/9H2O/9Agua-BF3/gas CONF2

Title:	/9H2O/9Agua-BF3/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498051
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 CONF2_orca
B	0.820404	-1.550100	-0.066892
F	2.163029	-1.832331	-0.135718
F	0.020462	-2.674237	-0.139273
F	0.518892	-0.819525	1.082597
O	0.488897	-0.688977	-1.296880
H	-0.383853	-0.137043	-1.246939
H	1.227297	-0.052433	-1.548631
H	-2.837464	1.577769	1.720869
H	2.771386	0.442052	1.154630
H	-2.069862	-2.511504	-0.989747
O	2.276060	1.130122	-1.723568
H	2.577827	1.250089	-0.777672
O	-1.562877	0.773282	-1.222249
H	-1.164874	1.638401	-1.484448
H	3.051193	0.912227	-2.246087
H	-1.823875	0.906268	-0.286666
O	2.759749	1.347130	0.829478
H	1.916756	1.722761	1.147718
O	-2.029979	1.124725	1.467432
H	-2.163139	0.154676	1.701030
O	-2.876386	-2.011242	-0.828709
H	-2.767897	-1.196509	-1.329758
O	-0.063919	3.006085	-1.475972
H	0.767524	2.666412	-1.828621
H	0.097223	3.103821	-0.526015
O	-2.457825	-1.395473	1.824122
H	-2.717075	-1.675634	0.919452
H	-1.608318	-1.820178	1.974959
O	0.306990	2.548202	1.403030
H	0.290072	3.189872	2.115666
H	-0.472043	1.967120	1.535217

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	1.381604
B1	F2	1.373693
B1	F4	1.394982
B1	O5	1.537628
O5	H7	1.006877
O5	H6	1.033836
H8	O19	0.959954
H9	O17	0.961782
H10	O21	0.962640
O11	H12	1.000087
O11	H15	0.959862
O13	H16	0.980368
O13	H14	0.987717
O17	H18	0.976224
O19	H20	1.006625
O21	H22	0.962606
O23	H24	0.964902
O23	H25	0.968472
O26	H28	0.961659
O26	H27	0.981900
O29	H30	0.959102
O29	H31	0.980827

Total SCF energy

	Value	Units
Total Energy	-1010.55735122	Eh
Nuclear Repulsion	1113.34033590	Eh
Electronic Energy	-2123.89768712	Eh
One Electron Energy	-3619.15562177	Eh
Two Electron Energy	1495.25793465	Eh
Potential Energy	-2014.96192342	Eh
Kinetic Energy	1004.40457220	Eh
Virial Ratio	2.00612580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.40452	8.44630	0.04178
y	18.30615	-16.42285	1.88329
z	-0.60572	1.05785	0.45213
μ [Debye]			4.92411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55735122	Eh
Dispersion correction	-0.01417157	Eh
Final Single Point Energy	-1010.4610351	Eh
Nuclear Repulsion	1113.3403359	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF2_orca
B	0.821484	-1.549458	-0.069791
F	2.164535	-1.828632	-0.138411
F	0.024040	-2.676012	-0.139643
F	0.518765	-0.817653	1.079094
O	0.488577	-0.688678	-1.298868
H	-0.385094	-0.137860	-1.249729
H	1.227395	-0.051057	-1.548773
H	-2.836346	1.577347	1.722997
H	2.769762	0.442446	1.156440
H	-2.070315	-2.511814	-0.989716
O	2.275979	1.131390	-1.719990
H	2.578816	1.246186	-0.773626
O	-1.565689	0.773392	-1.223547
H	-1.168174	1.638139	-1.487218
H	3.050453	0.912821	-2.243430
H	-1.824811	0.907595	-0.287831
O	2.761715	1.347935	0.831850
H	1.918254	1.724362	1.147692
O	-2.028921	1.125645	1.468050
H	-2.160496	0.154923	1.701173
O	-2.877537	-2.013022	-0.828895
H	-2.768692	-1.197017	-1.328049
O	-0.063866	3.004437	-1.477568
H	0.768187	2.664231	-1.828184
H	0.096211	3.103705	-0.527678
O	-2.459453	-1.392670	1.823549
H	-2.717633	-1.676615	0.919919
H	-1.612235	-1.820954	1.978555
O	0.308040	2.547467	1.403191
H	0.291990	3.189074	2.115561
H	-0.470548	1.966167	1.535246

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	1.381999
B1	F2	1.373475
B1	F4	1.395390
B1	O5	1.537010
O5	H7	1.007405
O5	H6	1.033981
H8	O19	0.959671
H9	O17	0.961943
H10	O21	0.962426
O11	H12	1.000247
O11	H15	0.959985
O13	H16	0.980163
O13	H14	0.987587
O17	H18	0.976156
O19	H20	1.006956
O21	H22	0.962739
O23	H24	0.964875
O23	H25	0.968385
O26	H28	0.961890
O26	H27	0.981748
O29	H30	0.958847
O29	H31	0.980585

Total SCF energy

	Value	Units
Total Energy	-1010.55732905	Eh
Nuclear Repulsion	1113.25691375	Eh
Electronic Energy	-2123.81424280	Eh
One Electron Energy	-3618.98851971	Eh
Two Electron Energy	1495.17427691	Eh
Potential Energy	-2014.96178838	Eh
Kinetic Energy	1004.40445933	Eh
Virial Ratio	2.00612589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.41806	8.45703	0.03897
y	18.28992	-16.41724	1.87268
z	-0.58192	1.03824	0.45632
μ [Debye]			4.90024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55732905	Eh
Dispersion correction	-0.01416847	Eh
Final Single Point Energy	-1010.46104242	Eh
Nuclear Repulsion	1113.25691375	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF2_orca
B	0.822402	-1.548080	-0.073457
F	2.165714	-1.824887	-0.143271
F	0.027053	-2.676626	-0.141328
F	0.519534	-0.815900	1.075845
O	0.487149	-0.688019	-1.301454
H	-0.386656	-0.138002	-1.251517
H	1.226552	-0.049453	-1.549358
H	-2.832713	1.578939	1.725456
H	2.767277	0.441179	1.158937
H	-2.069797	-2.513414	-0.990387
O	2.276507	1.129840	-1.715904
H	2.577083	1.252693	-0.769359
O	-1.570120	0.772855	-1.226022
H	-1.171941	1.636820	-1.490549
H	3.053034	0.911224	-2.236354
H	-1.826933	0.907963	-0.289961
O	2.764185	1.346843	0.834343
H	1.921528	1.726070	1.149328
O	-2.026663	1.126033	1.468768
H	-2.160387	0.155072	1.701170
O	-2.877383	-2.015994	-0.827683
H	-2.770128	-1.199284	-1.326241
O	-0.064510	3.003213	-1.480125
H	0.768038	2.661627	-1.828294
H	0.094163	3.102997	-0.530177
O	-2.461067	-1.390319	1.824264
H	-2.719288	-1.674387	0.920788
H	-1.616097	-1.822511	1.981132
O	0.310696	2.546095	1.403501
H	0.295392	3.187982	2.115417
H	-0.468206	1.965239	1.534879

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	1.382318
B1	F2	1.373311
B1	F4	1.395963
B1	O5	1.536254
O5	H7	1.007938
O5	H6	1.033706
H8	O19	0.959546
H9	O17	0.962080
H10	O21	0.962338
O11	H12	1.000693
O11	H15	0.960029
O13	H16	0.980009
O13	H14	0.987399
O17	H18	0.976268
O19	H20	1.007302
O21	H22	0.962849
O23	H24	0.964904
O23	H25	0.968264
O26	H28	0.961962
O26	H27	0.981652
O29	H30	0.958685
O29	H31	0.980481

Total SCF energy

	Value	Units
Total Energy	-1010.55728318	Eh
Nuclear Repulsion	1113.18488026	Eh
Electronic Energy	-2123.74216344	Eh
One Electron Energy	-3618.84729127	Eh
Two Electron Energy	1495.10512784	Eh
Potential Energy	-2014.96045050	Eh
Kinetic Energy	1004.40316733	Eh
Virial Ratio	2.00612714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.43452	8.46784	0.03333
y	18.28216	-16.40717	1.87500
z	-0.54845	1.01055	0.46210
μ [Debye]			4.90920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55728318	Eh
Dispersion correction	-0.01416497	Eh
Final Single Point Energy	-1010.46104215	Eh
Nuclear Repulsion	1113.18488026	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF2_orca
B	0.822198	-1.547095	-0.074526
F	2.165316	-1.825127	-0.144784
F	0.026100	-2.674822	-0.144029
F	0.519791	-0.816279	1.075837
O	0.487245	-0.686637	-1.302380
H	-0.386334	-0.137284	-1.252007
H	1.226719	-0.047490	-1.548921
H	-2.830574	1.580152	1.726303
H	2.768241	0.442122	1.160175
H	-2.069185	-2.514402	-0.989390
O	2.276371	1.130941	-1.713978
H	2.578348	1.247522	-0.766945
O	-1.571309	0.772230	-1.226825
H	-1.173483	1.636321	-1.491153
H	3.051739	0.911570	-2.235747
H	-1.827837	0.906920	-0.290596
O	2.763889	1.347778	0.835737
H	1.920721	1.725794	1.151040
O	-2.025409	1.125831	1.468586
H	-2.160829	0.155047	1.700789
O	-2.876582	-2.016367	-0.826564
H	-2.770265	-1.200947	-1.327242
O	-0.065007	3.003015	-1.481129
H	0.767257	2.660869	-1.829550
H	0.094059	3.102669	-0.531251
O	-2.461367	-1.390502	1.824937
H	-2.719518	-1.673546	0.921018
H	-1.616324	-1.822242	1.981411
O	0.311429	2.546672	1.403114
H	0.296158	3.188007	2.115708
H	-0.467127	1.965081	1.534760

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	1.382162
B1	F2	1.373391
B1	F4	1.396022
B1	O5	1.536296
O5	H7	1.008024
O5	H6	1.033183
H8	O19	0.959748
H9	O17	0.962025
H10	O21	0.962518
O11	H12	1.000826
O11	H15	0.959980
O13	H16	0.980037
O13	H14	0.987314
O17	H18	0.976342
O19	H20	1.007312
O21	H22	0.962752
O23	H24	0.964948
O23	H25	0.968246
O26	H28	0.961759
O26	H27	0.981746
O29	H30	0.958819
O29	H31	0.980677

Total SCF energy

	Value	Units
Total Energy	-1010.55730742	Eh
Nuclear Repulsion	1113.22576980	Eh
Electronic Energy	-2123.78307722	Eh
One Electron Energy	-3618.92796077	Eh
Two Electron Energy	1495.14488355	Eh
Potential Energy	-2014.96103264	Eh
Kinetic Energy	1004.40372522	Eh
Virial Ratio	2.00612660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.43169	8.46625	0.03456
y	18.27211	-16.40256	1.86955
z	-0.53695	1.00026	0.46331
μ [Debye]			4.89655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55730742	Eh
Dispersion correction	-0.01416546	Eh
Final Single Point Energy	-1010.46104849	Eh
Nuclear Repulsion	1113.2257698	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF2_orca
B	0.821646	-1.546891	-0.075555
F	2.164859	-1.825127	-0.145442
F	0.025315	-2.674191	-0.146082
F	0.519073	-0.816520	1.074806
O	0.487713	-0.685817	-1.303492
H	-0.386496	-0.138017	-1.254381
H	1.226804	-0.045614	-1.548754
H	-2.829290	1.580103	1.727572
H	2.768149	0.441799	1.161468
H	-2.068870	-2.514326	-0.986456
O	2.276681	1.131189	-1.712796
H	2.578001	1.247940	-0.765419
O	-1.572009	0.771861	-1.226941
H	-1.175351	1.636124	-1.492191
H	3.052237	0.910770	-2.233800
H	-1.827961	0.906901	-0.290626
O	2.763599	1.347312	0.836823
H	1.920437	1.725804	1.151996
O	-2.024357	1.126127	1.468207
H	-2.158431	0.155275	1.700602
O	-2.876939	-2.016382	-0.826204
H	-2.770263	-1.201860	-1.328112
O	-0.065625	3.002331	-1.481815
H	0.766855	2.660981	-1.830458
H	0.093973	3.103179	-0.532127
O	-2.462004	-1.390152	1.824446
H	-2.718637	-1.675564	0.920712
H	-1.617108	-1.821244	1.983271
O	0.312222	2.546737	1.402871
H	0.296465	3.188179	2.115496
H	-0.466248	1.964889	1.534790

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	1.381999
B1	F2	1.373507
B1	F4	1.395823
B1	O5	1.536486
O5	H7	1.008102
O5	H6	1.032830
H8	O19	0.959834
H9	O17	0.961961
H10	O21	0.962603
O11	H12	1.000973
O11	H15	0.959957
O13	H16	0.980017
O13	H14	0.987241
O17	H18	0.976480
O19	H20	1.007242
O21	H22	0.962672
O23	H24	0.964932
O23	H25	0.968271
O26	H28	0.961725
O26	H27	0.981863
O29	H30	0.958922
O29	H31	0.980798

Total SCF energy

	Value	Units
Total Energy	-1010.55732612	Eh
Nuclear Repulsion	1113.27836496	Eh
Electronic Energy	-2123.83569108	Eh
One Electron Energy	-3619.03632335	Eh
Two Electron Energy	1495.20063227	Eh
Potential Energy	-2014.96085269	Eh
Kinetic Energy	1004.40352657	Eh
Virial Ratio	2.00612682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.42475	8.46203	0.03728
y	18.27006	-16.40065	1.86941
z	-0.52296	0.99165	0.46869
μ [Debye]			4.89964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55732612	Eh
Dispersion correction	-0.01416569	Eh
Final Single Point Energy	-1010.46105204	Eh
Nuclear Repulsion	1113.27836496	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF2_orca
B	0.821646	-1.546891	-0.075555
F	2.164859	-1.825127	-0.145442
F	0.025315	-2.674191	-0.146082
F	0.519073	-0.816520	1.074806
O	0.487713	-0.685817	-1.303492
H	-0.386496	-0.138017	-1.254381
H	1.226804	-0.045614	-1.548754
H	-2.829290	1.580103	1.727572
H	2.768149	0.441799	1.161468
H	-2.068870	-2.514326	-0.986456
O	2.276681	1.131189	-1.712796
H	2.578001	1.247940	-0.765419
O	-1.572009	0.771861	-1.226941
H	-1.175351	1.636124	-1.492191
H	3.052237	0.910770	-2.233800
H	-1.827961	0.906901	-0.290626
O	2.763599	1.347312	0.836823
H	1.920437	1.725804	1.151996
O	-2.024357	1.126127	1.468207
H	-2.158431	0.155275	1.700602
O	-2.876939	-2.016382	-0.826204
H	-2.770263	-1.201860	-1.328112
O	-0.065625	3.002331	-1.481815
H	0.766855	2.660981	-1.830458
H	0.093973	3.103179	-0.532127
O	-2.462004	-1.390152	1.824446
H	-2.718637	-1.675564	0.920712
H	-1.617108	-1.821244	1.983271
O	0.312222	2.546737	1.402871
H	0.296465	3.188179	2.115496
H	-0.466248	1.964889	1.534790

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	1.381999
B1	F2	1.373507
B1	F4	1.395823
B1	O5	1.536486
O5	H7	1.008102
O5	H6	1.032830
H8	O19	0.959834
H9	O17	0.961961
H10	O21	0.962603
O11	H12	1.000973
O11	H15	0.959957
O13	H16	0.980017
O13	H14	0.987241
O17	H18	0.976480
O19	H20	1.007242
O21	H22	0.962672
O23	H24	0.964932
O23	H25	0.968271
O26	H28	0.961725
O26	H27	0.981863
O29	H30	0.958922
O29	H31	0.980798

Total SCF energy

	Value	Units
Total Energy	-1010.55732551	Eh
Nuclear Repulsion	1113.27836496	Eh
Electronic Energy	-2123.83569048	Eh
One Electron Energy	-3619.03618050	Eh
Two Electron Energy	1495.20049002	Eh
Potential Energy	-2014.96081089	Eh
Kinetic Energy	1004.40348538	Eh
Virial Ratio	2.00612686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.42475	8.46201	0.03727
y	18.27006	-16.40061	1.86945
z	-0.52296	0.99163	0.46867
μ [Debye]			4.89973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55732551	Eh
Dispersion correction	-0.01416569	Eh
Final Single Point Energy	-1010.46105143	Eh
Nuclear Repulsion	1113.27836496	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