/9H2O/9Agua-BF3/gas CONF42

Title:	/9H2O/9Agua-BF3/gas CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498088
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 )

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF42_orca
B	-0.097827	-1.896495	-0.815480
F	0.358279	-2.835394	-1.697052
F	-1.121260	-2.344078	-0.001188
F	0.990007	-1.460061	-0.004800
O	-0.602823	-0.715828	-1.602669
H	-1.225388	0.028627	-1.163275
H	0.141366	-0.259295	-2.100169
H	-2.234479	1.922808	2.493664
H	2.640806	2.757338	-0.489435
H	1.198763	-1.359722	1.664794
O	1.453944	0.475778	-2.642305
H	1.770820	0.996025	-1.874503
O	-1.953175	1.139174	-0.723763
H	-1.528669	1.938088	-1.113706
H	2.102706	-0.214791	-2.798688
H	-1.924257	1.259375	0.247861
O	1.884929	2.171457	-0.563945
H	1.624789	1.929935	0.374609
O	-1.620865	1.397566	1.976005
H	-1.680697	0.459499	2.313737
O	1.219255	-1.105409	2.606381
H	1.850986	-1.684099	3.037081
O	-0.454613	3.126816	-1.782252
H	0.395297	2.940975	-1.343569
H	-0.304103	2.935547	-2.710792
O	-1.583745	-1.097172	2.739779
H	-0.633887	-1.219565	2.910001
H	-1.754809	-1.633404	1.957056
O	1.174556	1.690000	1.885099
H	1.389953	0.813814	2.238256
H	0.205951	1.751393	1.967704

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	F3	1.382323
B1	O5	1.506208
B1	F4	1.425152
B1	F2	1.366284
O5	H7	1.004861
O5	H6	1.065302
H8	O19	0.959360
H9	O17	0.959249
H10	O21	0.975541
O11	H15	0.960330
O11	H12	0.980096
O13	H16	0.979458
O13	H14	0.985152
O17	H18	1.003439
O19	H20	0.998806
O21	H22	0.958889
O23	H25	0.959908
O23	H24	0.974334
O26	H27	0.972721
O26	H28	0.964087
O29	H30	0.968926
O29	H31	0.974058

Total SCF energy

	Value	Units
Total Energy	-1010.55862227	Eh
Nuclear Repulsion	1095.79139736	Eh
Electronic Energy	-2106.35001963	Eh
One Electron Energy	-3584.45375816	Eh
Two Electron Energy	1478.10373853	Eh
Potential Energy	-2015.00900884	Eh
Kinetic Energy	1004.45038657	Eh
Virial Ratio	2.00608117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90732	-0.26256	1.64476
y	21.39124	-19.99745	1.39379
z	7.79338	-6.85061	0.94278
μ [Debye]			5.98091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55862227	Eh
Dispersion correction	-0.01336646	Eh
Final Single Point Energy	-1010.46101676	Eh
Nuclear Repulsion	1095.79139736	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF42_orca
B	-0.097500	-1.896679	-0.815547
F	0.358368	-2.835445	-1.697423
F	-1.120520	-2.344458	-0.000848
F	0.990629	-1.460281	-0.005215
O	-0.602756	-0.715900	-1.602435
H	-1.224917	0.028511	-1.162657
H	0.141306	-0.259311	-2.100131
H	-2.233957	1.923324	2.493531
H	2.640760	2.757326	-0.489457
H	1.198783	-1.359742	1.664598
O	1.453769	0.476120	-2.642152
H	1.770769	0.995806	-1.874073
O	-1.953322	1.139038	-0.723785
H	-1.528925	1.937810	-1.114123
H	2.102458	-0.214360	-2.799075
H	-1.924331	1.259724	0.247754
O	1.884918	2.171489	-0.563968
H	1.624609	1.930134	0.374555
O	-1.620735	1.397620	1.975896
H	-1.680724	0.459786	2.314109
O	1.219005	-1.105525	2.606231
H	1.850417	-1.684459	3.037098
O	-0.454738	3.127008	-1.782463
H	0.394901	2.941249	-1.343224
H	-0.303968	2.934628	-2.710712
O	-1.583797	-1.096987	2.739851
H	-0.634017	-1.220224	2.909834
H	-1.755388	-1.632619	1.956860
O	1.174686	1.689897	1.885046
H	1.389883	0.813671	2.238187
H	0.206149	1.751748	1.968175

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	F3	1.382321
B1	O5	1.506226
B1	F4	1.425169
B1	F2	1.366310
O5	H7	1.004890
O5	H6	1.065193
H8	O19	0.959350
H9	O17	0.959194
H10	O21	0.975555
O11	H15	0.960305
O11	H12	0.980055
O13	H16	0.979435
O13	H14	0.985146
O17	H18	1.003413
O19	H20	0.998759
O21	H22	0.958901
O23	H25	0.959890
O23	H24	0.974332
O26	H27	0.972709
O26	H28	0.964064
O29	H30	0.968912
O29	H31	0.974064

Total SCF energy

	Value	Units
Total Energy	-1010.55860864	Eh
Nuclear Repulsion	1095.78319297	Eh
Electronic Energy	-2106.34180162	Eh
One Electron Energy	-3584.43630178	Eh
Two Electron Energy	1478.09450016	Eh
Potential Energy	-2015.00917546	Eh
Kinetic Energy	1004.45056682	Eh
Virial Ratio	2.00608098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90312	-0.25921	1.64391
y	21.39287	-19.99933	1.39354
z	7.79504	-6.85119	0.94385
μ [Debye]			5.98012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55860864	Eh
Dispersion correction	-0.01336645	Eh
Final Single Point Energy	-1010.46100569	Eh
Nuclear Repulsion	1095.78319297	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF42_orca
B	-0.097292	-1.896787	-0.815587
F	0.358683	-2.835454	-1.697519
F	-1.120283	-2.344714	-0.000943
F	0.990796	-1.460318	-0.005242
O	-0.602712	-0.716024	-1.602443
H	-1.225221	0.028213	-1.162923
H	0.141292	-0.259231	-2.100037
H	-2.233986	1.923504	2.493598
H	2.640761	2.757327	-0.489556
H	1.198458	-1.359915	1.664604
O	1.453641	0.476159	-2.642169
H	1.770657	0.996228	-1.874343
O	-1.953334	1.138931	-0.723656
H	-1.528927	1.937751	-1.113845
H	2.102405	-0.214291	-2.798876
H	-1.924278	1.259445	0.247904
O	1.884912	2.171473	-0.563844
H	1.624914	1.930088	0.374747
O	-1.620596	1.397920	1.976046
H	-1.680821	0.459964	2.313884
O	1.218811	-1.105689	2.606227
H	1.850337	-1.684579	3.036979
O	-0.454786	3.126765	-1.782368
H	0.395084	2.941177	-1.343540
H	-0.304194	2.935048	-2.710786
O	-1.584006	-1.096799	2.739842
H	-0.634195	-1.219706	2.909915
H	-1.755381	-1.632686	1.956989
O	1.174834	1.689904	1.885229
H	1.389984	0.813609	2.238236
H	0.206255	1.751589	1.967915

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	F3	1.382315
B1	O5	1.506251
B1	F4	1.425167
B1	F2	1.366314
O5	H7	1.004889
O5	H6	1.065169
H8	O19	0.959347
H9	O17	0.959193
H10	O21	0.975551
O11	H15	0.960298
O11	H12	0.980065
O13	H16	0.979437
O13	H14	0.985131
O17	H18	1.003404
O19	H20	0.998761
O21	H22	0.958898
O23	H25	0.959892
O23	H24	0.974316
O26	H27	0.972714
O26	H28	0.964056
O29	H30	0.968915
O29	H31	0.974057

Total SCF energy

	Value	Units
Total Energy	-1010.55861085	Eh
Nuclear Repulsion	1095.77425512	Eh
Electronic Energy	-2106.33286597	Eh
One Electron Energy	-3584.41870260	Eh
Two Electron Energy	1478.08583663	Eh
Potential Energy	-2015.00933600	Eh
Kinetic Energy	1004.45072515	Eh
Virial Ratio	2.00608082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90103	-0.25734	1.64369
y	21.39421	-20.00007	1.39414
z	7.79460	-6.85205	0.94255
μ [Debye]			5.97930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55861085	Eh
Dispersion correction	-0.01336619	Eh
Final Single Point Energy	-1010.461011	Eh
Nuclear Repulsion	1095.77425512	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF42_orca
B	-0.096897	-1.897035	-0.815661
F	0.358913	-2.835650	-1.697731
F	-1.119790	-2.344976	-0.000918
F	0.991328	-1.460628	-0.005472
O	-0.602512	-0.716223	-1.602378
H	-1.225151	0.027889	-1.162961
H	0.141407	-0.259294	-2.099977
H	-2.233865	1.923989	2.493704
H	2.640811	2.757373	-0.489427
H	1.198403	-1.360078	1.664426
O	1.453410	0.476490	-2.642195
H	1.770383	0.996419	-1.874229
O	-1.953332	1.138779	-0.723557
H	-1.529032	1.937672	-1.113681
H	2.102239	-0.213874	-2.799076
H	-1.924333	1.259314	0.248003
O	1.884878	2.171606	-0.563798
H	1.624889	1.930024	0.374749
O	-1.620581	1.398357	1.976077
H	-1.680431	0.460493	2.314263
O	1.218458	-1.105967	2.606080
H	1.849923	-1.684859	3.036912
O	-0.454961	3.126737	-1.782561
H	0.394743	2.941129	-1.343438
H	-0.304091	2.934715	-2.710878
O	-1.584317	-1.096500	2.739765
H	-0.634482	-1.219397	2.909765
H	-1.755763	-1.632481	1.956988
O	1.174975	1.689832	1.885280
H	1.390182	0.813553	2.238304
H	0.206410	1.751488	1.968059

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	F3	1.382305
B1	O5	1.506283
B1	F4	1.425163
B1	F2	1.366312
O5	H7	1.004890
O5	H6	1.065115
H8	O19	0.959346
H9	O17	0.959213
H10	O21	0.975544
O11	H15	0.960309
O11	H12	0.980087
O13	H16	0.979438
O13	H14	0.985118
O17	H18	1.003408
O19	H20	0.998770
O21	H22	0.958895
O23	H25	0.959899
O23	H24	0.974308
O26	H27	0.972723
O26	H28	0.964059
O29	H30	0.968919
O29	H31	0.974049

Total SCF energy

	Value	Units
Total Energy	-1010.55859595	Eh
Nuclear Repulsion	1095.75394985	Eh
Electronic Energy	-2106.31254580	Eh
One Electron Energy	-3584.37731992	Eh
Two Electron Energy	1478.06477412	Eh
Potential Energy	-2015.00890135	Eh
Kinetic Energy	1004.45030541	Eh
Virial Ratio	2.00608123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89781	-0.25386	1.64395
y	21.39617	-20.00235	1.39382
z	7.79626	-6.85274	0.94352
μ [Debye]			5.98028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55859595	Eh
Dispersion correction	-0.01336588	Eh
Final Single Point Energy	-1010.46100037	Eh
Nuclear Repulsion	1095.75394985	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF42_orca
B	-0.095975	-1.897651	-0.815827
F	0.359540	-2.835984	-1.698344
F	-1.118496	-2.345835	-0.000797
F	0.992568	-1.461333	-0.006034
O	-0.602090	-0.716633	-1.602056
H	-1.224707	0.027194	-1.162480
H	0.141590	-0.259356	-2.099739
H	-2.233357	1.925111	2.493919
H	2.640745	2.757619	-0.489350
H	1.197913	-1.360599	1.664072
O	1.452868	0.477150	-2.642184
H	1.769961	0.996958	-1.874144
O	-1.953404	1.138328	-0.723177
H	-1.529499	1.937129	-1.113853
H	2.101849	-0.212987	-2.799517
H	-1.924143	1.259552	0.248285
O	1.884875	2.171732	-0.563681
H	1.624958	1.930051	0.374857
O	-1.620054	1.399319	1.976467
H	-1.680762	0.461309	2.314069
O	1.217814	-1.106430	2.605715
H	1.848863	-1.685647	3.036715
O	-0.455361	3.126532	-1.782757
H	0.394268	2.941149	-1.343439
H	-0.304251	2.934163	-2.710974
O	-1.584829	-1.095728	2.739777
H	-0.634984	-1.219115	2.909445
H	-1.756817	-1.631751	1.957143
O	1.175437	1.689683	1.885503
H	1.390387	0.813274	2.238355
H	0.206912	1.751691	1.968468

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	F3	1.382278
B1	O5	1.506357
B1	F4	1.425154
B1	F2	1.366309
O5	H7	1.004913
O5	H6	1.064968
H8	O19	0.959351
H9	O17	0.959233
H10	O21	0.975546
O11	H15	0.960322
O11	H12	0.980119
O13	H16	0.979433
O13	H14	0.985092
O17	H18	1.003404
O19	H20	0.998761
O21	H22	0.958893
O23	H25	0.959910
O23	H24	0.974288
O26	H27	0.972737
O26	H28	0.964063
O29	H30	0.968917
O29	H31	0.974048

Total SCF energy

	Value	Units
Total Energy	-1010.55858799	Eh
Nuclear Repulsion	1095.71429757	Eh
Electronic Energy	-2106.27288556	Eh
One Electron Energy	-3584.29755579	Eh
Two Electron Energy	1478.02467023	Eh
Potential Energy	-2015.00862107	Eh
Kinetic Energy	1004.45003307	Eh
Virial Ratio	2.00608149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88787	-0.24593	1.64194
y	21.40159	-20.00772	1.39387
z	7.79811	-6.85504	0.94307
μ [Debye]			5.97632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55858799	Eh
Dispersion correction	-0.01336517	Eh
Final Single Point Energy	-1010.461001	Eh
Nuclear Repulsion	1095.71429757	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF42_orca
B	-0.095975	-1.897651	-0.815827
F	0.359540	-2.835984	-1.698344
F	-1.118496	-2.345835	-0.000797
F	0.992568	-1.461333	-0.006034
O	-0.602090	-0.716633	-1.602056
H	-1.224707	0.027194	-1.162480
H	0.141590	-0.259356	-2.099739
H	-2.233357	1.925111	2.493919
H	2.640745	2.757619	-0.489350
H	1.197913	-1.360599	1.664072
O	1.452868	0.477150	-2.642184
H	1.769961	0.996958	-1.874144
O	-1.953404	1.138328	-0.723177
H	-1.529499	1.937129	-1.113853
H	2.101849	-0.212987	-2.799517
H	-1.924143	1.259552	0.248285
O	1.884875	2.171732	-0.563681
H	1.624958	1.930051	0.374857
O	-1.620054	1.399319	1.976467
H	-1.680762	0.461309	2.314069
O	1.217814	-1.106430	2.605715
H	1.848863	-1.685647	3.036715
O	-0.455361	3.126532	-1.782757
H	0.394268	2.941149	-1.343439
H	-0.304251	2.934163	-2.710974
O	-1.584829	-1.095728	2.739777
H	-0.634984	-1.219115	2.909445
H	-1.756817	-1.631751	1.957143
O	1.175437	1.689683	1.885503
H	1.390387	0.813274	2.238355
H	0.206912	1.751691	1.968468

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	F3	1.382278
B1	O5	1.506357
B1	F4	1.425154
B1	F2	1.366309
O5	H7	1.004913
O5	H6	1.064968
H8	O19	0.959351
H9	O17	0.959233
H10	O21	0.975546
O11	H15	0.960322
O11	H12	0.980119
O13	H16	0.979433
O13	H14	0.985092
O17	H18	1.003404
O19	H20	0.998761
O21	H22	0.958893
O23	H25	0.959910
O23	H24	0.974288
O26	H27	0.972737
O26	H28	0.964063
O29	H30	0.968917
O29	H31	0.974048

Total SCF energy

	Value	Units
Total Energy	-1010.55859088	Eh
Nuclear Repulsion	1095.71429757	Eh
Electronic Energy	-2106.27288844	Eh
One Electron Energy	-3584.29762411	Eh
Two Electron Energy	1478.02473566	Eh
Potential Energy	-2015.00871608	Eh
Kinetic Energy	1004.45012520	Eh
Virial Ratio	2.00608140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88787	-0.24576	1.64211
y	21.40159	-20.00777	1.39382
z	7.79811	-6.85501	0.94310
μ [Debye]			5.97658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55859088	Eh
Dispersion correction	-0.01336517	Eh
Final Single Point Energy	-1010.46100388	Eh
Nuclear Repulsion	1095.71429757	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results