/9H2O/9Agua-BF3/water CONF223

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.339789	-1.449438	1.160749
F	-0.055559	-1.273627	2.512724
F	0.750709	-2.025727	0.512163
F	-1.467067	-2.244225	0.993689
O	-0.655483	-0.101049	0.584558
H	-0.879966	-0.112465	-0.433965
H	0.065000	0.639277	0.727034
H	2.262200	1.001735	-0.215304
H	0.551735	2.540379	0.629305
H	1.448260	-1.340666	-2.811194
O	-0.395979	3.767430	0.068280
H	-1.027991	3.314886	-0.535852
O	-1.131899	-0.098047	-1.865198
H	-0.226142	-0.199262	-2.270348
H	0.159325	4.297865	-0.510484
H	-1.626372	-0.930265	-2.057878
O	1.042463	1.705490	0.865453
H	1.266931	1.722543	1.826346
O	2.873267	0.524364	-0.811602
H	3.090052	-0.281962	-0.333961
O	1.311455	-0.388160	-2.820012
H	1.890847	-0.048202	-2.096195
O	-2.396903	-2.481609	-2.154295
H	-3.344331	-2.328548	-2.080483
H	-2.150071	-2.834629	-1.292548
O	-2.136586	2.501739	-1.602063
H	-2.938997	2.381989	-1.085293
H	-1.808349	1.597073	-1.758151
O	1.576359	1.344595	3.485430
H	2.510612	1.118624	3.545093
H	1.127962	0.492995	3.526143

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	1.392671
B1	F4	1.389371
B1	O5	1.499937
B1	F3	1.393542
O5	H6	1.043030
O5	H7	1.042822
H8	O19	0.978191
H9	O17	0.996805
H10	O21	0.962321
O11	H12	0.984485
O11	H15	0.961609
O13	H16	0.987024
O13	H14	0.997390
O17	H18	0.986910
O19	H20	0.961924
O21	H22	0.987511
O23	H24	0.962546
O23	H25	0.963409
O26	H27	0.961902
O26	H28	0.974948
O29	H30	0.963043
O29	H31	0.963296

Solvation input


CPCM Dielectric	-0.08396546Eh
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	-1010.59911539	Eh
Nuclear Repulsion	1061.12890208	Eh
Electronic Energy	-2071.72801747	Eh
One Electron Energy	-3514.89780910	Eh
Two Electron Energy	1443.16979163	Eh
Potential Energy	-2014.96096669	Eh
Kinetic Energy	1004.36185129	Eh
Virial Ratio	2.00621018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.29332	-2.34150	-0.04818
y	16.76821	-16.46561	0.30261
z	-12.24334	12.00770	-0.23564
μ [Debye]			0.98252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59911539	Eh
Dispersion correction	-0.01260946	Eh
Final Single Point Energy	-1010.51006582	Eh
CPCM Dielectric	-0.08396546	Eh
Nuclear Repulsion	1061.12890208	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.336384	-1.453292	1.159403
F	-0.048985	-1.278328	2.511289
F	0.750994	-2.029837	0.506675
F	-1.465479	-2.248717	0.997324
O	-0.652659	-0.106216	0.583631
H	-0.879248	-0.115009	-0.434842
H	0.065860	0.636074	0.726402
H	2.261709	1.000934	-0.214202
H	0.550558	2.538948	0.626093
H	1.448710	-1.342487	-2.805044
O	-0.395309	3.768116	0.068734
H	-1.029792	3.318729	-0.536152
O	-1.131965	-0.095419	-1.866829
H	-0.226873	-0.203742	-2.272230
H	0.160254	4.298950	-0.510394
H	-1.629472	-0.926603	-2.056416
O	1.041657	1.704973	0.864766
H	1.263885	1.723044	1.825953
O	2.874251	0.523455	-0.809146
H	3.088167	-0.284038	-0.331107
O	1.312584	-0.389632	-2.817214
H	1.889503	-0.048614	-2.092411
O	-2.395549	-2.478326	-2.154882
H	-3.343485	-2.324050	-2.085171
H	-2.153812	-2.836260	-1.293537
O	-2.138175	2.505180	-1.602009
H	-2.939247	2.383947	-1.083105
H	-1.811071	1.600116	-1.758978
O	1.575526	1.349347	3.486957
H	2.510812	1.125459	3.538786
H	1.128728	0.496406	3.529793

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	1.393128
B1	F4	1.390621
B1	O5	1.498718
B1	F3	1.393144
O5	H6	1.043411
O5	H7	1.042903
H8	O19	0.978342
H9	O17	0.996824
H10	O21	0.962606
O11	H12	0.985091
O11	H15	0.962198
O13	H16	0.987078
O13	H14	0.997635
O17	H18	0.986708
O19	H20	0.962458
O21	H22	0.987152
O23	H24	0.962935
O23	H25	0.963571
O26	H27	0.962120
O26	H28	0.975078
O29	H30	0.963105
O29	H31	0.963832

Solvation input


CPCM Dielectric	-0.08416513Eh
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	-1010.59910902	Eh
Nuclear Repulsion	1060.90943219	Eh
Electronic Energy	-2071.50854121	Eh
One Electron Energy	-3514.45635977	Eh
Two Electron Energy	1442.94781855	Eh
Potential Energy	-2014.95023173	Eh
Kinetic Energy	1004.35112271	Eh
Virial Ratio	2.00622092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.25432	-2.32264	-0.06832
y	16.80368	-16.49661	0.30707
z	-12.23692	11.99435	-0.24257
μ [Debye]			1.00971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59910902	Eh
Dispersion correction	-0.01260618	Eh
Final Single Point Energy	-1010.51011177	Eh
CPCM Dielectric	-0.08416513	Eh
Nuclear Repulsion	1060.90943219	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.328030	-1.461986	1.157725
F	-0.037165	-1.286169	2.509470
F	0.756020	-2.039147	0.501197
F	-1.458936	-2.260098	1.003792
O	-0.647117	-0.117904	0.581756
H	-0.876847	-0.122487	-0.436453
H	0.066440	0.628985	0.725372
H	2.260590	0.998707	-0.210654
H	0.545617	2.536763	0.621814
H	1.445675	-1.349006	-2.794347
O	-0.394672	3.769988	0.068764
H	-1.031322	3.324168	-0.537598
O	-1.134628	-0.090991	-1.868342
H	-0.228491	-0.196520	-2.272960
H	0.161998	4.300402	-0.510646
H	-1.626707	-0.925294	-2.059690
O	1.037978	1.703915	0.862332
H	1.260500	1.723864	1.823062
O	2.874000	0.521096	-0.804929
H	3.086509	-0.286660	-0.325673
O	1.312010	-0.395595	-2.810705
H	1.889009	-0.054301	-2.086571
O	-2.396817	-2.472116	-2.159117
H	-3.344561	-2.313706	-2.091773
H	-2.159401	-2.833924	-1.297975
O	-2.142095	2.512284	-1.601265
H	-2.941362	2.389024	-1.079563
H	-1.816238	1.606657	-1.758434
O	1.573890	1.359479	3.487197
H	2.510359	1.138716	3.531970
H	1.129487	0.504987	3.534368

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	1.393818
B1	F4	1.392705
B1	O5	1.496701
B1	F3	1.392590
O5	H6	1.043813
O5	H7	1.042896
H8	O19	0.978543
H9	O17	0.996947
H10	O21	0.962874
O11	H12	0.985776
O11	H15	0.962775
O13	H16	0.987328
O13	H14	0.997966
O17	H18	0.986365
O19	H20	0.962973
O21	H22	0.986803
O23	H24	0.963248
O23	H25	0.963762
O26	H27	0.962390
O26	H28	0.975215
O29	H30	0.963180
O29	H31	0.964301

Solvation input


CPCM Dielectric	-0.08441143Eh
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	-1010.59905520	Eh
Nuclear Repulsion	1060.46339410	Eh
Electronic Energy	-2071.06244930	Eh
One Electron Energy	-3513.55875455	Eh
Two Electron Energy	1442.49630525	Eh
Potential Energy	-2014.94071923	Eh
Kinetic Energy	1004.34166403	Eh
Virial Ratio	2.00623034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18116	-2.26304	-0.08188
y	16.89109	-16.56115	0.32994
z	-12.23373	11.98190	-0.25184
μ [Debye]			1.07536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5990552	Eh
Dispersion correction	-0.01259944	Eh
Final Single Point Energy	-1010.51017184	Eh
CPCM Dielectric	-0.08441143	Eh
Nuclear Repulsion	1060.4633941	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.316437	-1.473494	1.157542
F	-0.023203	-1.293742	2.508669
F	0.766232	-2.053314	0.501857
F	-1.447861	-2.274582	1.010417
O	-0.639069	-0.132509	0.579783
H	-0.872151	-0.131880	-0.437745
H	0.068674	0.619130	0.724343
H	2.258472	0.995411	-0.206240
H	0.540661	2.534802	0.615627
H	1.444270	-1.355105	-2.786325
O	-0.394419	3.771570	0.068213
H	-1.033681	3.328586	-0.537453
O	-1.135984	-0.085691	-1.868047
H	-0.231234	-0.201721	-2.273165
H	0.162027	4.301004	-0.512072
H	-1.635801	-0.915778	-2.059945
O	1.032391	1.702276	0.859785
H	1.253711	1.726495	1.820453
O	2.873191	0.516904	-0.798723
H	3.083872	-0.290193	-0.317909
O	1.311319	-0.401716	-2.804982
H	1.887104	-0.059787	-2.079978
O	-2.399166	-2.461754	-2.167695
H	-3.346930	-2.303166	-2.103346
H	-2.165336	-2.826876	-1.307006
O	-2.146163	2.521267	-1.599956
H	-2.944219	2.395181	-1.076932
H	-1.818345	1.616351	-1.756724
O	1.572805	1.373008	3.485827
H	2.509921	1.154805	3.527014
H	1.131047	0.517671	3.536821

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	1.394217
B1	O5	1.495372
B1	F4	1.394098
B1	F3	1.392223
O5	H6	1.043883
O5	H7	1.042477
H8	O19	0.978716
H9	O17	0.997252
H10	O21	0.962795
O11	H12	0.985760
O11	H15	0.962633
O13	H16	0.987768
O13	H14	0.998076
O17	H18	0.986130
O19	H20	0.962795
O21	H22	0.986952
O23	H24	0.963093
O23	H25	0.963730
O26	H27	0.962468
O26	H28	0.975148
O29	H30	0.963066
O29	H31	0.964029

Solvation input


CPCM Dielectric	-0.08472248Eh
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	-1010.59894479	Eh
Nuclear Repulsion	1059.93611230	Eh
Electronic Energy	-2070.53505709	Eh
One Electron Energy	-3512.49887163	Eh
Two Electron Energy	1441.96381454	Eh
Potential Energy	-2014.94315541	Eh
Kinetic Energy	1004.34421062	Eh
Virial Ratio	2.00622768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.06572	-2.18007	-0.11435
y	16.99920	-16.64867	0.35053
z	-12.24959	11.98406	-0.26552
μ [Debye]			1.15490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59894479	Eh
Dispersion correction	-0.01259038	Eh
Final Single Point Energy	-1010.51021687	Eh
CPCM Dielectric	-0.08472248	Eh
Nuclear Repulsion	1059.9361123	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.312845	-1.477615	1.158489
F	-0.017397	-1.296326	2.508827
F	0.769335	-2.058161	0.502439
F	-1.443918	-2.278536	1.012118
O	-0.636585	-0.136721	0.580382
H	-0.871825	-0.134095	-0.436650
H	0.069772	0.615944	0.724909
H	2.257089	0.994263	-0.205738
H	0.538287	2.533708	0.614829
H	1.442231	-1.357505	-2.783810
O	-0.394766	3.771091	0.067241
H	-1.034514	3.329447	-0.538529
O	-1.135728	-0.085449	-1.866192
H	-0.230831	-0.197700	-2.271652
H	0.162188	4.300583	-0.512152
H	-1.634075	-0.915652	-2.061529
O	1.030456	1.701420	0.859322
H	1.252361	1.727694	1.819899
O	2.872593	0.514939	-0.796742
H	3.082613	-0.291591	-0.315070
O	1.311346	-0.403936	-2.804577
H	1.887122	-0.061327	-2.079667
O	-2.401458	-2.458303	-2.171795
H	-3.348925	-2.298251	-2.108275
H	-2.168885	-2.824356	-1.311247
O	-2.147180	2.522425	-1.599588
H	-2.945221	2.398246	-1.076272
H	-1.819938	1.617339	-1.755660
O	1.572380	1.378112	3.485173
H	2.509807	1.161192	3.525722
H	1.132207	0.522287	3.537890

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	1.394119
B1	O5	1.495664
B1	F4	1.393637
B1	F3	1.392318
O5	H6	1.043886
O5	H7	1.042273
H8	O19	0.978715
H9	O17	0.997352
H10	O21	0.962734
O11	H12	0.985538
O11	H15	0.962422
O13	H16	0.987797
O13	H14	0.997916
O17	H18	0.986225
O19	H20	0.962604
O21	H22	0.987114
O23	H24	0.962988
O23	H25	0.963653
O26	H27	0.962367
O26	H28	0.975001
O29	H30	0.963051
O29	H31	0.963830

Solvation input


CPCM Dielectric	-0.08471864Eh
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	-1010.59894527	Eh
Nuclear Repulsion	1059.79444211	Eh
Electronic Energy	-2070.39338738	Eh
One Electron Energy	-3512.21907945	Eh
Two Electron Energy	1441.82569208	Eh
Potential Energy	-2014.94788973	Eh
Kinetic Energy	1004.34894446	Eh
Virial Ratio	2.00622294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02698	-2.15224	-0.12526
y	17.04140	-16.67645	0.36495
z	-12.25711	11.99010	-0.26701
μ [Debye]			1.19268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59894527	Eh
Dispersion correction	-0.01258722	Eh
Final Single Point Energy	-1010.51027322	Eh
CPCM Dielectric	-0.08471864	Eh
Nuclear Repulsion	1059.79444211	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.308050	-1.483067	1.161054
F	-0.011674	-1.299843	2.510533
F	0.775644	-2.062267	0.505350
F	-1.436575	-2.284496	1.012690
O	-0.633970	-0.141691	0.582304
H	-0.869640	-0.138241	-0.434576
H	0.069369	0.613419	0.728186
H	2.256215	0.991696	-0.202731
H	0.535974	2.532064	0.614005
H	1.441131	-1.360080	-2.785341
O	-0.395303	3.770016	0.065422
H	-1.036721	3.329119	-0.538784
O	-1.134492	-0.084653	-1.862254
H	-0.230156	-0.196042	-2.268331
H	0.162116	4.298599	-0.513990
H	-1.635209	-0.912613	-2.060942
O	1.028077	1.699870	0.859442
H	1.251038	1.729978	1.819961
O	2.870711	0.512384	-0.794502
H	3.082226	-0.294040	-0.313654
O	1.311315	-0.406476	-2.804320
H	1.887917	-0.065081	-2.079524
O	-2.406991	-2.451023	-2.179911
H	-3.354686	-2.292564	-2.117829
H	-2.175331	-2.820387	-1.320596
O	-2.149759	2.522974	-1.598697
H	-2.946453	2.396810	-1.074083
H	-1.817674	1.620026	-1.755930
O	1.572549	1.387036	3.484578
H	2.510252	1.170960	3.524245
H	1.133846	0.530796	3.540303

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	1.393737
B1	O5	1.496818
B1	F4	1.392074
B1	F3	1.392772
O5	H6	1.043838
O5	H7	1.042189
H8	O19	0.978539
H9	O17	0.997473
H10	O21	0.962587
O11	H12	0.985328
O11	H15	0.962203
O13	H16	0.987781
O13	H14	0.997562
O17	H18	0.986517
O19	H20	0.962431
O21	H22	0.987092
O23	H24	0.962855
O23	H25	0.963597
O26	H27	0.962215
O26	H28	0.974842
O29	H30	0.963094
O29	H31	0.963697

Solvation input


CPCM Dielectric	-0.08469037Eh
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	-1010.59883972	Eh
Nuclear Repulsion	1059.58805440	Eh
Electronic Energy	-2070.18689412	Eh
One Electron Energy	-3511.82207946	Eh
Two Electron Energy	1441.63518534	Eh
Potential Energy	-2014.95325251	Eh
Kinetic Energy	1004.35441279	Eh
Virial Ratio	2.00621735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.97561	-2.11044	-0.13482
y	17.08468	-16.71600	0.36868
z	-12.27600	12.00580	-0.27020
μ [Debye]			1.21133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59883972	Eh
Dispersion correction	-0.01258083	Eh
Final Single Point Energy	-1010.51025479	Eh
CPCM Dielectric	-0.08469037	Eh
Nuclear Repulsion	1059.5880544	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.307801	-1.483077	1.160683
F	-0.009813	-1.300904	2.509917
F	0.774703	-2.062907	0.503188
F	-1.437262	-2.283253	1.013838
O	-0.632886	-0.140997	0.582755
H	-0.869382	-0.137930	-0.434087
H	0.072245	0.612695	0.727290
H	2.255808	0.992208	-0.204421
H	0.536030	2.532136	0.614976
H	1.442014	-1.360277	-2.783788
O	-0.396322	3.769211	0.065857
H	-1.035760	3.327403	-0.539923
O	-1.133912	-0.085737	-1.862136
H	-0.229782	-0.197926	-2.268517
H	0.161521	4.298917	-0.512322
H	-1.635360	-0.913311	-2.060565
O	1.029222	1.700609	0.860288
H	1.251077	1.730160	1.821057
O	2.871532	0.512030	-0.794362
H	3.080807	-0.294638	-0.312712
O	1.312301	-0.406626	-2.804548
H	1.887663	-0.064133	-2.079406
O	-2.408614	-2.451249	-2.182401
H	-3.355970	-2.290177	-2.120355
H	-2.177548	-2.819549	-1.322492
O	-2.149040	2.520673	-1.598432
H	-2.947514	2.399189	-1.075415
H	-1.821075	1.615883	-1.753487
O	1.573194	1.389012	3.485432
H	2.510951	1.173197	3.525483
H	1.134669	0.532552	3.540684

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	1.393706
B1	O5	1.496950
B1	F4	1.391951
B1	F3	1.392953
O5	H6	1.043986
O5	H7	1.042186
H8	O19	0.978630
H9	O17	0.997423
H10	O21	0.962656
O11	H12	0.985416
O11	H15	0.962324
O13	H16	0.987777
O13	H14	0.997589
O17	H18	0.986494
O19	H20	0.962547
O21	H22	0.987002
O23	H24	0.962952
O23	H25	0.963577
O26	H27	0.962219
O26	H28	0.974807
O29	H30	0.963104
O29	H31	0.963785

Solvation input


CPCM Dielectric	-0.08482673Eh
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	-1010.59877382	Eh
Nuclear Repulsion	1059.51875454	Eh
Electronic Energy	-2070.11752835	Eh
One Electron Energy	-3511.67859181	Eh
Two Electron Energy	1441.56106345	Eh
Potential Energy	-2014.94985488	Eh
Kinetic Energy	1004.35108107	Eh
Virial Ratio	2.00622063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96835	-2.11280	-0.14445
y	17.08877	-16.71660	0.37217
z	-12.27110	12.00228	-0.26882
μ [Debye]			1.22334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59877382	Eh
Dispersion correction	-0.01257999	Eh
Final Single Point Energy	-1010.51019864	Eh
CPCM Dielectric	-0.08482673	Eh
Nuclear Repulsion	1059.51875454	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.305192	-1.485457	1.160847
F	-0.006581	-1.302660	2.509962
F	0.777203	-2.064850	0.502725
F	-1.434607	-2.286652	1.016102
O	-0.631368	-0.143847	0.583128
H	-0.868572	-0.140079	-0.433721
H	0.072590	0.610996	0.727935
H	2.255228	0.991037	-0.204591
H	0.535960	2.531094	0.613343
H	1.440013	-1.362134	-2.780085
O	-0.396324	3.768340	0.065885
H	-1.038025	3.328182	-0.539179
O	-1.133576	-0.085083	-1.861872
H	-0.229565	-0.196940	-2.268854
H	0.161441	4.297297	-0.513263
H	-1.635205	-0.912007	-2.062881
O	1.028913	1.699949	0.860446
H	1.250879	1.731153	1.821100
O	2.871963	0.510505	-0.793330
H	3.080553	-0.295772	-0.310521
O	1.313252	-0.408018	-2.803877
H	1.888263	-0.065548	-2.078564
O	-2.410933	-2.447561	-2.186611
H	-3.358238	-2.284551	-2.126879
H	-2.183395	-2.820143	-1.327444
O	-2.150789	2.520565	-1.597708
H	-2.948041	2.397818	-1.072969
H	-1.822149	1.615874	-1.752606
O	1.573337	1.394135	3.485843
H	2.511794	1.180847	3.524428
H	1.136860	0.536707	3.545276

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	1.393806
B1	O5	1.496685
B1	F4	1.392280
B1	F3	1.392982
O5	H6	1.044156
O5	H7	1.042264
H8	O19	0.978717
H9	O17	0.997429
H10	O21	0.962794
O11	H12	0.985709
O11	H15	0.962450
O13	H16	0.987846
O13	H14	0.997688
O17	H18	0.986458
O19	H20	0.962651
O21	H22	0.986916
O23	H24	0.963082
O23	H25	0.963721
O26	H27	0.962304
O26	H28	0.974917
O29	H30	0.963163
O29	H31	0.963964

Solvation input


CPCM Dielectric	-0.08492272Eh
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	-1010.59872991	Eh
Nuclear Repulsion	1059.30952927	Eh
Electronic Energy	-2069.90825919	Eh
One Electron Energy	-3511.26996693	Eh
Two Electron Energy	1441.36170775	Eh
Potential Energy	-2014.94602660	Eh
Kinetic Energy	1004.34729668	Eh
Virial Ratio	2.00622437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93973	-2.09435	-0.15462
y	17.11119	-16.73448	0.37670
z	-12.27589	12.00485	-0.27104
μ [Debye]			1.24334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59872991	Eh
Dispersion correction	-0.01257491	Eh
Final Single Point Energy	-1010.51021697	Eh
CPCM Dielectric	-0.08492272	Eh
Nuclear Repulsion	1059.30952927	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF223_orca
B	-0.305192	-1.485457	1.160847
F	-0.006581	-1.302660	2.509962
F	0.777203	-2.064850	0.502725
F	-1.434607	-2.286652	1.016102
O	-0.631368	-0.143847	0.583128
H	-0.868572	-0.140079	-0.433721
H	0.072590	0.610996	0.727935
H	2.255228	0.991037	-0.204591
H	0.535960	2.531094	0.613343
H	1.440013	-1.362134	-2.780085
O	-0.396324	3.768340	0.065885
H	-1.038025	3.328182	-0.539179
O	-1.133576	-0.085083	-1.861872
H	-0.229565	-0.196940	-2.268854
H	0.161441	4.297297	-0.513263
H	-1.635205	-0.912007	-2.062881
O	1.028913	1.699949	0.860446
H	1.250879	1.731153	1.821100
O	2.871963	0.510505	-0.793330
H	3.080553	-0.295772	-0.310521
O	1.313252	-0.408018	-2.803877
H	1.888263	-0.065548	-2.078564
O	-2.410933	-2.447561	-2.186611
H	-3.358238	-2.284551	-2.126879
H	-2.183395	-2.820143	-1.327444
O	-2.150789	2.520565	-1.597708
H	-2.948041	2.397818	-1.072969
H	-1.822149	1.615874	-1.752606
O	1.573337	1.394135	3.485843
H	2.511794	1.180847	3.524428
H	1.136860	0.536707	3.545276

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	1.393806
B1	O5	1.496685
B1	F4	1.392280
B1	F3	1.392982
O5	H6	1.044156
O5	H7	1.042264
H8	O19	0.978717
H9	O17	0.997429
H10	O21	0.962794
O11	H12	0.985709
O11	H15	0.962450
O13	H16	0.987846
O13	H14	0.997688
O17	H18	0.986458
O19	H20	0.962651
O21	H22	0.986916
O23	H24	0.963082
O23	H25	0.963721
O26	H27	0.962304
O26	H28	0.974917
O29	H30	0.963163
O29	H31	0.963964

Solvation input


CPCM Dielectric	-0.08492638Eh
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	-1010.59880256	Eh
Nuclear Repulsion	1059.30952927	Eh
Electronic Energy	-2069.90833184	Eh
One Electron Energy	-3511.27056419	Eh
Two Electron Energy	1441.36223235	Eh
Potential Energy	-2014.94688123	Eh
Kinetic Energy	1004.34807867	Eh
Virial Ratio	2.00622366

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93973	-2.09439	-0.15465
y	17.11119	-16.73437	0.37682
z	-12.27589	12.00481	-0.27108
μ [Debye]			1.24365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59880256	Eh
Dispersion correction	-0.01257491	Eh
Final Single Point Energy	-1010.51028962	Eh
CPCM Dielectric	-0.08492638	Eh
Nuclear Repulsion	1059.30952927	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF223_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497968
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 )

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