/5H2O/5H2O-BF3/gas CONF51

Title:	/5H2O/5H2O-BF3/gas CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495599
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF51_orca
H	-0.575677	1.615248	-1.103054
O	2.128809	1.319255	0.172850
H	2.899493	1.140791	-0.371255
O	0.502873	-1.989320	2.133980
H	-0.238819	-1.480285	1.782662
H	2.248470	0.779328	1.005752
H	0.724769	-2.582177	1.410308
O	0.056044	0.848438	-1.125629
H	0.909705	1.039224	-0.565077
O	-1.995178	2.508169	-1.027975
H	-2.554135	1.996604	-1.621947
H	-2.350924	2.341387	-0.149672
O	2.466569	-0.172831	2.275777
H	1.780221	-0.882147	2.279525
H	2.426302	0.247522	3.137997
B	-0.688177	-0.464278	-0.836782
F	0.242492	-1.471318	-0.919546
F	-1.227082	-0.372141	0.459458
F	-1.695255	-0.564008	-1.764238

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993770
O2	H6	0.999783
O2	H3	0.960132
O4	H7	0.961467
O4	H5	0.965737
O8	B16	1.536399
O8	H9	1.038920
O10	H12	0.962179
O10	H11	0.962774
O13	H15	0.960074
O13	H14	0.987024
B16	F17	1.373726
B16	F18	1.406821
B16	F19	1.372708

Total SCF energy

	Value	Units
Total Energy	-705.40022432	Eh
Nuclear Repulsion	556.17704366	Eh
Electronic Energy	-1261.57726798	Eh
One Electron Energy	-2086.62257470	Eh
Two Electron Energy	825.04530672	Eh
Potential Energy	-1406.59451734	Eh
Kinetic Energy	701.19429303	Eh
Virial Ratio	2.00599824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.08719	-7.86064	0.22655
y	6.80950	-5.74069	1.06881
z	8.42288	-7.64724	0.77564
μ [Debye]			3.40572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40022432	Eh
Dispersion correction	-0.00657684	Eh
Final Single Point Energy	-705.34171399	Eh
Nuclear Repulsion	556.17704366	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF51_orca
H	-0.576782	1.617009	-1.099786
O	2.130480	1.320246	0.170667
H	2.900229	1.136977	-0.373185
O	0.499301	-1.988154	2.137495
H	-0.240290	-1.480757	1.779367
H	2.247686	0.780437	1.004053
H	0.723718	-2.585937	1.418965
O	0.055782	0.851087	-1.125328
H	0.911075	1.041490	-0.566599
O	-1.997120	2.509168	-1.025694
H	-2.553992	2.000163	-1.623793
H	-2.356059	2.337983	-0.150037
O	2.463306	-0.172856	2.273062
H	1.777734	-0.882512	2.277508
H	2.425826	0.244828	3.135160
B	-0.684330	-0.463748	-0.836908
F	0.247686	-1.468800	-0.921419
F	-1.220291	-0.373667	0.460948
F	-1.693461	-0.565485	-1.761331

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993693
O2	H6	0.999832
O2	H3	0.960144
O4	H7	0.961245
O4	H5	0.965765
O8	B16	1.536145
O8	H9	1.039210
O10	H12	0.961726
O10	H11	0.962764
O13	H15	0.958685
O13	H14	0.986732
B16	F17	1.373290
B16	F18	1.407053
B16	F19	1.372317

Total SCF energy

	Value	Units
Total Energy	-705.40026531	Eh
Nuclear Repulsion	556.28251669	Eh
Electronic Energy	-1261.68278200	Eh
One Electron Energy	-2086.83352877	Eh
Two Electron Energy	825.15074677	Eh
Potential Energy	-1406.60202198	Eh
Kinetic Energy	701.20175667	Eh
Virial Ratio	2.00598759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.05521	-7.83114	0.22407
y	6.80106	-5.74069	1.06037
z	8.41496	-7.64606	0.76890
μ [Debye]			3.37762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40026531	Eh
Dispersion correction	-0.0065777	Eh
Final Single Point Energy	-705.34173915	Eh
Nuclear Repulsion	556.28251669	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF51_orca
H	-0.582188	1.625280	-1.087456
O	2.139623	1.323232	0.158947
H	2.904736	1.117583	-0.384224
O	0.481683	-1.986019	2.153842
H	-0.243461	-1.480540	1.761119
H	2.245057	0.783118	0.994111
H	0.716509	-2.610068	1.460957
O	0.055272	0.864164	-1.123490
H	0.916738	1.055575	-0.572162
O	-2.006715	2.512154	-1.012909
H	-2.554260	2.018266	-1.632605
H	-2.381911	2.319267	-0.148942
O	2.447965	-0.175505	2.259411
H	1.756778	-0.878832	2.271546
H	2.428094	0.236907	3.121821
B	-0.665436	-0.460539	-0.836224
F	0.275414	-1.454643	-0.929236
F	-1.191433	-0.380602	0.468169
F	-1.681991	-0.571261	-1.749453

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993454
O2	H6	1.000169
O2	H3	0.960585
O4	H7	0.961598
O4	H5	0.967251
O8	B16	1.535181
O8	H9	1.040540
O10	H12	0.961466
O10	H11	0.963200
O13	H15	0.956154
O13	H14	0.986182
B16	F17	1.371894
B16	F18	1.408724
B16	F19	1.370996

Total SCF energy

	Value	Units
Total Energy	-705.40039590	Eh
Nuclear Repulsion	556.68511913	Eh
Electronic Energy	-1262.08551503	Eh
One Electron Energy	-2087.64884090	Eh
Two Electron Energy	825.56332587	Eh
Potential Energy	-1406.60963923	Eh
Kinetic Energy	701.20924333	Eh
Virial Ratio	2.00597704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89381	-7.68600	0.20781
y	6.76330	-5.73033	1.03296
z	8.37665	-7.64043	0.73622
μ [Debye]			3.26720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4003959	Eh
Dispersion correction	-0.00658169	Eh
Final Single Point Energy	-705.34178843	Eh
Nuclear Repulsion	556.68511913	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF51_orca
H	-0.582855	1.626686	-1.085191
O	2.141524	1.324176	0.156248
H	2.905135	1.115015	-0.387419
O	0.477956	-1.984793	2.157335
H	-0.244138	-1.480672	1.757500
H	2.245470	0.783742	0.991437
H	0.713755	-2.616154	1.471590
O	0.055722	0.866596	-1.122770
H	0.918013	1.058237	-0.572573
O	-2.008437	2.511810	-1.010305
H	-2.554561	2.021992	-1.634095
H	-2.385287	2.313715	-0.147990
O	2.445243	-0.174801	2.256702
H	1.756184	-0.880807	2.269159
H	2.426932	0.236506	3.121079
B	-0.662506	-0.459446	-0.836235
F	0.280485	-1.451590	-0.931143
F	-1.188407	-0.381759	0.468682
F	-1.679758	-0.570903	-1.748770

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993443
O2	H6	1.000207
O2	H3	0.960429
O4	H7	0.961491
O4	H5	0.967174
O8	B16	1.535038
O8	H9	1.040667
O10	H12	0.961688
O10	H11	0.962957
O13	H15	0.957422
O13	H14	0.986611
B16	F17	1.372075
B16	F18	1.409048
B16	F19	1.371111

Total SCF energy

	Value	Units
Total Energy	-705.40040431	Eh
Nuclear Repulsion	556.71307672	Eh
Electronic Energy	-1262.11348103	Eh
One Electron Energy	-2087.71035108	Eh
Two Electron Energy	825.59687005	Eh
Potential Energy	-1406.60454974	Eh
Kinetic Energy	701.20414543	Eh
Virial Ratio	2.00598436

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.87018	-7.66278	0.20740
y	6.74796	-5.72602	1.02193
z	8.37641	-7.64196	0.73445
μ [Debye]			3.24194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40040431	Eh
Dispersion correction	-0.00658153	Eh
Final Single Point Energy	-705.34180096	Eh
Nuclear Repulsion	556.71307672	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF51_orca
H	-0.583436	1.628424	-1.082931
O	2.144337	1.324961	0.152964
H	2.905659	1.112167	-0.392124
O	0.474357	-1.984569	2.161430
H	-0.243000	-1.480672	1.753593
H	2.246804	0.783648	0.987849
H	0.708832	-2.626178	1.485372
O	0.056691	0.869694	-1.121552
H	0.919778	1.061836	-0.572334
O	-2.010344	2.510912	-1.005476
H	-2.554532	2.027267	-1.635256
H	-2.388527	2.304453	-0.145434
O	2.442682	-0.174875	2.253623
H	1.751650	-0.879819	2.268398
H	2.426173	0.238956	3.118444
B	-0.659286	-0.457769	-0.837172
F	0.286014	-1.448096	-0.933609
F	-1.186813	-0.383181	0.467613
F	-1.676578	-0.569593	-1.750131

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993441
O2	H6	1.000276
O2	H3	0.960215
O4	H7	0.961091
O4	H5	0.966873
O8	B16	1.534814
O8	H9	1.040903
O10	H12	0.961936
O10	H11	0.962640
O13	H15	0.958876
O13	H14	0.987264
B16	F17	1.372458
B16	F18	1.409366
B16	F19	1.371452

Total SCF energy

	Value	Units
Total Energy	-705.40037682	Eh
Nuclear Repulsion	556.69589644	Eh
Electronic Energy	-1262.09627326	Eh
One Electron Energy	-2087.68400169	Eh
Two Electron Energy	825.58772843	Eh
Potential Energy	-1406.60113181	Eh
Kinetic Energy	701.20075499	Eh
Virial Ratio	2.00598919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.84374	-7.63801	0.20573
y	6.73127	-5.71861	1.01266
z	8.38518	-7.65183	0.73335
μ [Debye]			3.22077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40037682	Eh
Dispersion correction	-0.00658055	Eh
Final Single Point Energy	-705.34180992	Eh
Nuclear Repulsion	556.69589644	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF51_orca
H	-0.583532	1.629952	-1.080885
O	2.147077	1.325482	0.150037
H	2.906423	1.110168	-0.396878
O	0.470922	-1.982554	2.166336
H	-0.242845	-1.480642	1.749518
H	2.248677	0.783269	0.984540
H	0.705047	-2.635488	1.500843
O	0.057708	0.872180	-1.120541
H	0.921790	1.064324	-0.572167
O	-2.011506	2.509985	-0.999095
H	-2.554138	2.032603	-1.634970
H	-2.390575	2.294466	-0.141508
O	2.441393	-0.174268	2.251422
H	1.751290	-0.880344	2.265732
H	2.420124	0.242593	3.114835
B	-0.656960	-0.456316	-0.839195
F	0.289526	-1.445701	-0.935965
F	-1.186691	-0.384477	0.464984
F	-1.673272	-0.567652	-1.753739

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993469
O2	H6	1.000356
O2	H3	0.960251
O4	H7	0.961259
O4	H5	0.967014
O8	B16	1.534538
O8	H9	1.041283
O10	H12	0.962080
O10	H11	0.962642
O13	H15	0.959014
O13	H14	0.987416
B16	F17	1.372619
B16	F18	1.409489
B16	F19	1.371742

Total SCF energy

	Value	Units
Total Energy	-705.40034361	Eh
Nuclear Repulsion	556.65927645	Eh
Electronic Energy	-1262.05962006	Eh
One Electron Energy	-2087.61685704	Eh
Two Electron Energy	825.55723698	Eh
Potential Energy	-1406.59844222	Eh
Kinetic Energy	701.19809861	Eh
Virial Ratio	2.00599295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.82448	-7.62041	0.20407
y	6.71358	-5.71283	1.00075
z	8.40055	-7.66913	0.73142
μ [Debye]			3.19310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40034361	Eh
Dispersion correction	-0.00657906	Eh
Final Single Point Energy	-705.34181463	Eh
Nuclear Repulsion	556.65927645	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF51_orca
H	-0.583148	1.631184	-1.077021
O	2.150024	1.325236	0.146823
H	2.907738	1.109444	-0.402214
O	0.467510	-1.980499	2.171674
H	-0.243483	-1.481309	1.747254
H	2.251881	0.781995	0.980665
H	0.700703	-2.643054	1.516248
O	0.058810	0.874109	-1.119739
H	0.924441	1.065092	-0.572485
O	-2.011872	2.509208	-0.990460
H	-2.553516	2.038281	-1.631798
H	-2.390143	2.282718	-0.135529
O	2.440246	-0.173499	2.249595
H	1.749379	-0.878529	2.264987
H	2.412467	0.249626	3.109443
B	-0.655208	-0.455425	-0.843347
F	0.291777	-1.444194	-0.939780
F	-1.187850	-0.387464	0.459880
F	-1.669309	-0.565329	-1.760856

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993528
O2	H6	1.000389
O2	H3	0.960280
O4	H7	0.960698
O4	H5	0.966868
O8	B16	1.534234
O8	H9	1.041767
O10	H12	0.961922
O10	H11	0.962530
O13	H15	0.958721
O13	H14	0.987219
B16	F17	1.372496
B16	F18	1.409513
B16	F19	1.371970

Total SCF energy

	Value	Units
Total Energy	-705.40028269	Eh
Nuclear Repulsion	556.59207967	Eh
Electronic Energy	-1261.99236237	Eh
One Electron Energy	-2087.48452028	Eh
Two Electron Energy	825.49215791	Eh
Potential Energy	-1406.60201009	Eh
Kinetic Energy	701.20172740	Eh
Virial Ratio	2.00598766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.80933	-7.60540	0.20393
y	6.70407	-5.71155	0.99253
z	8.43541	-7.70194	0.73347
μ [Debye]			3.17946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40028269	Eh
Dispersion correction	-0.00657648	Eh
Final Single Point Energy	-705.34181671	Eh
Nuclear Repulsion	556.59207967	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF51_orca
H	-0.583148	1.631184	-1.077021
O	2.150024	1.325236	0.146823
H	2.907738	1.109444	-0.402214
O	0.467510	-1.980499	2.171674
H	-0.243483	-1.481309	1.747254
H	2.251881	0.781995	0.980665
H	0.700703	-2.643054	1.516248
O	0.058810	0.874109	-1.119739
H	0.924441	1.065092	-0.572485
O	-2.011872	2.509208	-0.990460
H	-2.553516	2.038281	-1.631798
H	-2.390143	2.282718	-0.135529
O	2.440246	-0.173499	2.249595
H	1.749379	-0.878529	2.264987
H	2.412467	0.249626	3.109443
B	-0.655208	-0.455425	-0.843347
F	0.291777	-1.444194	-0.939780
F	-1.187850	-0.387464	0.459880
F	-1.669309	-0.565329	-1.760856

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993528
O2	H6	1.000389
O2	H3	0.960280
O4	H7	0.960698
O4	H5	0.966868
O8	B16	1.534234
O8	H9	1.041767
O10	H12	0.961922
O10	H11	0.962530
O13	H15	0.958721
O13	H14	0.987219
B16	F17	1.372496
B16	F18	1.409513
B16	F19	1.371970

Total SCF energy

	Value	Units
Total Energy	-705.40027498	Eh
Nuclear Repulsion	556.59207967	Eh
Electronic Energy	-1261.99235465	Eh
One Electron Energy	-2087.48401609	Eh
Two Electron Energy	825.49166144	Eh
Potential Energy	-1406.60153347	Eh
Kinetic Energy	701.20125849	Eh
Virial Ratio	2.00598832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.80933	-7.60541	0.20391
y	6.70407	-5.71151	0.99257
z	8.43541	-7.70191	0.73350
μ [Debye]			3.17958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40027498	Eh
Dispersion correction	-0.00657648	Eh
Final Single Point Energy	-705.34180899	Eh
Nuclear Repulsion	556.59207967	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges