/8H2O/8h2O-BF3/water CONF43

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF43_orca
B	0.590383	-1.735727	0.482356
F	0.074861	-2.945096	0.943949
F	1.948379	-1.850523	0.211868
F	-0.096311	-1.358210	-0.680276
O	0.401267	-0.712626	1.558794
H	1.165965	-0.042144	1.656363
H	-0.528324	-0.157187	1.545127
H	1.622436	2.032767	-1.079957
H	-2.774194	-1.890139	0.175686
O	-1.683177	0.553595	1.543576
H	-1.586465	1.283505	0.873396
O	2.274732	0.997899	1.781547
H	2.057525	1.620843	1.046330
H	-2.379785	-0.046702	1.205885
H	3.074574	0.551026	1.495734
O	1.487459	2.552750	-0.251992
H	1.948802	3.387173	-0.386969
O	-3.440171	-1.322697	0.587330
H	-3.710017	-1.809993	1.373712
O	-1.185577	0.927670	-2.600356
H	-1.274065	0.066827	-2.174085
H	-1.798210	0.900026	-3.344888
O	1.681818	1.035256	-2.483089
H	1.890307	0.156519	-2.137241
H	0.731518	0.990165	-2.692553
O	-1.329519	2.490252	-0.240519
H	-1.445170	2.033535	-1.091174
H	-0.365145	2.629910	-0.190241

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	F2	1.393343
B1	F3	1.389423
B1	O5	1.497070
B1	F4	1.402063
O5	H6	1.021679
O5	H7	1.082977
H8	O16	0.986979
H9	O18	0.966937
O10	H11	0.995622
O10	H14	0.979620
O12	H13	0.987817
O12	H15	0.959756
O16	H17	0.962973
O18	H19	0.963676
O20	H22	0.964578
O20	H21	0.964670
O23	H25	0.974155
O23	H24	0.967087
O26	H28	0.975730
O26	H27	0.972409

Solvation input


CPCM Dielectric	-0.08128256Eh
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	-934.30962519	Eh
Nuclear Repulsion	936.01297456	Eh
Electronic Energy	-1870.32259975	Eh
One Electron Energy	-3160.29796226	Eh
Two Electron Energy	1289.97536252	Eh
Potential Energy	-1862.82172538	Eh
Kinetic Energy	928.51210020	Eh
Virial Ratio	2.00624389

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01659	5.46443	-0.55217
y	19.16102	-17.84341	1.31762
z	-4.78383	2.53747	-2.24636
μ [Debye]			6.76670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30962519	Eh
Dispersion correction	-0.01134962	Eh
Final Single Point Energy	-934.22914907	Eh
CPCM Dielectric	-0.08128256	Eh
Nuclear Repulsion	936.01297456	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF43_orca
B	0.585851	-1.740150	0.483104
F	0.074088	-2.947361	0.950861
F	1.943121	-1.854871	0.208110
F	-0.104652	-1.369205	-0.678237
O	0.403679	-0.711633	1.554699
H	1.170622	-0.041493	1.645273
H	-0.527842	-0.157833	1.546212
H	1.618696	2.032949	-1.076543
H	-2.789256	-1.895454	0.164442
O	-1.682200	0.556381	1.544175
H	-1.585520	1.286319	0.873419
O	2.275516	1.001193	1.778514
H	2.061614	1.625507	1.043495
H	-2.374468	-0.050350	1.199555
H	3.084152	0.558035	1.499709
O	1.487654	2.556534	-0.249462
H	1.949600	3.389773	-0.389014
O	-3.435099	-1.318617	0.587765
H	-3.707668	-1.808837	1.370864
O	-1.182555	0.920978	-2.593292
H	-1.280347	0.058883	-2.174383
H	-1.784606	0.901285	-3.345305
O	1.673763	1.039168	-2.477690
H	1.888000	0.163977	-2.136217
H	0.723393	0.989487	-2.679544
O	-1.327594	2.492766	-0.242029
H	-1.441167	2.030802	-1.090665
H	-0.362877	2.630401	-0.189621

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	F2	1.392141
B1	F3	1.389591
B1	O5	1.496446
B1	F4	1.401109
O5	H6	1.022493
O5	H7	1.083743
H8	O16	0.987611
H9	O18	0.963876
O10	H11	0.996027
O10	H14	0.982914
O12	H13	0.987813
O12	H15	0.963335
O16	H17	0.962889
O18	H19	0.963252
O20	H22	0.963523
O20	H21	0.963460
O23	H25	0.972839
O23	H24	0.963567
O26	H28	0.975894
O26	H27	0.972879

Solvation input


CPCM Dielectric	-0.08161809Eh
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	-934.30987893	Eh
Nuclear Repulsion	936.29282713	Eh
Electronic Energy	-1870.60270606	Eh
One Electron Energy	-3160.88839756	Eh
Two Electron Energy	1290.28569150	Eh
Potential Energy	-1862.83079151	Eh
Kinetic Energy	928.52091258	Eh
Virial Ratio	2.00623461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.97658	5.42113	-0.55545
y	19.19544	-17.89209	1.30335
z	-4.81328	2.53314	-2.28014
μ [Debye]			6.82333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30987893	Eh
Dispersion correction	-0.01135399	Eh
Final Single Point Energy	-934.22930549	Eh
CPCM Dielectric	-0.08161809	Eh
Nuclear Repulsion	936.29282713	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF43_orca
B	0.579394	-1.746186	0.484519
F	0.067470	-2.947497	0.963291
F	1.935934	-1.865982	0.204491
F	-0.115584	-1.383643	-0.675594
O	0.406859	-0.708055	1.547504
H	1.178000	-0.040686	1.633758
H	-0.523745	-0.152355	1.539965
H	1.613523	2.036966	-1.072824
H	-2.806963	-1.899368	0.144986
O	-1.682498	0.556215	1.544745
H	-1.586793	1.287217	0.874677
O	2.279554	1.002905	1.770818
H	2.067909	1.631330	1.038155
H	-2.367293	-0.058869	1.190741
H	3.097559	0.568001	1.499751
O	1.488561	2.563270	-0.245500
H	1.950245	3.395752	-0.390328
O	-3.427897	-1.310473	0.586516
H	-3.702932	-1.805404	1.365580
O	-1.178398	0.908625	-2.580444
H	-1.291055	0.042977	-2.173477
H	-1.762420	0.902047	-3.346618
O	1.659153	1.046383	-2.467129
H	1.885783	0.174160	-2.131258
H	0.706922	0.988293	-2.657382
O	-1.324314	2.493394	-0.243007
H	-1.433321	2.026473	-1.090037
H	-0.359750	2.633053	-0.187961

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	F2	1.390840
B1	F3	1.390312
B1	O5	1.495801
B1	F4	1.400105
O5	H6	1.023464
O5	H7	1.083920
H8	O16	0.988472
H9	O18	0.962967
O10	H11	0.996250
O10	H14	0.986200
O12	H13	0.988184
O12	H15	0.965272
O16	H17	0.962888
O18	H19	0.963090
O20	H22	0.963404
O20	H21	0.963151
O23	H25	0.972787
O23	H24	0.961740
O26	H28	0.976175
O26	H27	0.973323

Solvation input


CPCM Dielectric	-0.08204115Eh
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	-934.31024006	Eh
Nuclear Repulsion	936.92259065	Eh
Electronic Energy	-1871.23283072	Eh
One Electron Energy	-3162.20916628	Eh
Two Electron Energy	1290.97633556	Eh
Potential Energy	-1862.83599715	Eh
Kinetic Energy	928.52575709	Eh
Virial Ratio	2.00622975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90540	5.35200	-0.55339
y	19.25498	-17.95958	1.29539
z	-4.86817	2.53031	-2.33786
μ [Debye]			6.93770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31024006	Eh
Dispersion correction	-0.01136901	Eh
Final Single Point Energy	-934.2294422	Eh
CPCM Dielectric	-0.08204115	Eh
Nuclear Repulsion	936.92259065	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF43_orca
B	0.572666	-1.751667	0.485624
F	0.059771	-2.946054	0.978525
F	1.927666	-1.879331	0.197414
F	-0.129703	-1.397685	-0.672078
O	0.411926	-0.703340	1.539807
H	1.186154	-0.037887	1.622170
H	-0.520136	-0.150148	1.539918
H	1.608965	2.043744	-1.068482
H	-2.822481	-1.897676	0.121080
O	-1.681808	0.554725	1.541836
H	-1.586766	1.284372	0.870556
O	2.285939	1.003780	1.761283
H	2.073951	1.636675	1.031912
H	-2.361675	-0.066814	1.184168
H	3.109238	0.576735	1.494414
O	1.490188	2.572586	-0.240675
H	1.951612	3.404360	-0.390476
O	-3.420811	-1.300201	0.582666
H	-3.695366	-1.800890	1.358339
O	-1.174605	0.892670	-2.565010
H	-1.305323	0.022605	-2.171918
H	-1.736128	0.901253	-3.348676
O	1.640042	1.055672	-2.453689
H	1.887208	0.186339	-2.123682
H	0.684256	0.983276	-2.628260
O	-1.320822	2.494411	-0.244938
H	-1.423362	2.020622	-1.089286
H	-0.356688	2.636283	-0.184958

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	F2	1.390170
B1	F3	1.391182
B1	O5	1.495369
B1	F4	1.399607
O5	H6	1.024227
O5	H7	1.083864
H8	O16	0.989468
H9	O18	0.963347
O10	H11	0.996009
O10	H14	0.988158
O12	H13	0.988674
O12	H15	0.965095
O16	H17	0.962912
O18	H19	0.963192
O20	H22	0.964113
O20	H21	0.963650
O23	H25	0.974291
O23	H24	0.962152
O26	H28	0.976360
O26	H27	0.973609

Solvation input


CPCM Dielectric	-0.08244833Eh
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	-934.31060065	Eh
Nuclear Repulsion	937.74078344	Eh
Electronic Energy	-1872.05138409	Eh
One Electron Energy	-3163.90849680	Eh
Two Electron Energy	1291.85711272	Eh
Potential Energy	-1862.83415280	Eh
Kinetic Energy	928.52355215	Eh
Virial Ratio	2.00623253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82042	5.27398	-0.54643
y	19.30957	-18.02708	1.28248
z	-4.91776	2.52717	-2.39059
μ [Debye]			7.03405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31060065	Eh
Dispersion correction	-0.01139174	Eh
Final Single Point Energy	-934.22954133	Eh
CPCM Dielectric	-0.08244833	Eh
Nuclear Repulsion	937.74078344	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF43_orca
B	0.567606	-1.755028	0.486886
F	0.049814	-2.942683	0.991100
F	1.921037	-1.892799	0.193911
F	-0.138788	-1.405973	-0.669967
O	0.416347	-0.698189	1.533355
H	1.193516	-0.035533	1.614127
H	-0.514896	-0.144826	1.534196
H	1.605074	2.052095	-1.065443
H	-2.828144	-1.888467	0.102704
O	-1.681902	0.550336	1.539574
H	-1.587048	1.285244	0.874604
O	2.293102	1.002816	1.752529
H	2.079009	1.640264	1.027222
H	-2.358416	-0.071604	1.175661
H	3.116542	0.580019	1.484143
O	1.492166	2.581422	-0.236165
H	1.953578	3.412745	-0.388470
O	-3.419309	-1.294268	0.575716
H	-3.687408	-1.799637	1.350763
O	-1.172666	0.878160	-2.553459
H	-1.316704	0.005846	-2.169710
H	-1.716782	0.896573	-3.349001
O	1.623599	1.062498	-2.441253
H	1.889426	0.196068	-2.115084
H	0.664726	0.976754	-2.602670
O	-1.318580	2.492890	-0.246433
H	-1.415602	2.013893	-1.088508
H	-0.355379	2.639669	-0.183085

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	F2	1.390275
B1	F3	1.391614
B1	O5	1.494953
B1	F4	1.399693
O5	H6	1.024514
O5	H7	1.083247
H8	O16	0.990271
H9	O18	0.962439
O10	H11	0.995627
O10	H14	0.988389
O12	H13	0.989063
O12	H15	0.963764
O16	H17	0.962910
O18	H19	0.963313
O20	H22	0.963996
O20	H21	0.963816
O23	H25	0.976138
O23	H24	0.963198
O26	H28	0.976378
O26	H27	0.973623

Solvation input


CPCM Dielectric	-0.08264594Eh
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	-934.31084541	Eh
Nuclear Repulsion	938.44317885	Eh
Electronic Energy	-1872.75402426	Eh
One Electron Energy	-3165.32847217	Eh
Two Electron Energy	1292.57444791	Eh
Potential Energy	-1862.83594166	Eh
Kinetic Energy	928.52509625	Eh
Virial Ratio	2.00623112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.74071	5.21694	-0.52377
y	19.35997	-18.06691	1.29306
z	-4.95724	2.53218	-2.42505
μ [Debye]			7.11123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31084541	Eh
Dispersion correction	-0.01141453	Eh
Final Single Point Energy	-934.22959524	Eh
CPCM Dielectric	-0.08264594	Eh
Nuclear Repulsion	938.44317885	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF43_orca
B	0.564568	-1.755667	0.487959
F	0.041784	-2.938541	0.999309
F	1.916365	-1.901862	0.192199
F	-0.144042	-1.408435	-0.668596
O	0.419811	-0.694404	1.530061
H	1.198237	-0.033073	1.609759
H	-0.512063	-0.142969	1.533742
H	1.602925	2.058985	-1.062645
H	-2.828985	-1.877918	0.085620
O	-1.679849	0.549466	1.537470
H	-1.586023	1.281584	0.870247
O	2.299487	1.001108	1.745366
H	2.083077	1.642130	1.023684
H	-2.357700	-0.072161	1.178749
H	3.120552	0.579047	1.472285
O	1.493720	2.588912	-0.232725
H	1.956213	3.419452	-0.385929
O	-3.418465	-1.290076	0.569262
H	-3.680350	-1.803190	1.341590
O	-1.173240	0.866992	-2.545822
H	-1.324588	-0.005902	-2.167081
H	-1.704854	0.889243	-3.348921
O	1.612660	1.064790	-2.430761
H	1.887020	0.200636	-2.105370
H	0.652633	0.972941	-2.586225
O	-1.317985	2.493395	-0.247449
H	-1.411316	2.010174	-1.087390
H	-0.355678	2.643525	-0.181434

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	F2	1.390674
B1	F3	1.391475
B1	O5	1.494393
B1	F4	1.400113
O5	H6	1.024528
O5	H7	1.082813
H8	O16	0.990715
H9	O18	0.962785
O10	H11	0.994981
O10	H14	0.987210
O12	H13	0.989226
O12	H15	0.962734
O16	H17	0.962896
O18	H19	0.963515
O20	H22	0.963367
O20	H21	0.963481
O23	H25	0.976861
O23	H24	0.963283
O26	H28	0.976182
O26	H27	0.973506

Solvation input


CPCM Dielectric	-0.08271003Eh
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	-934.31096612	Eh
Nuclear Repulsion	938.99973262	Eh
Electronic Energy	-1873.31069874	Eh
One Electron Energy	-3166.43671345	Eh
Two Electron Energy	1293.12601471	Eh
Potential Energy	-1862.84149644	Eh
Kinetic Energy	928.53053032	Eh
Virial Ratio	2.00622536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68868	5.18176	-0.50693
y	19.37446	-18.08020	1.29426
z	-4.98498	2.53987	-2.44512
μ [Debye]			7.14904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31096612	Eh
Dispersion correction	-0.01143289	Eh
Final Single Point Energy	-934.22962041	Eh
CPCM Dielectric	-0.08271003	Eh
Nuclear Repulsion	938.99973262	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF43_orca
B	0.561460	-1.755258	0.489711
F	0.031180	-2.932653	1.007263
F	1.911224	-1.911895	0.192557
F	-0.147286	-1.408787	-0.667721
O	0.423563	-0.689859	1.527358
H	1.203545	-0.029992	1.604706
H	-0.509002	-0.140160	1.533399
H	1.600926	2.065823	-1.058015
H	-2.825450	-1.863527	0.066266
O	-1.677861	0.549099	1.537399
H	-1.583832	1.284823	0.874692
O	2.308007	0.998507	1.736893
H	2.088371	1.644030	1.020093
H	-2.355433	-0.069485	1.176153
H	3.125113	0.575178	1.455259
O	1.495022	2.597751	-0.228628
H	1.960162	3.426620	-0.382899
O	-3.419166	-1.288041	0.560295
H	-3.671579	-1.812565	1.328303
O	-1.177110	0.854366	-2.537538
H	-1.335106	-0.019492	-2.164441
H	-1.692993	0.879231	-3.350689
O	1.602047	1.064756	-2.418399
H	1.882132	0.203226	-2.091833
H	0.641596	0.968409	-2.569712
O	-1.318800	2.493801	-0.248087
H	-1.409191	2.005656	-1.085229
H	-0.357630	2.648498	-0.180535

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	F2	1.391156
B1	F3	1.390934
B1	O5	1.493587
B1	F4	1.400718
O5	H6	1.024587
O5	H7	1.082535
H8	O16	0.990982
H9	O18	0.963196
O10	H11	0.994642
O10	H14	0.986027
O12	H13	0.989314
O12	H15	0.962386
O16	H17	0.962901
O18	H19	0.963677
O20	H22	0.963311
O20	H21	0.963220
O23	H25	0.977059
O23	H24	0.962978
O26	H28	0.975880
O26	H27	0.973274

Solvation input


CPCM Dielectric	-0.08268450Eh
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	-934.31104930	Eh
Nuclear Repulsion	939.51672679	Eh
Electronic Energy	-1873.82777609	Eh
One Electron Energy	-3167.45356398	Eh
Two Electron Energy	1293.62578790	Eh
Potential Energy	-1862.84586857	Eh
Kinetic Energy	928.53481927	Eh
Virial Ratio	2.00622080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62690	5.15210	-0.47479
y	19.38591	-18.08062	1.30529
z	-5.02214	2.55223	-2.46991
μ [Debye]			7.20261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3110493	Eh
Dispersion correction	-0.01145146	Eh
Final Single Point Energy	-934.2296389	Eh
CPCM Dielectric	-0.0826845	Eh
Nuclear Repulsion	939.51672679	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF43_orca
B	0.561460	-1.755258	0.489711
F	0.031180	-2.932653	1.007263
F	1.911224	-1.911895	0.192557
F	-0.147286	-1.408787	-0.667721
O	0.423563	-0.689859	1.527358
H	1.203545	-0.029992	1.604706
H	-0.509002	-0.140160	1.533399
H	1.600926	2.065823	-1.058015
H	-2.825450	-1.863527	0.066266
O	-1.677861	0.549099	1.537399
H	-1.583832	1.284823	0.874692
O	2.308007	0.998507	1.736893
H	2.088371	1.644030	1.020093
H	-2.355433	-0.069485	1.176153
H	3.125113	0.575178	1.455259
O	1.495022	2.597751	-0.228628
H	1.960162	3.426620	-0.382899
O	-3.419166	-1.288041	0.560295
H	-3.671579	-1.812565	1.328303
O	-1.177110	0.854366	-2.537538
H	-1.335106	-0.019492	-2.164441
H	-1.692993	0.879231	-3.350689
O	1.602047	1.064756	-2.418399
H	1.882132	0.203226	-2.091833
H	0.641596	0.968409	-2.569712
O	-1.318800	2.493801	-0.248087
H	-1.409191	2.005656	-1.085229
H	-0.357630	2.648498	-0.180535

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	F2	1.391156
B1	F3	1.390934
B1	O5	1.493587
B1	F4	1.400718
O5	H6	1.024587
O5	H7	1.082535
H8	O16	0.990982
H9	O18	0.963196
O10	H11	0.994642
O10	H14	0.986027
O12	H13	0.989314
O12	H15	0.962386
O16	H17	0.962901
O18	H19	0.963677
O20	H22	0.963311
O20	H21	0.963220
O23	H25	0.977059
O23	H24	0.962978
O26	H28	0.975880
O26	H27	0.973274

Solvation input


CPCM Dielectric	-0.08268533Eh
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	-934.31107769	Eh
Nuclear Repulsion	939.51672679	Eh
Electronic Energy	-1873.82780448	Eh
One Electron Energy	-3167.45531230	Eh
Two Electron Energy	1293.62750783	Eh
Potential Energy	-1862.84772117	Eh
Kinetic Energy	928.53664348	Eh
Virial Ratio	2.00621885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62690	5.15190	-0.47500
y	19.38591	-18.08068	1.30524
z	-5.02214	2.55215	-2.47000
μ [Debye]			7.20282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31107769	Eh
Dispersion correction	-0.01145146	Eh
Final Single Point Energy	-934.22966728	Eh
CPCM Dielectric	-0.08268533	Eh
Nuclear Repulsion	939.51672679	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495923
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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