976392
O18	H19	0.960250
O20	H21	0.964673
O22	H24	0.962776
O22	H23	0.984431
O25	H27	0.963219
O25	H26	0.981911
O28	H29	0.962390
O28	H30	0.979524

Solvation input


CPCM Dielectric	-0.12826234Eh
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	-1010.14555950	Eh
Nuclear Repulsion	1067.10433112	Eh
Electronic Energy	-2077.24989063	Eh
One Electron Energy	-3542.80483373	Eh
Two Electron Energy	1465.55494310	Eh
Potential Energy	-2014.07513018	Eh
Kinetic Energy	1003.92957068	Eh
Virial Ratio	2.00619166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97683	-4.25903	-1.28220
y	15.71445	-15.15528	0.55918
z	0.32212	1.47145	1.79357
μ [Debye]			5.78146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1455595	Eh
Dispersion correction	-0.01316611	Eh
Final Single Point Energy	-1010.05518306	Eh
CPCM Dielectric	-0.12826234	Eh
Nuclear Repulsion	1067.10433112	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.243342	-1.373673	0.166319
F	0.538854	-1.596800	-0.995120
F	-1.596946	-1.260031	-0.220717
F	-0.126523	-2.521464	0.978864
O	0.231068	-0.182632	0.822988
H	-0.253674	-0.004947	1.672158
H	3.198155	-1.313536	1.042371
H	-1.222810	1.838408	-1.191814
H	1.282636	1.064146	-2.589092
O	-3.037018	1.569063	1.256929
H	-2.324684	1.891569	0.656287
O	1.902270	2.340139	-1.475880
H	2.301039	1.753838	-0.805102
H	-3.397246	0.787890	0.792726
H	1.027508	2.538979	-1.110862
O	-0.874592	2.185857	-0.337801
H	-0.425474	1.405564	0.047217
O	3.230336	-2.242124	1.319271
H	2.306797	-2.468118	1.473679
O	0.865372	0.334789	-3.095775
H	0.844605	-0.396829	-2.462900
O	2.779809	0.524782	0.524717
H	1.834694	0.286436	0.696314
H	3.037952	1.054935	1.287099
O	-1.754565	0.971518	-2.635707
H	-0.835215	0.730435	-2.897021
H	-2.069648	0.194755	-2.154120
O	-1.194100	0.467445	2.952341
H	-1.583787	-0.336373	3.380763
H	-1.936490	0.847444	2.423834

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	F4	1.411134
B1	F3	1.412429
B1	O5	1.440437
B1	F2	1.417941
O5	H6	0.993799
H7	O18	0.969528
H8	O16	0.985553
H9	O20	0.981223
O10	H14	0.977487
O10	H11	0.986002
O12	H13	0.976068
O12	H15	0.968496
O16	H17	0.979185
O18	H19	0.963244
O20	H21	0.967588
O22	H24	0.963808
O22	H23	0.989695
O25	H27	0.966729
O25	H26	0.985703
O28	H29	0.990719
O28	H30	0.987351

Solvation input


CPCM Dielectric	-0.13137684Eh
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	-1010.14650787	Eh
Nuclear Repulsion	1071.83782009	Eh
Electronic Energy	-2081.98432796	Eh
One Electron Energy	-3552.72085365	Eh
Two Electron Energy	1470.73652569	Eh
Potential Energy	-2013.97691300	Eh
Kinetic Energy	1003.83040513	Eh
Virial Ratio	2.00629200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.38244	-3.99710	-1.61466
y	16.00852	-15.35019	0.65833
z	1.04958	0.95540	2.00497
μ [Debye]			6.75394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14650787	Eh
Dispersion correction	-0.01326869	Eh
Final Single Point Energy	-1010.05367378	Eh
CPCM Dielectric	-0.13137684	Eh
Nuclear Repulsion	1071.83782009	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.264732	-1.360768	0.195935
F	0.510716	-1.597567	-0.963504
F	-1.621074	-1.254685	-0.186470
F	-0.143103	-2.492754	1.028441
O	0.209980	-0.158709	0.833948
H	-0.252596	0.019598	1.688758
H	3.181227	-1.327565	1.024829
H	-1.202552	1.861755	-1.191653
H	1.298947	1.071654	-2.612675
O	-3.055927	1.547883	1.249455
H	-2.345544	1.906127	0.679011
O	1.902951	2.354669	-1.502535
H	2.308287	1.772782	-0.832892
H	-3.337287	0.748823	0.786438
H	1.027009	2.545637	-1.133591
O	-0.840040	2.219459	-0.351307
H	-0.414141	1.437948	0.051835
O	3.212570	-2.255479	1.301673
H	2.288060	-2.487055	1.429684
O	0.892712	0.337781	-3.121293
H	0.893312	-0.398642	-2.496596
O	2.781074	0.536291	0.507240
H	1.837941	0.308022	0.686859
H	3.054670	1.058086	1.269049
O	-1.741560	0.936878	-2.626034
H	-0.822713	0.710778	-2.894769
H	-2.032272	0.167441	-2.122991
O	-1.249913	0.443754	3.023849
H	-1.607266	-0.397852	3.326335
H	-1.963724	0.837231	2.474712

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	F4	1.410409
B1	F3	1.413206
B1	O5	1.441304
B1	F2	1.414812
O5	H6	0.988165
H7	O18	0.968839
H8	O16	0.982623
H9	O20	0.980963
O10	H14	0.965425
O10	H11	0.978974
O12	H13	0.975352
O12	H15	0.969465
O16	H17	0.977074
O18	H19	0.961630
O20	H21	0.965694
O22	H24	0.963056
O22	H23	0.986848
O25	H27	0.964157
O25	H26	0.983677
O28	H29	0.963068
O28	H30	0.982803

Solvation input


CPCM Dielectric	-0.12962987Eh
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	-1010.14672563	Eh
Nuclear Repulsion	1069.34647338	Eh
Electronic Energy	-2079.49319901	Eh
One Electron Energy	-3547.44904076	Eh
Two Electron Energy	1467.95584175	Eh
Potential Energy	-2014.06303633	Eh
Kinetic Energy	1003.91631069	Eh
Virial Ratio	2.00620611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.69054	-4.12004	-1.42949
y	15.89589	-15.28706	0.60883
z	0.68228	1.20209	1.88437
μ [Debye]			6.20791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14672563	Eh
Dispersion correction	-0.01321622	Eh
Final Single Point Energy	-1010.05520301	Eh
CPCM Dielectric	-0.12962987	Eh
Nuclear Repulsion	1069.34647338	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.273432	-1.362963	0.201580
F	0.499423	-1.607684	-0.956892
F	-1.630444	-1.255858	-0.178870
F	-0.152801	-2.488560	1.042435
O	0.204965	-0.157802	0.830950
H	-0.247899	0.024933	1.687227
H	3.178596	-1.332305	1.014620
H	-1.199836	1.869429	-1.189662
H	1.303975	1.074281	-2.617673
O	-3.059104	1.546005	1.252200
H	-2.352836	1.908485	0.681477
O	1.904881	2.359866	-1.508922
H	2.310829	1.778735	-0.839205
H	-3.325345	0.740658	0.796235
H	1.028813	2.550193	-1.139330
O	-0.828954	2.228728	-0.354883
H	-0.409325	1.446421	0.051292
O	3.210395	-2.254866	1.308523
H	2.286504	-2.491291	1.418291
O	0.899668	0.341192	-3.128662
H	0.907050	-0.398929	-2.509380
O	2.782500	0.541267	0.504854
H	1.838474	0.317667	0.680318
H	3.056995	1.059714	1.268406
O	-1.737548	0.929209	-2.624546
H	-0.818845	0.711677	-2.897166
H	-2.021295	0.154076	-2.127377
O	-1.258049	0.435521	3.034945
H	-1.620669	-0.408950	3.330835
H	-1.971671	0.832709	2.490035

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	F4	1.410162
B1	F3	1.413398
B1	O5	1.441313
B1	F2	1.413949
O5	H6	0.985742
H7	O18	0.968767
H8	O16	0.981583
H9	O20	0.980813
O10	H14	0.963002
O10	H11	0.977717
O12	H13	0.975207
O12	H15	0.969700
O16	H17	0.976253
O18	H19	0.959959
O20	H21	0.965062
O22	H24	0.962884
O22	H23	0.985885
O25	H27	0.963598
O25	H26	0.982679
O28	H29	0.965492
O28	H30	0.981805

Solvation input


CPCM Dielectric	-0.12917896Eh
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	-1010.14622815	Eh
Nuclear Repulsion	1068.16283464	Eh
Electronic Energy	-2078.30906279	Eh
One Electron Energy	-3545.07049684	Eh
Two Electron Energy	1466.76143406	Eh
Potential Energy	-2014.07074339	Eh
Kinetic Energy	1003.92451524	Eh
Virial Ratio	2.00619739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.78446	-4.18777	-1.40331
y	15.90955	-15.30774	0.60181
z	0.59014	1.25359	1.84373
μ [Debye]			6.08484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14622815	Eh
Dispersion correction	-0.01318253	Eh
Final Single Point Energy	-1010.05526861	Eh
CPCM Dielectric	-0.12917896	Eh
Nuclear Repulsion	1068.16283464	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.278028	-1.368462	0.200321
F	0.494631	-1.616754	-0.957557
F	-1.634743	-1.258600	-0.180330
F	-0.160357	-2.492465	1.043724
O	0.203111	-0.163387	0.827622
H	-0.246833	0.022819	1.683883
H	3.180463	-1.328885	1.019895
H	-1.199103	1.869876	-1.191398
H	1.305210	1.074916	-2.616791
O	-3.055994	1.551051	1.259905
H	-2.351679	1.906243	0.682127
O	1.906364	2.361891	-1.509111
H	2.312220	1.781838	-0.838465
H	-3.332406	0.745205	0.809126
H	1.030313	2.552845	-1.139849
O	-0.829291	2.228170	-0.355886
H	-0.407269	1.446181	0.047952
O	3.214380	-2.252585	1.309044
H	2.290652	-2.488291	1.424894
O	0.901071	0.343294	-3.129785
H	0.907293	-0.398786	-2.512879
O	2.781593	0.544953	0.505654
H	1.838624	0.316514	0.678961
H	3.053961	1.060852	1.271632
O	-1.737034	0.929906	-2.628947
H	-0.817859	0.714369	-2.900671
H	-2.022378	0.149883	-2.140694
O	-1.257021	0.434156	3.040351
H	-1.618604	-0.410681	3.324628
H	-1.966278	0.835513	2.494206

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	F4	1.410162
B1	F3	1.413379
B1	O5	1.441252
B1	F2	1.413977
O5	H6	0.985041
H7	O18	0.968493
H8	O16	0.981436
H9	O20	0.980695
O10	H14	0.963843
O10	H11	0.977777
O12	H13	0.975165
O12	H15	0.969682
O16	H17	0.976061
O18	H19	0.960340
O20	H21	0.965036
O22	H24	0.962839
O22	H23	0.985601
O25	H27	0.963456
O25	H26	0.982432
O28	H29	0.961928
O28	H30	0.981024

Solvation input


CPCM Dielectric	-0.12928833Eh
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	-1010.14594001	Eh
Nuclear Repulsion	1067.35225481	Eh
Electronic Energy	-2077.49819482	Eh
One Electron Energy	-3543.44741623	Eh
Two Electron Energy	1465.94922141	Eh
Potential Energy	-2014.08083776	Eh
Kinetic Energy	1003.93489775	Eh
Virial Ratio	2.00618670

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.82746	-4.22418	-1.39671
y	15.95210	-15.34940	0.60271
z	0.58760	1.23961	1.82721
μ [Debye]			6.04326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14594001	Eh
Dispersion correction	-0.01315924	Eh
Final Single Point Energy	-1010.05530411	Eh
CPCM Dielectric	-0.12928833	Eh
Nuclear Repulsion	1067.35225481	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.283327	-1.373572	0.197786
F	0.488227	-1.622998	-0.960530
F	-1.640244	-1.261992	-0.181771
F	-0.167107	-2.496835	1.042501
O	0.200178	-0.168937	0.824491
H	-0.246252	0.017045	1.681774
H	3.182859	-1.326346	1.022806
H	-1.199397	1.867199	-1.194747
H	1.306699	1.076839	-2.617032
O	-3.057350	1.555037	1.265442
H	-2.349042	1.909424	0.694345
O	1.907973	2.364437	-1.509435
H	2.313897	1.785441	-0.837952
H	-3.328199	0.748246	0.816645
H	1.031624	2.555063	-1.140800
O	-0.831126	2.226797	-0.359323
H	-0.409082	1.445804	0.045705
O	3.218035	-2.248476	1.316281
H	2.294208	-2.486358	1.427231
O	0.904567	0.344584	-3.130566
H	0.909625	-0.397724	-2.513899
O	2.779732	0.547055	0.505573
H	1.837803	0.315248	0.677875
H	3.050707	1.061921	1.272725
O	-1.736348	0.929185	-2.638060
H	-0.816030	0.713121	-2.905773
H	-2.022512	0.151564	-2.148354
O	-1.255587	0.435200	3.044599
H	-1.615235	-0.410438	3.326214
H	-1.964283	0.836060	2.497708

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	F4	1.410238
B1	F3	1.413413
B1	O5	1.441417
B1	F2	1.413932
O5	H6	0.984288
H7	O18	0.968343
H8	O16	0.981258
H9	O20	0.980625
O10	H14	0.962128
O10	H11	0.976444
O12	H13	0.975141
O12	H15	0.969648
O16	H17	0.975766
O18	H19	0.960393
O20	H21	0.965052
O22	H24	0.962827
O22	H23	0.985217
O25	H27	0.962495
O25	H26	0.982517
O28	H29	0.961123
O28	H30	0.980831

Solvation input


CPCM Dielectric	-0.12931227Eh
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	-1010.14563786	Eh
Nuclear Repulsion	1066.47673137	Eh
Electronic Energy	-2076.62236923	Eh
One Electron Energy	-3541.66333804	Eh
Two Electron Energy	1465.04096881	Eh
Potential Energy	-2014.08720935	Eh
Kinetic Energy	1003.94157148	Eh
Virial Ratio	2.00617971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.88741	-4.26257	-1.37516
y	15.99048	-15.38880	0.60168
z	0.60896	1.22101	1.82997
μ [Debye]			6.01598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14563786	Eh
Dispersion correction	-0.0131369	Eh
Final Single Point Energy	-1010.05531078	Eh
CPCM Dielectric	-0.12931227	Eh
Nuclear Repulsion	1066.47673137	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF104_orca
B	-0.283327	-1.373572	0.197786
F	0.488227	-1.622998	-0.960530
F	-1.640244	-1.261992	-0.181771
F	-0.167107	-2.496835	1.042501
O	0.200178	-0.168937	0.824491
H	-0.246252	0.017045	1.681774
H	3.182859	-1.326346	1.022806
H	-1.199397	1.867199	-1.194747
H	1.306699	1.076839	-2.617032
O	-3.057350	1.555037	1.265442
H	-2.349042	1.909424	0.694345
O	1.907973	2.364437	-1.509435
H	2.313897	1.785441	-0.837952
H	-3.328199	0.748246	0.816645
H	1.031624	2.555063	-1.140800
O	-0.831126	2.226797	-0.359323
H	-0.409082	1.445804	0.045705
O	3.218035	-2.248476	1.316281
H	2.294208	-2.486358	1.427231
O	0.904567	0.344584	-3.130566
H	0.909625	-0.397724	-2.513899
O	2.779732	0.547055	0.505573
H	1.837803	0.315248	0.677875
H	3.050707	1.061921	1.272725
O	-1.736348	0.929185	-2.638060
H	-0.816030	0.713121	-2.905773
H	-2.022512	0.151564	-2.148354
O	-1.255587	0.435200	3.044599
H	-1.615235	-0.410438	3.326214
H	-1.964283	0.836060	2.497708

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	F4	1.410238
B1	F3	1.413413
B1	O5	1.441417
B1	F2	1.413932
O5	H6	0.984288
H7	O18	0.968343
H8	O16	0.981258
H9	O20	0.980625
O10	H14	0.962128
O10	H11	0.976444
O12	H13	0.975141
O12	H15	0.969648
O16	H17	0.975766
O18	H19	0.960393
O20	H21	0.965052
O22	H24	0.962827
O22	H23	0.985217
O25	H27	0.962495
O25	H26	0.982517
O28	H29	0.961123
O28	H30	0.980831

Solvation input


CPCM Dielectric	-0.12931293Eh
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	-1010.14562621	Eh
Nuclear Repulsion	1066.47673137	Eh
Electronic Energy	-2076.62235758	Eh
One Electron Energy	-3541.66275800	Eh
Two Electron Energy	1465.04040042	Eh
Potential Energy	-2014.08621545	Eh
Kinetic Energy	1003.94058925	Eh
Virial Ratio	2.00618068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.88741	-4.26268	-1.37526
y	15.99048	-15.38878	0.60170
z	0.60896	1.22104	1.83000
μ [Debye]			6.01622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14562621	Eh
Dispersion correction	-0.0131369	Eh
Final Single Point Energy	-1010.05529912	Eh
CPCM Dielectric	-0.12931293	Eh
Nuclear Repulsion	1066.47673137	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF104_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497776
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