/9H2O/9Agua-BF3/water CONF13

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.880459	-1.773738	-0.144204
F	-0.011093	-2.819514	-0.360301
F	0.682728	-1.247348	1.132605
F	2.191271	-2.203626	-0.287174
O	0.631076	-0.734328	-1.199499
H	-0.217843	-0.112516	-1.104043
H	1.439773	-0.120307	-1.387156
H	-2.654356	1.858468	1.701888
H	2.385578	3.466188	0.278139
H	-2.282561	-2.352004	-0.825738
O	2.574717	0.820528	-1.609569
H	2.378511	1.553972	-0.977941
O	-1.320959	0.797519	-1.084619
H	-0.967821	1.649630	-1.443377
H	3.361539	0.384772	-1.269400
H	-1.565139	0.990433	-0.149666
O	1.762590	2.777068	0.026248
H	1.368381	2.432603	0.869193
O	-1.920758	1.264662	1.519090
H	-2.215849	0.360995	1.791268
O	-3.046830	-1.789290	-0.665140
H	-2.784625	-0.934433	-1.028892
O	-0.178198	3.092452	-1.907037
H	0.511957	3.098459	-1.212745
H	0.298871	2.857472	-2.712219
O	-2.620224	-1.266050	2.009710
H	-2.810811	-1.502133	1.073544
H	-1.764844	-1.673883	2.185909
O	0.653760	1.825996	2.258783
H	-0.289761	1.673945	2.040183
H	1.015092	0.940373	2.353896

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	1.391118
B1	O5	1.502069
B1	F4	1.386893
B1	F3	1.395143
O5	H7	1.032583
O5	H6	1.056610
H8	O19	0.961346
H9	O17	0.962522
H10	O21	0.962573
O11	H15	0.961607
O11	H12	0.987619
O13	H16	0.985382
O13	H14	0.989700
O17	H18	0.992277
O19	H20	0.988824
O21	H22	0.965322
O23	H24	0.978975
O23	H25	0.964950
O26	H28	0.963872
O26	H27	0.984106
O29	H31	0.961216
O29	H30	0.980376

Solvation input


CPCM Dielectric	-0.07897985Eh
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	-1010.60529547	Eh
Nuclear Repulsion	1084.98369458	Eh
Electronic Energy	-2095.58899005	Eh
One Electron Energy	-3561.91934463	Eh
Two Electron Energy	1466.33035458	Eh
Potential Energy	-2014.93077247	Eh
Kinetic Energy	1004.32547699	Eh
Virial Ratio	2.00625277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.08051	9.11401	1.03350
y	21.80207	-18.38375	3.41832
z	-0.02669	0.14137	0.11468
μ [Debye]			9.08179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60529547	Eh
Dispersion correction	-0.01344188	Eh
Final Single Point Energy	-1010.5137766	Eh
CPCM Dielectric	-0.07897985	Eh
Nuclear Repulsion	1084.98369458	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.876226	-1.776127	-0.142108
F	-0.016780	-2.823105	-0.354814
F	0.680806	-1.246090	1.134382
F	2.186274	-2.211395	-0.283702
O	0.631296	-0.735380	-1.195691
H	-0.218698	-0.114585	-1.105079
H	1.441106	-0.122540	-1.380047
H	-2.650033	1.857541	1.698609
H	2.382777	3.469974	0.275744
H	-2.275342	-2.349838	-0.827357
O	2.575324	0.820369	-1.607078
H	2.378480	1.557207	-0.979151
O	-1.320884	0.798054	-1.085014
H	-0.967989	1.650831	-1.444689
H	3.365249	0.388302	-1.264366
H	-1.561101	0.992192	-0.149105
O	1.761627	2.778763	0.025092
H	1.366724	2.436927	0.868509
O	-1.915949	1.261184	1.519530
H	-2.215777	0.357069	1.789534
O	-3.041193	-1.788722	-0.665750
H	-2.778287	-0.933037	-1.025884
O	-0.182758	3.096693	-1.904912
H	0.511223	3.102405	-1.214307
H	0.289651	2.862437	-2.710911
O	-2.624809	-1.266226	2.009073
H	-2.815908	-1.498410	1.074083
H	-1.771456	-1.676706	2.184176
O	0.657876	1.822485	2.254323
H	-0.285880	1.670024	2.037925
H	1.022828	0.936077	2.340727

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	1.392432
B1	O5	1.501060
B1	F4	1.387708
B1	F3	1.395906
O5	H7	1.032159
O5	H6	1.056450
H8	O19	0.962596
H9	O17	0.962510
H10	O21	0.963066
O11	H15	0.963387
O11	H12	0.987912
O13	H16	0.985555
O13	H14	0.990520
O17	H18	0.992045
O19	H20	0.990062
O21	H22	0.964890
O23	H24	0.979070
O23	H25	0.963162
O26	H28	0.962999
O26	H27	0.982158
O29	H31	0.962484
O29	H30	0.980177

Solvation input


CPCM Dielectric	-0.07901278Eh
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	-1010.60552471	Eh
Nuclear Repulsion	1085.11998246	Eh
Electronic Energy	-2095.72550717	Eh
One Electron Energy	-3562.18460910	Eh
Two Electron Energy	1466.45910193	Eh
Potential Energy	-2014.92414410	Eh
Kinetic Energy	1004.31861939	Eh
Virial Ratio	2.00625987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.04376	9.08116	1.03740
y	21.83940	-18.40404	3.43536
z	-0.06569	0.16138	0.09569
μ [Debye]			9.12469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60552471	Eh
Dispersion correction	-0.0134496	Eh
Final Single Point Energy	-1010.51390358	Eh
CPCM Dielectric	-0.07901278	Eh
Nuclear Repulsion	1085.11998246	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.870292	-1.779351	-0.137800
F	-0.027353	-2.824589	-0.349569
F	0.677909	-1.247716	1.139640
F	2.177953	-2.224648	-0.279427
O	0.632210	-0.736300	-1.188272
H	-0.217245	-0.114627	-1.102333
H	1.443725	-0.125890	-1.370201
H	-2.641899	1.854097	1.694850
H	2.378408	3.477985	0.270437
H	-2.263629	-2.345214	-0.825555
O	2.577266	0.820307	-1.600779
H	2.378130	1.559199	-0.975510
O	-1.320755	0.797836	-1.087371
H	-0.970188	1.653842	-1.443814
H	3.369792	0.392924	-1.254980
H	-1.560368	0.989608	-0.150447
O	1.758761	2.785598	0.019389
H	1.369352	2.438113	0.863270
O	-1.907929	1.255701	1.517851
H	-2.210892	0.351432	1.788752
O	-3.032462	-1.785641	-0.670123
H	-2.765331	-0.929521	-1.025633
O	-0.192932	3.103592	-1.902851
H	0.501824	3.109830	-1.212880
H	0.278679	2.871686	-2.708575
O	-2.634850	-1.263500	2.006866
H	-2.821312	-1.498243	1.073268
H	-1.785598	-1.678246	2.188889
O	0.666545	1.815796	2.243545
H	-0.277866	1.663511	2.029952
H	1.034375	0.928813	2.321166

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	1.393964
B1	O5	1.499376
B1	F4	1.388641
B1	F3	1.396961
O5	H7	1.031627
O5	H6	1.056142
H8	O19	0.963389
H9	O17	0.962490
H10	O21	0.963527
O11	H15	0.964536
O11	H12	0.988220
O13	H16	0.985909
O13	H14	0.991310
O17	H18	0.992230
O19	H20	0.991401
O21	H22	0.964722
O23	H24	0.979176
O23	H25	0.961971
O26	H28	0.962484
O26	H27	0.980550
O29	H31	0.963360
O29	H30	0.980166

Solvation input


CPCM Dielectric	-0.07907312Eh
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	-1010.60581145	Eh
Nuclear Repulsion	1085.42480734	Eh
Electronic Energy	-2096.03061879	Eh
One Electron Energy	-3562.77031359	Eh
Two Electron Energy	1466.73969480	Eh
Potential Energy	-2014.91781162	Eh
Kinetic Energy	1004.31200017	Eh
Virial Ratio	2.00626679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.97628	9.03208	1.05580
y	21.88338	-18.43901	3.44437
z	-0.09820	0.20533	0.10714
μ [Debye]			9.16102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60581145	Eh
Dispersion correction	-0.01346554	Eh
Final Single Point Energy	-1010.51399687	Eh
CPCM Dielectric	-0.07907312	Eh
Nuclear Repulsion	1085.42480734	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.862483	-1.783798	-0.129679
F	-0.042103	-2.824679	-0.342502
F	0.672536	-1.252078	1.149071
F	2.166706	-2.241439	-0.271006
O	0.633140	-0.738601	-1.177066
H	-0.216863	-0.116830	-1.099129
H	1.445804	-0.130038	-1.357067
H	-2.627521	1.850370	1.689802
H	2.372943	3.490677	0.260962
H	-2.245887	-2.337809	-0.824684
O	2.580935	0.817707	-1.588654
H	2.378682	1.563923	-0.972378
O	-1.320135	0.796753	-1.088116
H	-0.972082	1.653586	-1.446412
H	3.374450	0.397686	-1.235438
H	-1.553282	0.990133	-0.149363
O	1.755947	2.795709	0.010445
H	1.367491	2.447282	0.855032
O	-1.896502	1.246683	1.517573
H	-2.210146	0.343482	1.784437
O	-3.018216	-1.780606	-0.676490
H	-2.747682	-0.923755	-1.028140
O	-0.209572	3.112847	-1.896581
H	0.491332	3.120051	-1.212697
H	0.256491	2.888088	-2.707474
O	-2.648013	-1.260940	2.007033
H	-2.832549	-1.492934	1.072865
H	-1.803031	-1.682813	2.192204
O	0.681189	1.802279	2.226994
H	-0.264586	1.650203	2.018323
H	1.052633	0.915271	2.289902

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	1.395350
B1	O5	1.497349
B1	F4	1.389391
B1	F3	1.397858
O5	H7	1.031102
O5	H6	1.056020
H8	O19	0.963582
H9	O17	0.962509
H10	O21	0.963809
O11	H15	0.964803
O11	H12	0.988707
O13	H16	0.986413
O13	H14	0.991806
O17	H18	0.992787
O19	H20	0.992654
O21	H22	0.964904
O23	H24	0.979293
O23	H25	0.961914
O26	H28	0.962424
O26	H27	0.980074
O29	H31	0.963697
O29	H30	0.980388

Solvation input


CPCM Dielectric	-0.07903665Eh
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	-1010.60623423	Eh
Nuclear Repulsion	1086.04805080	Eh
Electronic Energy	-2096.65428502	Eh
One Electron Energy	-3563.99825340	Eh
Two Electron Energy	1467.34396838	Eh
Potential Energy	-2014.91257457	Eh
Kinetic Energy	1004.30634034	Eh
Virial Ratio	2.00627288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.89027	8.96148	1.07121
y	21.95833	-18.47913	3.47919
z	-0.18375	0.27209	0.08834
μ [Debye]			9.25581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60623423	Eh
Dispersion correction	-0.01349048	Eh
Final Single Point Energy	-1010.51410033	Eh
CPCM Dielectric	-0.07903665	Eh
Nuclear Repulsion	1086.0480508	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.838480	-1.798714	-0.101832
F	-0.093692	-2.819167	-0.319163
F	0.659041	-1.269293	1.181487
F	2.129517	-2.298750	-0.242158
O	0.640401	-0.744630	-1.139727
H	-0.209449	-0.119416	-1.086000
H	1.458611	-0.143208	-1.310471
H	-2.580083	1.840430	1.673951
H	2.350945	3.534711	0.229353
H	-2.194388	-2.314162	-0.816563
O	2.594808	0.809505	-1.548941
H	2.377488	1.584427	-0.969768
O	-1.315477	0.791274	-1.088993
H	-0.981378	1.654739	-1.447785
H	3.388729	0.416211	-1.164225
H	-1.535805	0.982235	-0.144979
O	1.742772	2.831685	-0.021036
H	1.371457	2.463905	0.825836
O	-1.859179	1.220164	1.516384
H	-2.203178	0.321791	1.775259
O	-2.978803	-1.762632	-0.705234
H	-2.688640	-0.902106	-1.035360
O	-0.265813	3.140502	-1.878157
H	0.455904	3.151240	-1.215011
H	0.181956	2.944267	-2.708108
O	-2.693868	-1.250016	1.999850
H	-2.859076	-1.481303	1.062005
H	-1.868767	-1.701269	2.212497
O	0.730188	1.757104	2.174784
H	-0.220806	1.607408	1.984801
H	1.112626	0.869564	2.179116

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	1.399107
B1	O5	1.492499
B1	F4	1.391583
B1	F3	1.399783
O5	H7	1.029723
O5	H6	1.056420
H8	O19	0.963981
H9	O17	0.962712
H10	O21	0.965343
O11	H15	0.965918
O11	H12	0.991551
O13	H16	0.988015
O13	H14	0.992938
O17	H18	0.995153
O19	H20	0.996206
O21	H22	0.966273
O23	H24	0.980180
O23	H25	0.963236
O26	H28	0.964178
O26	H27	0.979970
O29	H31	0.966439
O29	H30	0.981271

Solvation input


CPCM Dielectric	-0.07938244Eh
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	-1010.60743191	Eh
Nuclear Repulsion	1087.87732206	Eh
Electronic Energy	-2098.48475397	Eh
One Electron Energy	-3567.59025463	Eh
Two Electron Energy	1469.10550066	Eh
Potential Energy	-2014.87574273	Eh
Kinetic Energy	1004.26831081	Eh
Virial Ratio	2.00631218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.60261	8.74515	1.14253
y	22.19172	-18.60924	3.58249
z	-0.44667	0.51228	0.06561
μ [Debye]			9.55928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60743191	Eh
Dispersion correction	-0.01357104	Eh
Final Single Point Energy	-1010.51418276	Eh
CPCM Dielectric	-0.07938244	Eh
Nuclear Repulsion	1087.87732206	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.844591	-1.796391	-0.105109
F	-0.084213	-2.817165	-0.324029
F	0.663411	-1.270254	1.177978
F	2.137176	-2.286811	-0.246206
O	0.641378	-0.742766	-1.145157
H	-0.208278	-0.117663	-1.086160
H	1.458564	-0.139134	-1.317072
H	-2.587112	1.843338	1.679697
H	2.353197	3.528544	0.231888
H	-2.206431	-2.317581	-0.817854
O	2.593662	0.811246	-1.553211
H	2.376934	1.579319	-0.968022
O	-1.313721	0.791087	-1.086464
H	-0.980067	1.653555	-1.446064
H	3.384261	0.411973	-1.171963
H	-1.539080	0.981677	-0.144068
O	1.743020	2.827583	-0.019012
H	1.371918	2.459587	0.827087
O	-1.865893	1.225928	1.517468
H	-2.202338	0.327874	1.779806
O	-2.987664	-1.764562	-0.701774
H	-2.702737	-0.905357	-1.038015
O	-0.258339	3.134077	-1.883077
H	0.458677	3.144169	-1.215704
H	0.193591	2.936793	-2.710085
O	-2.686843	-1.251921	1.998803
H	-2.854530	-1.483007	1.060561
H	-1.859768	-1.699490	2.207457
O	0.724712	1.762498	2.181907
H	-0.225907	1.613166	1.991152
H	1.102358	0.876170	2.197045

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	1.397348
B1	O5	1.494363
B1	F4	1.389675
B1	F3	1.398556
O5	H7	1.030398
O5	H6	1.056480
H8	O19	0.963156
H9	O17	0.962607
H10	O21	0.964173
O11	H15	0.964270
O11	H12	0.989623
O13	H16	0.987533
O13	H14	0.992214
O17	H18	0.994495
O19	H20	0.994242
O21	H22	0.965647
O23	H24	0.979592
O23	H25	0.962862
O26	H28	0.963280
O26	H27	0.980723
O29	H31	0.963547
O29	H30	0.981002

Solvation input


CPCM Dielectric	-0.07920869Eh
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	-1010.60729018	Eh
Nuclear Repulsion	1087.72867013	Eh
Electronic Energy	-2098.33596030	Eh
One Electron Energy	-3567.30414644	Eh
Two Electron Energy	1468.96818614	Eh
Potential Energy	-2014.91080355	Eh
Kinetic Energy	1004.30351337	Eh
Virial Ratio	2.00627676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.67077	8.79557	1.12481
y	22.14816	-18.58444	3.56371
z	-0.40397	0.48102	0.07705
μ [Debye]			9.50074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60729018	Eh
Dispersion correction	-0.01355805	Eh
Final Single Point Energy	-1010.51428423	Eh
CPCM Dielectric	-0.07920869	Eh
Nuclear Repulsion	1087.72867013	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.842476	-1.803326	-0.090106
F	-0.102145	-2.806461	-0.315716
F	0.667423	-1.286947	1.196072
F	2.127385	-2.305084	-0.233741
O	0.651168	-0.742768	-1.127937
H	-0.197697	-0.114705	-1.073756
H	1.470560	-0.139348	-1.295408
H	-2.564473	1.846410	1.682881
H	2.338372	3.549410	0.211251
H	-2.198956	-2.307333	-0.812518
O	2.604230	0.807375	-1.530264
H	2.374126	1.586849	-0.967225
O	-1.304247	0.785050	-1.078041
H	-0.983720	1.649601	-1.442680
H	3.385996	0.417893	-1.125438
H	-1.530854	0.974455	-0.135554
O	1.730639	2.846448	-0.039826
H	1.374012	2.464057	0.806395
O	-1.851757	1.220342	1.522697
H	-2.197797	0.327369	1.783206
O	-2.982374	-1.754426	-0.719171
H	-2.691765	-0.895177	-1.050067
O	-0.286368	3.138572	-1.881876
H	0.436983	3.150225	-1.221907
H	0.159656	2.964885	-2.718078
O	-2.707572	-1.249111	1.986889
H	-2.865319	-1.478850	1.044922
H	-1.893082	-1.712885	2.208978
O	0.752682	1.737828	2.161532
H	-0.201306	1.593493	1.984019
H	1.128213	0.852676	2.142288

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	1.396241
B1	F4	1.386861
B1	F3	1.396977
B1	O5	1.496153
O5	H7	1.031293
O5	H6	1.057341
H8	O19	0.962073
H9	O17	0.962567
H10	O21	0.963412
O11	H15	0.962673
O11	H12	0.988706
O13	H16	0.987677
O13	H14	0.991538
O17	H18	0.994734
O19	H20	0.992476
O21	H22	0.965533
O23	H24	0.979251
O23	H25	0.963503
O26	H28	0.963226
O26	H27	0.982327
O29	H31	0.961711
O29	H30	0.981039

Solvation input


CPCM Dielectric	-0.07945104Eh
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	-1010.60770252	Eh
Nuclear Repulsion	1088.48878532	Eh
Electronic Energy	-2099.09648784	Eh
One Electron Energy	-3568.79332930	Eh
Two Electron Energy	1469.69684146	Eh
Potential Energy	-2014.93257519	Eh
Kinetic Energy	1004.32487267	Eh
Virial Ratio	2.00625577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62577	8.76674	1.14097
y	22.24172	-18.62368	3.61804
z	-0.52359	0.59597	0.07238
μ [Debye]			9.64453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60770252	Eh
Dispersion correction	-0.01358623	Eh
Final Single Point Energy	-1010.51439618	Eh
CPCM Dielectric	-0.07945104	Eh
Nuclear Repulsion	1088.48878532	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.841274	-1.807418	-0.079576
F	-0.114287	-2.799916	-0.305247
F	0.671873	-1.292163	1.207477
F	2.121212	-2.319374	-0.225158
O	0.657438	-0.743023	-1.116322
H	-0.191315	-0.113206	-1.064645
H	1.478737	-0.140275	-1.280868
H	-2.548484	1.849887	1.689783
H	2.327060	3.562793	0.196513
H	-2.197065	-2.301047	-0.812826
O	2.612786	0.804371	-1.513531
H	2.373380	1.594586	-0.968158
O	-1.298584	0.781381	-1.071744
H	-0.986529	1.647492	-1.440364
H	3.389009	0.422644	-1.089140
H	-1.525890	0.971052	-0.129275
O	1.718796	2.859914	-0.053547
H	1.375417	2.467572	0.793447
O	-1.841752	1.217063	1.528724
H	-2.196193	0.326442	1.784825
O	-2.981233	-1.747539	-0.730751
H	-2.685949	-0.887785	-1.057145
O	-0.305345	3.141276	-1.885872
H	0.418658	3.157466	-1.226605
H	0.140499	2.976785	-2.723154
O	-2.720102	-1.250864	1.977966
H	-2.875145	-1.474381	1.034074
H	-1.911071	-1.722251	2.202016
O	0.773223	1.719834	2.150220
H	-0.182856	1.582264	1.980312
H	1.146901	0.832954	2.100398

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	1.396093
B1	F4	1.386194
B1	F3	1.396671
B1	O5	1.497189
O5	H7	1.031946
O5	H6	1.058169
H8	O19	0.962225
H9	O17	0.962577
H10	O21	0.963342
O11	H15	0.963507
O11	H12	0.989539
O13	H16	0.987872
O13	H14	0.991669
O17	H18	0.994606
O19	H20	0.992180
O21	H22	0.965869
O23	H24	0.979324
O23	H25	0.962744
O26	H28	0.962775
O26	H27	0.982309
O29	H31	0.963677
O29	H30	0.980755

Solvation input


CPCM Dielectric	-0.07976819Eh
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	-1010.60793697	Eh
Nuclear Repulsion	1088.75406063	Eh
Electronic Energy	-2099.36199759	Eh
One Electron Energy	-3569.29678994	Eh
Two Electron Energy	1469.93479234	Eh
Potential Energy	-2014.92423431	Eh
Kinetic Energy	1004.31629734	Eh
Virial Ratio	2.00626460

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59850	8.75026	1.15176
y	22.30129	-18.64084	3.66045
z	-0.62043	0.67482	0.05439
μ [Debye]			9.75481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60793697	Eh
Dispersion correction	-0.01360347	Eh
Final Single Point Energy	-1010.51443047	Eh
CPCM Dielectric	-0.07976819	Eh
Nuclear Repulsion	1088.75406063	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.840906	-1.809770	-0.070969
F	-0.123983	-2.794250	-0.292242
F	0.678998	-1.290539	1.215822
F	2.116350	-2.333059	-0.218825
O	0.662809	-0.743472	-1.107614
H	-0.186890	-0.113155	-1.057626
H	1.485822	-0.141200	-1.268354
H	-2.535633	1.853404	1.699608
H	2.316257	3.574687	0.183565
H	-2.200709	-2.295360	-0.816983
O	2.619464	0.803257	-1.497862
H	2.373778	1.599001	-0.963828
O	-1.294882	0.777131	-1.064505
H	-0.988675	1.642712	-1.439901
H	3.392021	0.427865	-1.060034
H	-1.518629	0.970655	-0.121774
O	1.707656	2.871510	-0.065222
H	1.375397	2.472564	0.782023
O	-1.833226	1.215420	1.537177
H	-2.195333	0.326045	1.786605
O	-2.984820	-1.739932	-0.743751
H	-2.681166	-0.878848	-1.061032
O	-0.321404	3.140669	-1.891171
H	0.406360	3.163729	-1.235340
H	0.121616	2.982443	-2.730878
O	-2.729619	-1.254117	1.966691
H	-2.882167	-1.472595	1.021820
H	-1.924755	-1.732180	2.192593
O	0.792038	1.704702	2.139938
H	-0.165998	1.571164	1.980430
H	1.162854	0.818072	2.073470

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	1.396128
B1	F4	1.386524
B1	F3	1.397013
B1	O5	1.497779
O5	H7	1.032434
O5	H6	1.059144
H8	O19	0.962696
H9	O17	0.962678
H10	O21	0.963687
O11	H15	0.964083
O11	H12	0.989324
O13	H16	0.988057
O13	H14	0.991925
O17	H18	0.993669
O19	H20	0.992131
O21	H22	0.966612
O23	H24	0.979942
O23	H25	0.962502
O26	H28	0.963007
O26	H27	0.981725
O29	H31	0.963346
O29	H30	0.980361

Solvation input


CPCM Dielectric	-0.07999103Eh
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	-1010.60808783	Eh
Nuclear Repulsion	1088.91042912	Eh
Electronic Energy	-2099.51851695	Eh
One Electron Energy	-3569.60096733	Eh
Two Electron Energy	1470.08245038	Eh
Potential Energy	-2014.91720848	Eh
Kinetic Energy	1004.30912065	Eh
Virial Ratio	2.00627194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58101	8.74560	1.16459
y	22.33838	-18.64283	3.69555
z	-0.70012	0.74223	0.04211
μ [Debye]			9.84930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60808783	Eh
Dispersion correction	-0.01361447	Eh
Final Single Point Energy	-1010.51444877	Eh
CPCM Dielectric	-0.07999103	Eh
Nuclear Repulsion	1088.91042912	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF13_orca
B	0.840906	-1.809770	-0.070969
F	-0.123983	-2.794250	-0.292242
F	0.678998	-1.290539	1.215822
F	2.116350	-2.333059	-0.218825
O	0.662809	-0.743472	-1.107614
H	-0.186890	-0.113155	-1.057626
H	1.485822	-0.141200	-1.268354
H	-2.535633	1.853404	1.699608
H	2.316257	3.574687	0.183565
H	-2.200709	-2.295360	-0.816983
O	2.619464	0.803257	-1.497862
H	2.373778	1.599001	-0.963828
O	-1.294882	0.777131	-1.064505
H	-0.988675	1.642712	-1.439901
H	3.392021	0.427865	-1.060034
H	-1.518629	0.970655	-0.121774
O	1.707656	2.871510	-0.065222
H	1.375397	2.472564	0.782023
O	-1.833226	1.215420	1.537177
H	-2.195333	0.326045	1.786605
O	-2.984820	-1.739932	-0.743751
H	-2.681166	-0.878848	-1.061032
O	-0.321404	3.140669	-1.891171
H	0.406360	3.163729	-1.235340
H	0.121616	2.982443	-2.730878
O	-2.729619	-1.254117	1.966691
H	-2.882167	-1.472595	1.021820
H	-1.924755	-1.732180	2.192593
O	0.792038	1.704702	2.139938
H	-0.165998	1.571164	1.980430
H	1.162854	0.818072	2.073470

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	1.396128
B1	F4	1.386524
B1	F3	1.397013
B1	O5	1.497779
O5	H7	1.032434
O5	H6	1.059144
H8	O19	0.962696
H9	O17	0.962678
H10	O21	0.963687
O11	H15	0.964083
O11	H12	0.989324
O13	H16	0.988057
O13	H14	0.991925
O17	H18	0.993669
O19	H20	0.992131
O21	H22	0.966612
O23	H24	0.979942
O23	H25	0.962502
O26	H28	0.963007
O26	H27	0.981725
O29	H31	0.963346
O29	H30	0.980361

Solvation input


CPCM Dielectric	-0.07998993Eh
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	-1010.60807614	Eh
Nuclear Repulsion	1088.91042912	Eh
Electronic Energy	-2099.51850526	Eh
One Electron Energy	-3569.60019282	Eh
Two Electron Energy	1470.08168756	Eh
Potential Energy	-2014.91649351	Eh
Kinetic Energy	1004.30841736	Eh
Virial Ratio	2.00627263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58101	8.74563	1.16462
y	22.33838	-18.64286	3.69552
z	-0.70012	0.74201	0.04189
μ [Debye]			9.84925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60807614	Eh
Dispersion correction	-0.01361447	Eh
Final Single Point Energy	-1010.51443709	Eh
CPCM Dielectric	-0.07998993	Eh
Nuclear Repulsion	1088.91042912	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497944
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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