/7H2O/7H2O-BF3/gas CONF39

Title:	/7H2O/7H2O-BF3/gas CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496565
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF39_orca
O	0.337678	2.182029	1.133070
H	0.933115	1.385242	1.381682
H	0.452865	2.352763	0.112604
H	1.960099	-0.388325	0.908347
O	2.549234	0.938256	-2.180795
H	2.521711	0.090943	-1.695957
O	-1.886330	1.054613	1.188908
H	-0.627324	1.820268	1.242995
H	2.608885	0.721833	-3.112591
H	-2.549143	1.103280	1.880064
O	1.565236	0.021998	1.700492
H	0.778888	-0.515188	1.872687
O	0.147585	-2.804225	-0.814601
H	-0.433525	-2.454961	-1.497366
H	-0.301825	-2.554510	0.004661
O	0.494018	2.416777	-1.358008
H	1.281792	1.930470	-1.706601
H	-0.269652	1.893909	-1.626424
O	2.338592	-1.326659	-0.651590
H	3.082097	-1.926922	-0.561943
H	1.530206	-1.891719	-0.775130
B	-1.826109	-0.252516	0.537267
F	-1.006774	-1.152423	1.312693
F	-3.065754	-0.821237	0.387732
F	-1.182370	-0.071400	-0.695274

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.041042
O1	H8	1.036428
O1	H2	1.025292
H4	O11	0.975590
O5	H6	0.976609
O5	H9	0.958458
O7	H10	0.958846
O7	B22	1.461796
O11	H12	0.967762
O13	H15	0.967221
O13	H14	0.962207
O16	H17	0.989242
O16	H18	0.963654
O19	H20	0.959767
O19	H21	0.994003
B22	F25	1.402270
B22	F24	1.372051
B22	F23	1.443062

Total SCF energy

	Value	Units
Total Energy	-857.98230604	Eh
Nuclear Repulsion	817.75906751	Eh
Electronic Energy	-1675.74137354	Eh
One Electron Energy	-2818.94856314	Eh
Two Electron Energy	1143.20718960	Eh
Potential Energy	-1710.76993185	Eh
Kinetic Energy	852.78762582	Eh
Virial Ratio	2.00609141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61149	-16.27644	1.33505
y	3.60664	-4.23138	-0.62474
z	-4.98342	4.11356	-0.86987
μ [Debye]			4.35035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98230604	Eh
Dispersion correction	-0.01019272	Eh
Final Single Point Energy	-857.90156152	Eh
Nuclear Repulsion	817.75906751	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF39_orca
O	0.338828	2.183034	1.132501
H	0.933793	1.386899	1.382385
H	0.454893	2.352991	0.111881
H	1.960970	-0.388814	0.907575
O	2.546961	0.938777	-2.179469
H	2.521862	0.091236	-1.694921
O	-1.885851	1.054890	1.187909
H	-0.625655	1.821229	1.242198
H	2.611134	0.723362	-3.110794
H	-2.547999	1.104862	1.879809
O	1.565873	0.021511	1.699597
H	0.779102	-0.515088	1.871441
O	0.147371	-2.803140	-0.816417
H	-0.432294	-2.450845	-1.498065
H	-0.303086	-2.555985	0.002859
O	0.491209	2.415699	-1.358519
H	1.280137	1.931739	-1.707991
H	-0.270480	1.889030	-1.624000
O	2.338379	-1.327152	-0.651384
H	3.082731	-1.926318	-0.562024
H	1.531026	-1.894249	-0.772770
B	-1.826873	-0.253533	0.537724
F	-1.008720	-1.152901	1.314846
F	-3.067806	-0.820496	0.387575
F	-1.182306	-0.074440	-0.695054

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.041164
O1	H8	1.035936
O1	H2	1.024820
H4	O11	0.975586
O5	H6	0.976597
O5	H9	0.958065
O7	H10	0.958991
O7	B22	1.462255
O11	H12	0.967718
O13	H15	0.967063
O13	H14	0.961648
O16	H17	0.989321
O16	H18	0.963343
O19	H20	0.959711
O19	H21	0.994059
B22	F25	1.402598
B22	F24	1.372555
B22	F23	1.442968

Total SCF energy

	Value	Units
Total Energy	-857.98229118	Eh
Nuclear Repulsion	817.71957519	Eh
Electronic Energy	-1675.70186637	Eh
One Electron Energy	-2818.86919494	Eh
Two Electron Energy	1143.16732856	Eh
Potential Energy	-1710.76956729	Eh
Kinetic Energy	852.78727611	Eh
Virial Ratio	2.00609181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62947	-16.28089	1.34858
y	3.61516	-4.23732	-0.62217
z	-4.98512	4.11651	-0.86861
μ [Debye]			4.37326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98229118	Eh
Dispersion correction	-0.01019278	Eh
Final Single Point Energy	-857.9015682	Eh
Nuclear Repulsion	817.71957519	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF39_orca
O	0.342260	2.185946	1.130373
H	0.937530	1.390734	1.376594
H	0.453796	2.358051	0.108950
H	1.963316	-0.391997	0.907005
O	2.544201	0.940249	-2.174339
H	2.517114	0.090971	-1.693127
O	-1.884756	1.056505	1.185416
H	-0.620162	1.823263	1.242285
H	2.619474	0.729564	-3.105382
H	-2.544529	1.109765	1.879620
O	1.567249	0.019844	1.697776
H	0.779211	-0.514806	1.869159
O	0.148985	-2.800888	-0.821475
H	-0.426221	-2.437382	-1.500137
H	-0.304331	-2.561982	-0.001666
O	0.484189	2.411216	-1.360007
H	1.275600	1.931102	-1.709602
H	-0.273285	1.874659	-1.616903
O	2.339993	-1.328633	-0.649125
H	3.083132	-1.929607	-0.562617
H	1.531487	-1.894782	-0.770564
B	-1.829444	-0.255485	0.539688
F	-1.014967	-1.153857	1.320774
F	-3.073688	-0.817685	0.388122
F	-1.182953	-0.082456	-0.694007

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.041809
O1	H8	1.034562
O1	H2	1.023393
H4	O11	0.975603
O5	H6	0.976510
O5	H9	0.957546
O7	H10	0.959196
O7	B22	1.463332
O11	H12	0.967588
O13	H15	0.966777
O13	H14	0.961031
O16	H17	0.989473
O16	H18	0.963149
O19	H20	0.959640
O19	H21	0.994462
B22	F25	1.403529
B22	F24	1.373748
B22	F23	1.442408

Total SCF energy

	Value	Units
Total Energy	-857.98223896	Eh
Nuclear Repulsion	817.55663815	Eh
Electronic Energy	-1675.53887711	Eh
One Electron Energy	-2818.53552660	Eh
Two Electron Energy	1142.99664950	Eh
Potential Energy	-1710.76831894	Eh
Kinetic Energy	852.78607999	Eh
Virial Ratio	2.00609316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67149	-16.29911	1.37238
y	3.63543	-4.24955	-0.61412
z	-5.00091	4.12778	-0.87313
μ [Debye]			4.41932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98223896	Eh
Dispersion correction	-0.01019414	Eh
Final Single Point Energy	-857.90157809	Eh
Nuclear Repulsion	817.55663815	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF39_orca
O	0.343098	2.187036	1.129365
H	0.936899	1.392522	1.380512
H	0.456766	2.354237	0.106867
H	1.962897	-0.392886	0.905589
O	2.543275	0.941204	-2.172542
H	2.520043	0.092051	-1.690843
O	-1.884835	1.057919	1.184654
H	-0.619784	1.825773	1.239946
H	2.624843	0.730965	-3.103547
H	-2.542976	1.111363	1.880185
O	1.567636	0.019541	1.696500
H	0.779796	-0.514842	1.869348
O	0.149246	-2.799834	-0.824729
H	-0.425895	-2.429062	-1.500461
H	-0.302631	-2.566180	-0.002512
O	0.480037	2.407876	-1.360638
H	1.271560	1.928361	-1.710867
H	-0.277265	1.868893	-1.614337
O	2.340812	-1.329478	-0.649663
H	3.084000	-1.930489	-0.562746
H	1.532162	-1.895402	-0.771641
B	-1.830486	-0.254719	0.540742
F	-1.016631	-1.152952	1.321493
F	-3.074925	-0.816245	0.389872
F	-1.184444	-0.083334	-0.693777

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042295
O1	H8	1.034350
O1	H2	1.023194
H4	O11	0.975637
O5	H6	0.976542
O5	H9	0.957927
O7	H10	0.959046
O7	B22	1.463077
O11	H12	0.967540
O13	H15	0.966865
O13	H14	0.961703
O16	H17	0.989497
O16	H18	0.963521
O19	H20	0.959738
O19	H21	0.994517
B22	F25	1.403845
B22	F24	1.373573
B22	F23	1.441789

Total SCF energy

	Value	Units
Total Energy	-857.98224882	Eh
Nuclear Repulsion	817.57183459	Eh
Electronic Energy	-1675.55408341	Eh
One Electron Energy	-2818.56974305	Eh
Two Electron Energy	1143.01565964	Eh
Potential Energy	-1710.76652330	Eh
Kinetic Energy	852.78427448	Eh
Virial Ratio	2.00609530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.69068	-16.30522	1.38547
y	3.62966	-4.24524	-0.61557
z	-5.00122	4.13406	-0.86716
μ [Debye]			4.43936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98224882	Eh
Dispersion correction	-0.01019488	Eh
Final Single Point Energy	-857.90158327	Eh
Nuclear Repulsion	817.57183459	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF39_orca
O	0.343361	2.186644	1.128615
H	0.937932	1.391774	1.377213
H	0.452859	2.353347	0.104906
H	1.963097	-0.394433	0.906707
O	2.544218	0.941458	-2.171327
H	2.523601	0.092070	-1.689868
O	-1.885489	1.059511	1.184690
H	-0.619524	1.825453	1.241383
H	2.629402	0.731924	-3.102416
H	-2.542550	1.111992	1.881118
O	1.567800	0.019384	1.696935
H	0.779964	-0.514636	1.870652
O	0.148730	-2.797444	-0.828375
H	-0.428286	-2.421441	-1.500277
H	-0.300687	-2.569227	-0.003238
O	0.477061	2.403631	-1.360991
H	1.269172	1.924127	-1.709986
H	-0.280389	1.864202	-1.614162
O	2.341987	-1.329963	-0.650341
H	3.086227	-1.929628	-0.562523
H	1.534254	-1.896923	-0.772737
B	-1.831234	-0.252744	0.541510
F	-1.016757	-1.150650	1.320897
F	-3.074946	-0.814885	0.392338
F	-1.186608	-0.081218	-0.693985

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042957
O1	H8	1.034564
O1	H2	1.023296
H4	O11	0.975687
O5	H6	0.976569
O5	H9	0.958169
O7	H10	0.958903
O7	B22	1.462408
O11	H12	0.967492
O13	H15	0.966907
O13	H14	0.962174
O16	H17	0.989526
O16	H18	0.963748
O19	H20	0.959793
O19	H21	0.994413
B22	F25	1.404070
B22	F24	1.372980
B22	F23	1.441198

Total SCF energy

	Value	Units
Total Energy	-857.98227981	Eh
Nuclear Repulsion	817.66445686	Eh
Electronic Energy	-1675.64673667	Eh
One Electron Energy	-2818.75978392	Eh
Two Electron Energy	1143.11304725	Eh
Potential Energy	-1710.76754761	Eh
Kinetic Energy	852.78526780	Eh
Virial Ratio	2.00609416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70138	-16.31002	1.39136
y	3.61112	-4.23270	-0.62158
z	-5.00126	4.13809	-0.86317
μ [Debye]			4.45164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98227981	Eh
Dispersion correction	-0.01019575	Eh
Final Single Point Energy	-857.90158535	Eh
Nuclear Repulsion	817.66445686	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF39_orca
O	0.343361	2.186644	1.128615
H	0.937932	1.391774	1.377213
H	0.452859	2.353347	0.104906
H	1.963097	-0.394433	0.906707
O	2.544218	0.941458	-2.171327
H	2.523601	0.092070	-1.689868
O	-1.885489	1.059511	1.184690
H	-0.619524	1.825453	1.241383
H	2.629402	0.731924	-3.102416
H	-2.542550	1.111992	1.881118
O	1.567800	0.019384	1.696935
H	0.779964	-0.514636	1.870652
O	0.148730	-2.797444	-0.828375
H	-0.428286	-2.421441	-1.500277
H	-0.300687	-2.569227	-0.003238
O	0.477061	2.403631	-1.360991
H	1.269172	1.924127	-1.709986
H	-0.280389	1.864202	-1.614162
O	2.341987	-1.329963	-0.650341
H	3.086227	-1.929628	-0.562523
H	1.534254	-1.896923	-0.772737
B	-1.831234	-0.252744	0.541510
F	-1.016757	-1.150650	1.320897
F	-3.074946	-0.814885	0.392338
F	-1.186608	-0.081218	-0.693985

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042957
O1	H8	1.034564
O1	H2	1.023296
H4	O11	0.975687
O5	H6	0.976569
O5	H9	0.958169
O7	H10	0.958903
O7	B22	1.462408
O11	H12	0.967492
O13	H15	0.966907
O13	H14	0.962174
O16	H17	0.989526
O16	H18	0.963748
O19	H20	0.959793
O19	H21	0.994413
B22	F25	1.404070
B22	F24	1.372980
B22	F23	1.441198

Total SCF energy

	Value	Units
Total Energy	-857.98227204	Eh
Nuclear Repulsion	817.66445686	Eh
Electronic Energy	-1675.64672889	Eh
One Electron Energy	-2818.75945465	Eh
Two Electron Energy	1143.11272575	Eh
Potential Energy	-1710.76703588	Eh
Kinetic Energy	852.78476384	Eh
Virial Ratio	2.00609475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70138	-16.31002	1.39136
y	3.61112	-4.23266	-0.62154
z	-5.00126	4.13803	-0.86323
μ [Debye]			4.45168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98227204	Eh
Dispersion correction	-0.01019575	Eh
Final Single Point Energy	-857.90157757	Eh
Nuclear Repulsion	817.66445686	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