/9H2O/9Agua-BF3/acidity/water CONF111

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.997357	-1.432704	-0.546347
F	-1.096578	-0.381978	-1.498332
F	-2.166794	-2.204093	-0.656120
F	0.111040	-2.226279	-0.889300
O	-0.805571	-0.948056	0.799888
H	-1.605808	-0.511151	1.154325
H	2.189880	-1.582240	-0.970778
H	0.289512	0.603924	1.025664
H	0.292861	-1.773742	1.967295
O	1.617241	1.229696	-1.692768
H	0.756164	0.842459	-1.885130
O	0.512883	4.055804	-1.649281
H	1.040597	3.250966	-1.708035
H	2.176904	0.457114	-1.451003
H	-0.277689	3.772680	-1.171779
O	0.780311	1.446077	1.036913
H	1.147019	1.500624	0.134423
O	2.966611	-1.017942	-0.895849
H	3.033409	-0.832252	0.068938
O	0.955571	-2.145929	2.582772
H	0.711684	-1.794220	3.441187
O	-1.670234	2.565774	0.013802
H	-0.846517	2.322177	0.476175
H	-1.678030	1.978024	-0.752349
O	-3.122417	0.496467	1.459881
H	-3.676266	0.083557	0.786127
H	-2.759970	1.286019	1.021110
O	2.964292	-0.423339	1.783736
H	2.329390	-1.098770	2.106305
H	2.411169	0.362579	1.668557

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	1.443612
B1	F2	1.421318
B1	F4	1.405675
B1	F3	1.405231
O5	H6	0.978208
H7	O18	0.962994
H8	O16	0.974798
H9	O20	0.978018
O10	H14	0.984152
O10	H11	0.963540
O12	H13	0.964209
O12	H15	0.966008
O16	H17	0.975673
O18	H19	0.984762
O20	H21	0.959196
O22	H23	0.975519
O22	H24	0.965659
O25	H26	0.964981
O25	H27	0.973283
O28	H30	0.967925
O28	H29	0.981508

Solvation input


CPCM Dielectric	-0.12993540Eh
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	-1010.14341728	Eh
Nuclear Repulsion	1056.48149770	Eh
Electronic Energy	-2066.62491498	Eh
One Electron Energy	-3520.96045985	Eh
Two Electron Energy	1454.33554487	Eh
Potential Energy	-2014.05164898	Eh
Kinetic Energy	1003.90823170	Eh
Virial Ratio	2.00621091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.81477	-10.53852	-1.72375
y	14.69781	-14.71628	-0.01847
z	8.98038	-7.83548	1.14490
μ [Debye]			5.26001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14341728	Eh
Dispersion correction	-0.01318206	Eh
Final Single Point Energy	-1010.05405255	Eh
CPCM Dielectric	-0.1299354	Eh
Nuclear Repulsion	1056.4814977	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.996455	-1.434555	-0.545436
F	-1.099706	-0.379681	-1.492760
F	-2.165602	-2.207438	-0.656008
F	0.113615	-2.226575	-0.895477
O	-0.803021	-0.945181	0.798969
H	-1.605767	-0.510366	1.148968
H	2.191579	-1.584404	-0.968085
H	0.289038	0.600409	1.024110
H	0.289546	-1.765458	1.970654
O	1.614707	1.229926	-1.691643
H	0.755265	0.840537	-1.887828
O	0.519195	4.052392	-1.651296
H	1.044037	3.245443	-1.701392
H	2.176674	0.458165	-1.452231
H	-0.268098	3.776429	-1.168366
O	0.771832	1.447491	1.033293
H	1.140719	1.497973	0.131534
O	2.965320	-1.014491	-0.894906
H	3.030250	-0.828171	0.068877
O	0.955798	-2.144154	2.578194
H	0.713232	-1.801229	3.443411
O	-1.675263	2.559414	0.019276
H	-0.846140	2.315643	0.470494
H	-1.677653	1.986894	-0.756772
O	-3.114755	0.494485	1.461185
H	-3.682598	0.088003	0.797910
H	-2.754303	1.280159	1.015656
O	2.964201	-0.420967	1.783250
H	2.328265	-1.094504	2.105584
H	2.409354	0.365064	1.670862

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	1.443720
B1	F2	1.421563
B1	F4	1.407864
B1	F3	1.405873
O5	H6	0.977734
H7	O18	0.963759
H8	O16	0.975050
H9	O20	0.977961
O10	H14	0.984246
O10	H11	0.963718
O12	H13	0.963917
O12	H15	0.963954
O16	H17	0.975600
O18	H19	0.983773
O20	H21	0.961788
O22	H23	0.974919
O22	H24	0.964383
O25	H26	0.963124
O25	H27	0.972474
O28	H30	0.968675
O28	H29	0.980799

Solvation input


CPCM Dielectric	-0.12993973Eh
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	-1010.14371825	Eh
Nuclear Repulsion	1057.01461832	Eh
Electronic Energy	-2067.15833657	Eh
One Electron Energy	-3522.05539960	Eh
Two Electron Energy	1454.89706303	Eh
Potential Energy	-2014.05951988	Eh
Kinetic Energy	1003.91580164	Eh
Virial Ratio	2.00620362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.81208	-10.52653	-1.71445
y	14.70515	-14.72293	-0.01778
z	8.98459	-7.83356	1.15103
μ [Debye]			5.24901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14371825	Eh
Dispersion correction	-0.01319651	Eh
Final Single Point Energy	-1010.05418403	Eh
CPCM Dielectric	-0.12993973	Eh
Nuclear Repulsion	1057.01461832	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.995690	-1.435510	-0.544140
F	-1.102830	-0.377642	-1.488356
F	-2.162995	-2.211876	-0.654002
F	0.115296	-2.227846	-0.900036
O	-0.800273	-0.944078	0.799184
H	-1.606742	-0.510774	1.143387
H	2.193481	-1.583176	-0.965165
H	0.281693	0.597030	1.018358
H	0.287890	-1.758453	1.971552
O	1.610012	1.229677	-1.692127
H	0.752445	0.837691	-1.891992
O	0.537537	4.048387	-1.646779
H	1.050572	3.233545	-1.693918
H	2.173947	0.459399	-1.451458
H	-0.253178	3.783781	-1.165863
O	0.759364	1.447714	1.025857
H	1.130197	1.493475	0.124371
O	2.964522	-1.008511	-0.894259
H	3.027427	-0.820398	0.068759
O	0.956964	-2.141107	2.574063
H	0.711826	-1.808364	3.444175
O	-1.681089	2.552789	0.025826
H	-0.849312	2.299411	0.467676
H	-1.680823	1.999441	-0.763598
O	-3.100197	0.491392	1.463551
H	-3.690888	0.093625	0.815671
H	-2.741474	1.272662	1.008160
O	2.963302	-0.414508	1.783813
H	2.325644	-1.087559	2.102986
H	2.406591	0.371035	1.674330

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	1.443680
B1	F2	1.422008
B1	F4	1.410230
B1	F3	1.406206
O5	H6	0.978070
H7	O18	0.964247
H8	O16	0.975648
H9	O20	0.978317
O10	H14	0.984516
O10	H11	0.963857
O12	H13	0.964051
O12	H15	0.962563
O16	H17	0.975853
O18	H19	0.983233
O20	H21	0.963278
O22	H23	0.975338
O22	H24	0.964046
O25	H26	0.962748
O25	H27	0.972855
O28	H30	0.969016
O28	H29	0.980549

Solvation input


CPCM Dielectric	-0.13010938Eh
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	-1010.14413981	Eh
Nuclear Repulsion	1057.83146370	Eh
Electronic Energy	-2067.97560351	Eh
One Electron Energy	-3523.72372744	Eh
Two Electron Energy	1455.74812394	Eh
Potential Energy	-2014.06185957	Eh
Kinetic Energy	1003.91771977	Eh
Virial Ratio	2.00620212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.78585	-10.52108	-1.73523
y	14.71278	-14.73159	-0.01880
z	8.97152	-7.83218	1.13934
μ [Debye]			5.27660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14413981	Eh
Dispersion correction	-0.01322064	Eh
Final Single Point Energy	-1010.05427635	Eh
CPCM Dielectric	-0.13010938	Eh
Nuclear Repulsion	1057.8314637	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.995280	-1.436996	-0.542954
F	-1.106007	-0.377859	-1.485525
F	-2.160232	-2.216977	-0.651463
F	0.116903	-2.228962	-0.902811
O	-0.798710	-0.945736	0.800090
H	-1.609037	-0.512930	1.139156
H	2.195433	-1.578810	-0.962085
H	0.272648	0.588632	1.008978
H	0.287504	-1.754277	1.969377
O	1.602243	1.228963	-1.693123
H	0.747377	0.833698	-1.898519
O	0.564313	4.041779	-1.643465
H	1.063101	3.216838	-1.681617
H	2.169258	0.460227	-1.452960
H	-0.229880	3.796245	-1.158367
O	0.739230	1.446517	1.014972
H	1.117340	1.488583	0.115765
O	2.963308	-0.999360	-0.893398
H	3.025321	-0.809752	0.069312
O	0.958616	-2.137677	2.569742
H	0.709129	-1.814116	3.442274
O	-1.692341	2.541502	0.036243
H	-0.849813	2.287334	0.460187
H	-1.687221	2.016431	-0.773443
O	-3.080171	0.486433	1.467578
H	-3.698779	0.098090	0.839061
H	-2.725328	1.264441	1.001079
O	2.960202	-0.404112	1.784972
H	2.322142	-1.077327	2.103634
H	2.401871	0.380430	1.677329

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	1.443518
B1	F2	1.422136
B1	F4	1.411970
B1	F3	1.406150
O5	H6	0.979243
H7	O18	0.964423
H8	O16	0.976576
H9	O20	0.978685
O10	H14	0.984957
O10	H11	0.963959
O12	H13	0.964766
O12	H15	0.962471
O16	H17	0.976376
O18	H19	0.983162
O20	H21	0.963456
O22	H23	0.976823
O22	H24	0.965048
O25	H26	0.963597
O25	H27	0.974080
O28	H30	0.968931
O28	H29	0.980757

Solvation input


CPCM Dielectric	-0.13015391Eh
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	-1010.14465404	Eh
Nuclear Repulsion	1058.95731430	Eh
Electronic Energy	-2069.10196834	Eh
One Electron Energy	-3526.04616187	Eh
Two Electron Energy	1456.94419353	Eh
Potential Energy	-2014.05820931	Eh
Kinetic Energy	1003.91355528	Eh
Virial Ratio	2.00620681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.77004	-10.50784	-1.73781
y	14.74045	-14.73966	0.00079
z	8.95365	-7.83275	1.12091
μ [Debye]			5.25630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14465404	Eh
Dispersion correction	-0.01324955	Eh
Final Single Point Energy	-1010.05434053	Eh
CPCM Dielectric	-0.13015391	Eh
Nuclear Repulsion	1058.9573143	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.995342	-1.439662	-0.542408
F	-1.108102	-0.381681	-1.485502
F	-2.158668	-2.221702	-0.649904
F	0.118311	-2.229947	-0.902541
O	-0.799457	-0.949306	0.800951
H	-1.611701	-0.515401	1.138087
H	2.196367	-1.572973	-0.959933
H	0.261041	0.583545	1.000133
H	0.288325	-1.754140	1.965415
O	1.595005	1.228025	-1.697448
H	0.741968	0.829514	-1.904040
O	0.591231	4.036370	-1.633945
H	1.074379	3.201463	-1.672686
H	2.164575	0.461841	-1.453430
H	-0.209314	3.805885	-1.151310
O	0.723395	1.444324	1.004089
H	1.105157	1.484641	0.106059
O	2.961912	-0.990531	-0.892283
H	3.023935	-0.799686	0.070467
O	0.960378	-2.135000	2.566696
H	0.706949	-1.816232	3.439029
O	-1.697417	2.538563	0.038962
H	-0.854935	2.274559	0.459119
H	-1.696522	2.027277	-0.778498
O	-3.063519	0.485230	1.471630
H	-3.697504	0.099540	0.857397
H	-2.709590	1.259909	0.995583
O	2.956194	-0.393855	1.786797
H	2.318983	-1.068916	2.104420
H	2.397050	0.389597	1.679115

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	1.443410
B1	F2	1.421782
B1	F4	1.412257
B1	F3	1.405870
O5	H6	0.980650
H7	O18	0.964300
H8	O16	0.977102
H9	O20	0.978902
O10	H14	0.985390
O10	H11	0.963931
O12	H13	0.965403
O12	H15	0.962773
O16	H17	0.976640
O18	H19	0.983441
O20	H21	0.962707
O22	H23	0.977756
O22	H24	0.964186
O25	H26	0.963315
O25	H27	0.975712
O28	H30	0.968522
O28	H29	0.981137

Solvation input


CPCM Dielectric	-0.13020186Eh
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	-1010.14505953	Eh
Nuclear Repulsion	1059.86419612	Eh
Electronic Energy	-2070.00925564	Eh
One Electron Energy	-3527.88679070	Eh
Two Electron Energy	1457.87753505	Eh
Potential Energy	-2014.05821946	Eh
Kinetic Energy	1003.91315993	Eh
Virial Ratio	2.00620761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.74837	-10.50605	-1.75768
y	14.76396	-14.76710	-0.00313
z	8.94395	-7.83327	1.11068
μ [Debye]			5.28489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14505953	Eh
Dispersion correction	-0.01327352	Eh
Final Single Point Energy	-1010.05438704	Eh
CPCM Dielectric	-0.13020186	Eh
Nuclear Repulsion	1059.86419612	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.995875	-1.446516	-0.542716
F	-1.111307	-0.391452	-1.487573
F	-2.157180	-2.231024	-0.648911
F	0.120360	-2.232872	-0.900769
O	-0.802053	-0.957773	0.801468
H	-1.614617	-0.520510	1.139097
H	2.197915	-1.562941	-0.956590
H	0.243843	0.574293	0.986508
H	0.290294	-1.756195	1.958794
O	1.582995	1.225939	-1.706721
H	0.732625	0.822285	-1.914216
O	0.635818	4.028622	-1.616161
H	1.094042	3.178868	-1.659844
H	2.156607	0.463990	-1.456312
H	-0.175080	3.819886	-1.139935
O	0.698978	1.439618	0.987584
H	1.086603	1.479829	0.091882
O	2.959456	-0.975678	-0.889114
H	3.021342	-0.783458	0.073846
O	0.964174	-2.130944	2.562358
H	0.704475	-1.818854	3.433997
O	-1.710467	2.530141	0.047140
H	-0.857684	2.266760	0.450942
H	-1.710785	2.048276	-0.789059
O	-3.039086	0.481791	1.478993
H	-3.690754	0.100133	0.882179
H	-2.692312	1.257333	0.995847
O	2.948604	-0.376665	1.790598
H	2.314161	-1.056154	2.105946
H	2.387907	0.404518	1.680767

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	1.443353
B1	F2	1.420999
B1	F4	1.411573
B1	F3	1.405475
O5	H6	0.982574
H7	O18	0.964041
H8	O16	0.977720
H9	O20	0.979204
O10	H14	0.986054
O10	H11	0.963909
O12	H13	0.966416
O12	H15	0.963285
O16	H17	0.976807
O18	H19	0.983906
O20	H21	0.961560
O22	H23	0.979625
O22	H24	0.965102
O25	H26	0.962560
O25	H27	0.977317
O28	H30	0.967828
O28	H29	0.981666

Solvation input


CPCM Dielectric	-0.13024853Eh
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	-1010.14550379	Eh
Nuclear Repulsion	1061.04512278	Eh
Electronic Energy	-2071.19062657	Eh
One Electron Energy	-3530.31968789	Eh
Two Electron Energy	1459.12906131	Eh
Potential Energy	-2014.06110043	Eh
Kinetic Energy	1003.91559664	Eh
Virial Ratio	2.00620561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.72987	-10.50167	-1.77179
y	14.83986	-14.81935	0.02052
z	8.92400	-7.84679	1.07720
μ [Debye]			5.27081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14550379	Eh
Dispersion correction	-0.01329995	Eh
Final Single Point Energy	-1010.0544198	Eh
CPCM Dielectric	-0.13024853	Eh
Nuclear Repulsion	1061.04512278	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.996134	-1.450310	-0.543974
F	-1.111468	-0.396710	-1.490114
F	-2.157617	-2.234672	-0.650534
F	0.120741	-2.234966	-0.899266
O	-0.803752	-0.961182	0.800394
H	-1.613714	-0.521763	1.141248
H	2.197757	-1.561446	-0.956113
H	0.243543	0.573883	0.985685
H	0.291193	-1.758656	1.957726
O	1.581565	1.225190	-1.711660
H	0.730718	0.821300	-1.916503
O	0.639550	4.028122	-1.611003
H	1.098731	3.180369	-1.659104
H	2.155152	0.463957	-1.459244
H	-0.170158	3.816412	-1.135780
O	0.698507	1.439023	0.986221
H	1.086871	1.480457	0.091239
O	2.958557	-0.973539	-0.887635
H	3.020524	-0.781513	0.075407
O	0.965448	-2.131353	2.562071
H	0.705681	-1.818722	3.433304
O	-1.709940	2.536729	0.041904
H	-0.861026	2.272902	0.451494
H	-1.714945	2.046791	-0.786620
O	-3.039233	0.483714	1.480771
H	-3.684921	0.098837	0.881082
H	-2.693749	1.261129	1.000331
O	2.946263	-0.374257	1.791287
H	2.313639	-1.054832	2.107797
H	2.385207	0.406343	1.679616

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	1.443462
B1	F2	1.420759
B1	F4	1.410435
B1	F3	1.405568
O5	H6	0.982501
H7	O18	0.963919
H8	O16	0.977476
H9	O20	0.979161
O10	H14	0.985998
O10	H11	0.963861
O12	H13	0.965322
O12	H15	0.962437
O16	H17	0.976492
O18	H19	0.983953
O20	H21	0.961386
O22	H23	0.978787
O22	H24	0.962557
O25	H26	0.961598
O25	H27	0.977014
O28	H30	0.967776
O28	H29	0.981618

Solvation input


CPCM Dielectric	-0.13017214Eh
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	-1010.14538375	Eh
Nuclear Repulsion	1060.80598389	Eh
Electronic Energy	-2070.95136764	Eh
One Electron Energy	-3529.82891150	Eh
Two Electron Energy	1458.87754386	Eh
Potential Energy	-2014.07395822	Eh
Kinetic Energy	1003.92857447	Eh
Virial Ratio	2.00619248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.73360	-10.50587	-1.77227
y	14.86677	-14.85363	0.01314
z	8.94101	-7.85030	1.09071
μ [Debye]			5.28960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14538375	Eh
Dispersion correction	-0.01329209	Eh
Final Single Point Energy	-1010.05443992	Eh
CPCM Dielectric	-0.13017214	Eh
Nuclear Repulsion	1060.80598389	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.995771	-1.458265	-0.545645
F	-1.113961	-0.405751	-1.492288
F	-2.156071	-2.244929	-0.652160
F	0.123162	-2.239351	-0.899584
O	-0.805026	-0.967689	0.798507
H	-1.612946	-0.525501	1.141496
H	2.198559	-1.557394	-0.952523
H	0.236768	0.571005	0.979643
H	0.292359	-1.759306	1.955653
O	1.575259	1.223198	-1.721858
H	0.725151	0.816640	-1.924714
O	0.665343	4.024686	-1.598918
H	1.110797	3.169618	-1.651647
H	2.150376	0.464733	-1.463917
H	-0.149024	3.823499	-1.127653
O	0.689480	1.437302	0.978295
H	1.079196	1.478745	0.084325
O	2.956225	-0.965320	-0.884243
H	3.017406	-0.771538	0.078462
O	0.968580	-2.129955	2.559222
H	0.706426	-1.822449	3.431957
O	-1.717295	2.539135	0.043811
H	-0.866916	2.271410	0.447744
H	-1.725171	2.062628	-0.792762
O	-3.028006	0.483215	1.486996
H	-3.684449	0.099221	0.896466
H	-2.686882	1.259978	1.001850
O	2.940812	-0.364234	1.793496
H	2.310482	-1.047010	2.109730
H	2.378069	0.414914	1.680288

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	1.443535
B1	F2	1.420524
B1	F4	1.409744
B1	F3	1.405874
O5	H6	0.982805
H7	O18	0.963987
H8	O16	0.977456
H9	O20	0.979260
O10	H14	0.986186
O10	H11	0.963911
O12	H13	0.965583
O12	H15	0.962164
O16	H17	0.976104
O18	H19	0.983918
O20	H21	0.961744
O22	H23	0.978766
O22	H24	0.962796
O25	H26	0.962857
O25	H27	0.977289
O28	H30	0.967764
O28	H29	0.981582

Solvation input


CPCM Dielectric	-0.13042265Eh
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	-1010.14539507	Eh
Nuclear Repulsion	1060.86508242	Eh
Electronic Energy	-2071.01047749	Eh
One Electron Energy	-3529.98307679	Eh
Two Electron Energy	1458.97259930	Eh
Potential Energy	-2014.07161187	Eh
Kinetic Energy	1003.92621681	Eh
Virial Ratio	2.00619486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.71387	-10.50621	-1.79234
y	14.93827	-14.91482	0.02345
z	8.95132	-7.86422	1.08710
μ [Debye]			5.32860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14539507	Eh
Dispersion correction	-0.01329012	Eh
Final Single Point Energy	-1010.05445793	Eh
CPCM Dielectric	-0.13042265	Eh
Nuclear Repulsion	1060.86508242	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF111_orca
B	-0.995771	-1.458265	-0.545645
F	-1.113961	-0.405751	-1.492288
F	-2.156071	-2.244929	-0.652160
F	0.123162	-2.239351	-0.899584
O	-0.805026	-0.967689	0.798507
H	-1.612946	-0.525501	1.141496
H	2.198559	-1.557394	-0.952523
H	0.236768	0.571005	0.979643
H	0.292359	-1.759306	1.955653
O	1.575259	1.223198	-1.721858
H	0.725151	0.816640	-1.924714
O	0.665343	4.024686	-1.598918
H	1.110797	3.169618	-1.651647
H	2.150376	0.464733	-1.463917
H	-0.149024	3.823499	-1.127653
O	0.689480	1.437302	0.978295
H	1.079196	1.478745	0.084325
O	2.956225	-0.965320	-0.884243
H	3.017406	-0.771538	0.078462
O	0.968580	-2.129955	2.559222
H	0.706426	-1.822449	3.431957
O	-1.717295	2.539135	0.043811
H	-0.866916	2.271410	0.447744
H	-1.725171	2.062628	-0.792762
O	-3.028006	0.483215	1.486996
H	-3.684449	0.099221	0.896466
H	-2.686882	1.259978	1.001850
O	2.940812	-0.364234	1.793496
H	2.310482	-1.047010	2.109730
H	2.378069	0.414914	1.680288

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	1.443535
B1	F2	1.420524
B1	F4	1.409744
B1	F3	1.405874
O5	H6	0.982805
H7	O18	0.963987
H8	O16	0.977456
H9	O20	0.979260
O10	H14	0.986186
O10	H11	0.963911
O12	H13	0.965583
O12	H15	0.962164
O16	H17	0.976104
O18	H19	0.983918
O20	H21	0.961744
O22	H23	0.978766
O22	H24	0.962796
O25	H26	0.962857
O25	H27	0.977289
O28	H30	0.967764
O28	H29	0.981582

Solvation input


CPCM Dielectric	-0.13042181Eh
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	-1010.14536110	Eh
Nuclear Repulsion	1060.86508242	Eh
Electronic Energy	-2071.01044353	Eh
One Electron Energy	-3529.98104717	Eh
Two Electron Energy	1458.97060365	Eh
Potential Energy	-2014.06941563	Eh
Kinetic Energy	1003.92405453	Eh
Virial Ratio	2.00619699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.71387	-10.50620	-1.79233
y	14.93827	-14.91477	0.02350
z	8.95132	-7.86416	1.08716
μ [Debye]			5.32865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1453611	Eh
Dispersion correction	-0.01329012	Eh
Final Single Point Energy	-1010.05442397	Eh
CPCM Dielectric	-0.13042181	Eh
Nuclear Repulsion	1060.86508242	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF111_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497780
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 )

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