/9H2O/9Agua-BF3/gas CONF38

Title:	/9H2O/9Agua-BF3/gas CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498084
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 CONF38_orca
B	-0.902936	-1.638728	-0.801228
F	-0.278269	-2.632377	-1.500548
F	-2.235816	-1.455887	-1.136498
F	-0.797231	-1.869174	0.581687
O	-0.191745	-0.331838	-1.149238
H	-0.563862	0.535627	-0.703108
H	0.811688	-0.357400	-1.139481
H	2.319495	-1.215656	0.668881
H	2.484534	2.427008	-0.193198
H	1.516997	-0.116158	2.327564
O	2.402339	-0.396861	-1.027221
H	2.773968	0.540691	-0.982552
O	-1.186884	1.685488	-0.077338
H	-2.018195	1.787329	-0.590766
H	2.790455	-0.833971	-1.789292
H	-1.444083	1.353667	0.828033
O	3.150465	2.040629	-0.826308
H	4.015765	2.251926	-0.471327
O	2.005460	-1.472842	1.551867
H	1.204076	-1.980404	1.381573
O	1.151435	0.706115	2.752782
H	1.529340	0.754342	3.632875
O	-3.385121	1.299437	-1.634673
H	-3.248942	1.478666	-2.566839
H	-3.311972	0.341586	-1.549222
O	-1.580348	0.571767	2.270701
H	-0.665027	0.603788	2.606510
H	-1.726227	-0.349295	2.032632
O	1.349232	2.839685	0.902280
H	1.328123	2.181830	1.619459
H	0.469535	2.799451	0.504167

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	1.386509
B1	F4	1.405963
B1	F2	1.366234
B1	O5	1.528027
O5	H6	1.044030
O5	H7	1.003806
H8	O19	0.971816
H9	O17	0.996785
H10	O21	0.995278
O11	H12	1.009508
O11	H15	0.960443
O13	H16	0.997975
O13	H14	0.982374
O17	H18	0.958855
O19	H20	0.963761
O21	H22	0.959011
O23	H24	0.958958
O23	H25	0.964433
O26	H27	0.975503
O26	H28	0.962451
O29	H31	0.966426
O29	H30	0.973429

Total SCF energy

	Value	Units
Total Energy	-1010.55808805	Eh
Nuclear Repulsion	1089.42791538	Eh
Electronic Energy	-2099.98600344	Eh
One Electron Energy	-3571.38217239	Eh
Two Electron Energy	1471.39616895	Eh
Potential Energy	-2014.98258919	Eh
Kinetic Energy	1004.42450114	Eh
Virial Ratio	2.00610657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.84782	-10.16135	1.68648
y	18.75176	-17.93217	0.81959
z	7.69329	-7.71526	-0.02197
μ [Debye]			4.76641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55808805	Eh
Dispersion correction	-0.01346502	Eh
Final Single Point Energy	-1010.46157656	Eh
Nuclear Repulsion	1089.42791538	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF38_orca
B	-0.904183	-1.639115	-0.801950
F	-0.279845	-2.632218	-1.502195
F	-2.236518	-1.456648	-1.138479
F	-0.798462	-1.870386	0.581029
O	-0.193054	-0.331802	-1.150021
H	-0.564529	0.534617	-0.702649
H	0.810526	-0.356755	-1.140587
H	2.321021	-1.216082	0.668586
H	2.484486	2.427470	-0.193241
H	1.514955	-0.119785	2.330003
O	2.401865	-0.396147	-1.028304
H	2.774908	0.540657	-0.982647
O	-1.186313	1.684739	-0.076729
H	-2.017586	1.787173	-0.590659
H	2.790083	-0.834074	-1.789697
H	-1.444352	1.353129	0.828437
O	3.149179	2.040581	-0.827016
H	4.014674	2.252435	-0.473383
O	2.006029	-1.472718	1.551367
H	1.204988	-1.980172	1.379867
O	1.152311	0.706286	2.751768
H	1.528649	0.755136	3.632679
O	-3.383574	1.297846	-1.634772
H	-3.243514	1.477663	-2.566564
H	-3.308028	0.340135	-1.549038
O	-1.581556	0.573523	2.273113
H	-0.666309	0.604067	2.609927
H	-1.728320	-0.347425	2.036216
O	1.350012	2.841268	0.902431
H	1.328682	2.183868	1.620023
H	0.470020	2.801178	0.504647

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	1.386240
B1	F4	1.406163
B1	F2	1.366161
B1	O5	1.528373
O5	H6	1.043464
O5	H7	1.003934
H8	O19	0.971794
H9	O17	0.996579
H10	O21	0.995886
O11	H12	1.009380
O11	H15	0.960319
O13	H16	0.997935
O13	H14	0.982666
O17	H18	0.958655
O19	H20	0.963633
O21	H22	0.959177
O23	H24	0.959264
O23	H25	0.964504
O26	H27	0.975732
O26	H28	0.962188
O29	H31	0.966553
O29	H30	0.973431

Total SCF energy

	Value	Units
Total Energy	-1010.55803599	Eh
Nuclear Repulsion	1089.29046294	Eh
Electronic Energy	-2099.84849894	Eh
One Electron Energy	-3571.10812801	Eh
Two Electron Energy	1471.25962908	Eh
Potential Energy	-2014.98141592	Eh
Kinetic Energy	1004.42337992	Eh
Virial Ratio	2.00610764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.86078	-10.17026	1.69051
y	18.75434	-17.93700	0.81734
z	7.70926	-7.72446	-0.01520
μ [Debye]			4.77297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55803599	Eh
Dispersion correction	-0.0134598	Eh
Final Single Point Energy	-1010.46157557	Eh
Nuclear Repulsion	1089.29046294	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF38_orca
B	-0.905753	-1.639820	-0.803117
F	-0.281932	-2.632704	-1.503989
F	-2.237586	-1.457557	-1.140726
F	-0.799646	-1.870948	0.579958
O	-0.194382	-0.332102	-1.151120
H	-0.564825	0.533318	-0.702099
H	0.809270	-0.356596	-1.141861
H	2.322121	-1.215974	0.669664
H	2.483680	2.428057	-0.193397
H	1.517421	-0.117891	2.326556
O	2.401486	-0.395611	-1.029322
H	2.773929	0.541452	-0.984985
O	-1.185623	1.683799	-0.075290
H	-2.017456	1.786128	-0.588785
H	2.789141	-0.834689	-1.790222
H	-1.443445	1.354185	0.830532
O	3.147372	2.040831	-0.827841
H	4.013119	2.253521	-0.475656
O	2.005267	-1.473092	1.551693
H	1.204447	-1.979868	1.377517
O	1.150601	0.704888	2.752485
H	1.529657	0.753345	3.632363
O	-3.379708	1.295428	-1.635665
H	-3.234649	1.475648	-2.566826
H	-3.302713	0.337764	-1.549656
O	-1.584559	0.575530	2.276800
H	-0.669114	0.605233	2.613439
H	-1.732074	-0.345555	2.041615
O	1.351114	2.843574	0.903929
H	1.329896	2.184820	1.620299
H	0.471180	2.803335	0.505857

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	1.385994
B1	F4	1.406263
B1	F2	1.366087
B1	O5	1.528817
O5	H6	1.042976
O5	H7	1.003994
H8	O19	0.971844
H9	O17	0.996469
H10	O21	0.996463
O11	H12	1.009340
O11	H15	0.960226
O13	H16	0.997813
O13	H14	0.982901
O17	H18	0.958535
O19	H20	0.963572
O21	H22	0.959279
O23	H24	0.959470
O23	H25	0.964596
O26	H27	0.975832
O26	H28	0.962014
O29	H31	0.966625
O29	H30	0.973444

Total SCF energy

	Value	Units
Total Energy	-1010.55799017	Eh
Nuclear Repulsion	1089.11612691	Eh
Electronic Energy	-2099.67411709	Eh
One Electron Energy	-3570.75577717	Eh
Two Electron Energy	1471.08166009	Eh
Potential Energy	-2014.98058077	Eh
Kinetic Energy	1004.42259060	Eh
Virial Ratio	2.00610838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.88300	-10.18110	1.70190
y	18.76226	-17.94430	0.81796
z	7.71992	-7.73708	-0.01716
μ [Debye]			4.79977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55799017	Eh
Dispersion correction	-0.01345475	Eh
Final Single Point Energy	-1010.4615833	Eh
Nuclear Repulsion	1089.11612691	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF38_orca
B	-0.906520	-1.640305	-0.804055
F	-0.282708	-2.633599	-1.504361
F	-2.238488	-1.457905	-1.141325
F	-0.800078	-1.870041	0.578956
O	-0.194784	-0.332492	-1.151783
H	-0.564437	0.532926	-0.701659
H	0.808673	-0.357442	-1.142470
H	2.321120	-1.214902	0.669065
H	2.482769	2.428531	-0.193971
H	1.515427	-0.119286	2.327058
O	2.400978	-0.395567	-1.030387
H	2.772090	0.542189	-0.986658
O	-1.185039	1.683579	-0.072980
H	-2.016408	1.785100	-0.587166
H	2.788448	-0.834457	-1.791564
H	-1.443623	1.354107	0.832449
O	3.146300	2.041477	-0.828874
H	4.012401	2.254745	-0.477497
O	2.004830	-1.472858	1.550972
H	1.203608	-1.979326	1.376874
O	1.151023	0.704558	2.752496
H	1.530483	0.752376	3.632111
O	-3.375036	1.294179	-1.637148
H	-3.228364	1.473627	-2.567950
H	-3.300198	0.336359	-1.550809
O	-1.585492	0.576888	2.280052
H	-0.669262	0.605718	2.614072
H	-1.734958	-0.344330	2.045837
O	1.351545	2.844687	0.905002
H	1.330256	2.185398	1.620805
H	0.471677	2.804514	0.507046

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	1.386059
B1	F4	1.405997
B1	F2	1.366090
B1	O5	1.529005
O5	H6	1.043170
O5	H7	1.003810
H8	O19	0.971772
H9	O17	0.996587
H10	O21	0.996246
O11	H12	1.009467
O11	H15	0.960285
O13	H16	0.997607
O13	H14	0.982786
O17	H18	0.958687
O19	H20	0.963731
O21	H22	0.959166
O23	H24	0.959222
O23	H25	0.964611
O26	H27	0.975642
O26	H28	0.962205
O29	H31	0.966515
O29	H30	0.973391

Total SCF energy

	Value	Units
Total Energy	-1010.55798948	Eh
Nuclear Repulsion	1089.07761122	Eh
Electronic Energy	-2099.63560070	Eh
One Electron Energy	-3570.67618082	Eh
Two Electron Energy	1471.04058012	Eh
Potential Energy	-2014.98064534	Eh
Kinetic Energy	1004.42265587	Eh
Virial Ratio	2.00610832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.88593	-10.18730	1.69863
y	18.76217	-17.94754	0.81462
z	7.72476	-7.74387	-0.01910
μ [Debye]			4.78866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55798948	Eh
Dispersion correction	-0.01345327	Eh
Final Single Point Energy	-1010.46158868	Eh
Nuclear Repulsion	1089.07761122	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF38_orca
B	-0.907564	-1.640962	-0.804824
F	-0.283562	-2.634206	-1.504996
F	-2.239856	-1.458749	-1.141620
F	-0.801023	-1.869889	0.577854
O	-0.195961	-0.332835	-1.152805
H	-0.563860	0.531721	-0.699322
H	0.807296	-0.358549	-1.144156
H	2.319403	-1.214446	0.667135
H	2.481872	2.429498	-0.194091
H	1.513794	-0.119298	2.326344
O	2.399274	-0.395398	-1.032453
H	2.770811	0.542157	-0.986112
O	-1.183990	1.683376	-0.069662
H	-2.014394	1.783443	-0.585521
H	2.787703	-0.833036	-1.793946
H	-1.443875	1.354168	0.835219
O	3.143308	2.042692	-0.831445
H	4.010694	2.256678	-0.483296
O	2.003030	-1.472240	1.549022
H	1.201610	-1.978699	1.375335
O	1.150598	0.704047	2.752861
H	1.531675	0.750840	3.631724
O	-3.368635	1.292311	-1.640303
H	-3.216216	1.470595	-2.570261
H	-3.294735	0.334529	-1.552725
O	-1.586540	0.578899	2.284902
H	-0.669931	0.606132	2.617561
H	-1.739302	-0.342448	2.052902
O	1.351963	2.845705	0.906545
H	1.331063	2.186415	1.622306
H	0.471569	2.805996	0.509942

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	1.386231
B1	F4	1.405545
B1	F2	1.366072
B1	O5	1.529270
O5	H6	1.043290
O5	H7	1.003624
H8	O19	0.971738
H9	O17	0.996663
H10	O21	0.995854
O11	H12	1.009553
O11	H15	0.960352
O13	H16	0.997360
O13	H14	0.982698
O17	H18	0.958831
O19	H20	0.963816
O21	H22	0.959067
O23	H24	0.959082
O23	H25	0.964613
O26	H27	0.975487
O26	H28	0.962310
O29	H31	0.966418
O29	H30	0.973352

Total SCF energy

	Value	Units
Total Energy	-1010.55799144	Eh
Nuclear Repulsion	1089.06886697	Eh
Electronic Energy	-2099.62685841	Eh
One Electron Energy	-3570.65704529	Eh
Two Electron Energy	1471.03018688	Eh
Potential Energy	-2014.98158323	Eh
Kinetic Energy	1004.42359179	Eh
Virial Ratio	2.00610738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.89984	-10.19421	1.70562
y	18.76365	-17.95301	0.81064
z	7.73366	-7.74924	-0.01558
μ [Debye]			4.80025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55799144	Eh
Dispersion correction	-0.01345214	Eh
Final Single Point Energy	-1010.46159014	Eh
Nuclear Repulsion	1089.06886697	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF38_orca
B	-0.907564	-1.640962	-0.804824
F	-0.283562	-2.634206	-1.504996
F	-2.239856	-1.458749	-1.141620
F	-0.801023	-1.869889	0.577854
O	-0.195961	-0.332835	-1.152805
H	-0.563860	0.531721	-0.699322
H	0.807296	-0.358549	-1.144156
H	2.319403	-1.214446	0.667135
H	2.481872	2.429498	-0.194091
H	1.513794	-0.119298	2.326344
O	2.399274	-0.395398	-1.032453
H	2.770811	0.542157	-0.986112
O	-1.183990	1.683376	-0.069662
H	-2.014394	1.783443	-0.585521
H	2.787703	-0.833036	-1.793946
H	-1.443875	1.354168	0.835219
O	3.143308	2.042692	-0.831445
H	4.010694	2.256678	-0.483296
O	2.003030	-1.472240	1.549022
H	1.201610	-1.978699	1.375335
O	1.150598	0.704047	2.752861
H	1.531675	0.750840	3.631724
O	-3.368635	1.292311	-1.640303
H	-3.216216	1.470595	-2.570261
H	-3.294735	0.334529	-1.552725
O	-1.586540	0.578899	2.284902
H	-0.669931	0.606132	2.617561
H	-1.739302	-0.342448	2.052902
O	1.351963	2.845705	0.906545
H	1.331063	2.186415	1.622306
H	0.471569	2.805996	0.509942

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	1.386231
B1	F4	1.405545
B1	F2	1.366072
B1	O5	1.529270
O5	H6	1.043290
O5	H7	1.003624
H8	O19	0.971738
H9	O17	0.996663
H10	O21	0.995854
O11	H12	1.009553
O11	H15	0.960352
O13	H16	0.997360
O13	H14	0.982698
O17	H18	0.958831
O19	H20	0.963816
O21	H22	0.959067
O23	H24	0.959082
O23	H25	0.964613
O26	H27	0.975487
O26	H28	0.962310
O29	H31	0.966418
O29	H30	0.973352

Total SCF energy

	Value	Units
Total Energy	-1010.55799326	Eh
Nuclear Repulsion	1089.06886697	Eh
Electronic Energy	-2099.62686023	Eh
One Electron Energy	-3570.65717159	Eh
Two Electron Energy	1471.03031135	Eh
Potential Energy	-2014.98170302	Eh
Kinetic Energy	1004.42370975	Eh
Virial Ratio	2.00610727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.89984	-10.19424	1.70560
y	18.76365	-17.95300	0.81065
z	7.73366	-7.74929	-0.01563
μ [Debye]			4.80021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55799326	Eh
Dispersion correction	-0.01345214	Eh
Final Single Point Energy	-1010.46159196	Eh
Nuclear Repulsion	1089.06886697	Eh

Report data

This HTML file

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