/6H2O/6Agua-BF3/gas CONF38

Title:	/6H2O/6Agua-BF3/gas CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498638
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/gas CONF38_orca
B	0.587178	0.323777	0.406729
F	-0.642650	-0.078962	0.963587
F	0.541431	1.650407	0.053471
F	1.617629	0.057807	1.296912
O	0.839622	-0.491703	-0.843220
H	1.051098	-1.472859	-0.672393
H	0.095330	-0.396200	-1.558624
H	-0.945862	2.750881	-1.896553
H	-2.038969	1.335613	0.900448
H	0.188020	-2.485072	2.611681
O	-1.005926	-0.177235	-2.504434
H	-1.756212	-0.755424	-2.349440
O	1.326156	-2.935259	-0.283375
H	2.224962	-3.211640	-0.476943
H	-1.339103	0.756106	-2.375448
H	1.238850	-2.952685	0.699224
O	-2.537898	2.127164	0.662877
H	-2.091139	2.837669	1.128885
O	-1.776894	2.275202	-1.977204
H	-2.141997	2.267013	-1.066689
O	1.114922	-2.564772	2.372210
H	1.429571	-1.652185	2.330963

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	F4	1.387442
B1	O5	1.513641
B1	F3	1.373620
B1	F2	1.408817
O5	H6	1.018121
O5	H7	1.036771
H8	O19	0.960931
H9	O17	0.965362
H10	O21	0.960649
O11	H12	0.959820
O11	H15	0.999385
O13	H16	0.986624
O13	H14	0.960056
O17	H18	0.959987
O19	H20	0.981022
O21	H22	0.966189

Total SCF energy

	Value	Units
Total Energy	-781.68988813	Eh
Nuclear Repulsion	677.74553696	Eh
Electronic Energy	-1459.43542508	Eh
One Electron Energy	-2434.15743852	Eh
Two Electron Energy	974.72201344	Eh
Potential Energy	-1558.69661580	Eh
Kinetic Energy	777.00672767	Eh
Virial Ratio	2.00602718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.64088	5.59504	-0.04584
y	-4.71657	4.01367	-0.70290
z	-5.24325	5.55174	0.30849
μ [Debye]			1.95460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68988813	Eh
Dispersion correction	-0.0082287	Eh
Final Single Point Energy	-781.62139821	Eh
Nuclear Repulsion	677.74553696	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF38_orca
B	0.586479	0.324131	0.407834
F	-0.642633	-0.079384	0.964996
F	0.540988	1.650635	0.054763
F	1.617443	0.058185	1.297443
O	0.838795	-0.491263	-0.842408
H	1.051512	-1.472151	-0.671812
H	0.093908	-0.396483	-1.557564
H	-0.946175	2.750610	-1.896947
H	-2.039718	1.335355	0.899636
H	0.187950	-2.484770	2.610995
O	-1.005727	-0.176566	-2.505094
H	-1.754906	-0.756613	-2.351043
O	1.326214	-2.934738	-0.283719
H	2.224790	-3.210636	-0.477474
H	-1.341391	0.755621	-2.374383
H	1.239125	-2.952547	0.698876
O	-2.536912	2.128087	0.662764
H	-2.087492	2.837296	1.127568
O	-1.777072	2.275452	-1.977955
H	-2.142113	2.266205	-1.067231
O	1.114643	-2.565431	2.372095
H	1.430412	-1.653347	2.331324

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	F4	1.387450
B1	O5	1.513815
B1	F3	1.373441
B1	F2	1.408535
O5	H6	1.018083
O5	H7	1.036961
H8	O19	0.960587
H9	O17	0.965264
H10	O21	0.960385
O11	H12	0.959925
O11	H15	0.999364
O13	H16	0.986608
O13	H14	0.959739
O17	H18	0.959687
O19	H20	0.981203
O21	H22	0.966059

Total SCF energy

	Value	Units
Total Energy	-781.68989200	Eh
Nuclear Repulsion	677.74346076	Eh
Electronic Energy	-1459.43335277	Eh
One Electron Energy	-2434.14834781	Eh
Two Electron Energy	974.71499504	Eh
Potential Energy	-1558.69941739	Eh
Kinetic Energy	777.00952538	Eh
Virial Ratio	2.00602356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63770	5.59178	-0.04592
y	-4.72121	4.01476	-0.70646
z	-5.25235	5.55998	0.30764
μ [Debye]			1.96201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.689892	Eh
Dispersion correction	-0.00822911	Eh
Final Single Point Energy	-781.62141611	Eh
Nuclear Repulsion	677.74346076	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF38_orca
B	0.585885	0.324260	0.408999
F	-0.642980	-0.079564	0.965954
F	0.540775	1.650795	0.056423
F	1.616959	0.057929	1.298400
O	0.838183	-0.490798	-0.841660
H	1.050934	-1.471716	-0.671548
H	0.093906	-0.395519	-1.557502
H	-0.947392	2.750031	-1.898736
H	-2.040464	1.335025	0.899922
H	0.187854	-2.484943	2.610239
O	-1.005819	-0.177087	-2.505085
H	-1.755538	-0.756329	-2.350447
O	1.326652	-2.934244	-0.284109
H	2.225327	-3.209601	-0.477739
H	-1.340532	0.755730	-2.375971
H	1.239181	-2.952616	0.698427
O	-2.535949	2.128635	0.662677
H	-2.084064	2.837196	1.125963
O	-1.778078	2.274396	-1.978264
H	-2.142400	2.266594	-1.067211
O	1.114578	-2.566157	2.371919
H	1.431104	-1.654367	2.332010

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	F4	1.387472
B1	O5	1.513975
B1	F3	1.373332
B1	F2	1.408326
O5	H6	1.018038
O5	H7	1.037042
H8	O19	0.960517
H9	O17	0.965198
H10	O21	0.960317
O11	H12	0.959955
O11	H15	0.999425
O13	H16	0.986593
O13	H14	0.959651
O17	H18	0.959632
O19	H20	0.981228
O21	H22	0.965993

Total SCF energy

	Value	Units
Total Energy	-781.68991336	Eh
Nuclear Repulsion	677.74618406	Eh
Electronic Energy	-1459.43609742	Eh
One Electron Energy	-2434.15526974	Eh
Two Electron Energy	974.71917232	Eh
Potential Energy	-1558.70140252	Eh
Kinetic Energy	777.01148916	Eh
Virial Ratio	2.00602105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63306	5.58816	-0.04489
y	-4.71949	4.01579	-0.70370
z	-5.26403	5.56797	0.30394
μ [Debye]			1.95170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68991336	Eh
Dispersion correction	-0.00822905	Eh
Final Single Point Energy	-781.6214468	Eh
Nuclear Repulsion	677.74618406	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF38_orca
B	0.586010	0.324199	0.409120
F	-0.642908	-0.079427	0.966239
F	0.540521	1.650774	0.056485
F	1.617114	0.058031	1.298544
O	0.838075	-0.490770	-0.841630
H	1.050669	-1.471717	-0.671549
H	0.093892	-0.395411	-1.557448
H	-0.947015	2.749853	-1.898379
H	-2.038747	1.335845	0.899959
H	0.188180	-2.485924	2.610756
O	-1.005817	-0.177034	-2.504995
H	-1.755318	-0.756773	-2.351443
O	1.326521	-2.934325	-0.284053
H	2.225146	-3.210163	-0.478133
H	-1.340934	0.755603	-2.375484
H	1.239468	-2.952536	0.698511
O	-2.535459	2.128507	0.662034
H	-2.085899	2.837867	1.126694
O	-1.778102	2.274653	-1.978528
H	-2.142771	2.266567	-1.067687
O	1.115052	-2.566188	2.372088
H	1.430443	-1.653984	2.331563

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	F4	1.387478
B1	O5	1.513964
B1	F3	1.373398
B1	F2	1.408380
O5	H6	1.018028
O5	H7	1.036965
H8	O19	0.960700
H9	O17	0.965217
H10	O21	0.960467
O11	H12	0.959910
O11	H15	0.999444
O13	H16	0.986581
O13	H14	0.959834
O17	H18	0.959794
O19	H20	0.981163
O21	H22	0.966038

Total SCF energy

	Value	Units
Total Energy	-781.68985034	Eh
Nuclear Repulsion	677.74013842	Eh
Electronic Energy	-1459.42998876	Eh
One Electron Energy	-2434.14388195	Eh
Two Electron Energy	974.71389319	Eh
Potential Energy	-1558.69871619	Eh
Kinetic Energy	777.00886584	Eh
Virial Ratio	2.00602436

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63437	5.58799	-0.04638
y	-4.72010	4.01562	-0.70448
z	-5.26470	5.56942	0.30473
μ [Debye]			1.95454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68985034	Eh
Dispersion correction	-0.0082288	Eh
Final Single Point Energy	-781.62137243	Eh
Nuclear Repulsion	677.74013842	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF38_orca
B	0.585743	0.324284	0.409564
F	-0.643152	-0.079362	0.966756
F	0.540116	1.650907	0.057000
F	1.616925	0.058030	1.298892
O	0.837778	-0.490546	-0.841306
H	1.050769	-1.471421	-0.671331
H	0.093465	-0.395524	-1.556994
H	-0.947596	2.750233	-1.898608
H	-2.039487	1.335836	0.899053
H	0.188017	-2.485684	2.610542
O	-1.005684	-0.176995	-2.505119
H	-1.754860	-0.757214	-2.351933
O	1.326746	-2.934211	-0.284310
H	2.225575	-3.209733	-0.478210
H	-1.341360	0.755385	-2.375183
H	1.239407	-2.952682	0.698220
O	-2.535488	2.129388	0.662361
H	-2.083455	2.837988	1.125923
O	-1.778438	2.274462	-1.978635
H	-2.142856	2.265873	-1.067686
O	1.114872	-2.566677	2.371853
H	1.431087	-1.654688	2.331811

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	F4	1.387491
B1	O5	1.513983
B1	F3	1.373431
B1	F2	1.408395
O5	H6	1.018024
O5	H7	1.036938
H8	O19	0.960761
H9	O17	0.965280
H10	O21	0.960517
O11	H12	0.959888
O11	H15	0.999447
O13	H16	0.986577
O13	H14	0.959897
O17	H18	0.959863
O19	H20	0.981174
O21	H22	0.966084

Total SCF energy

	Value	Units
Total Energy	-781.68990760	Eh
Nuclear Repulsion	677.71999855	Eh
Electronic Energy	-1459.40990615	Eh
One Electron Energy	-2434.10244960	Eh
Two Electron Energy	974.69254346	Eh
Potential Energy	-1558.69881120	Eh
Kinetic Energy	777.00890360	Eh
Virial Ratio	2.00602439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63080	5.58674	-0.04405
y	-4.72172	4.01585	-0.70587
z	-5.26921	5.57243	0.30322
μ [Debye]			1.95592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6899076	Eh
Dispersion correction	-0.00822882	Eh
Final Single Point Energy	-781.62143663	Eh
Nuclear Repulsion	677.71999855	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF38_orca
B	0.585440	0.324352	0.409965
F	-0.643437	-0.079465	0.967041
F	0.539971	1.651036	0.057581
F	1.616621	0.057866	1.299184
O	0.837587	-0.490377	-0.840945
H	1.050796	-1.471213	-0.671128
H	0.093305	-0.395457	-1.556738
H	-0.947804	2.750186	-1.899761
H	-2.039473	1.336038	0.900052
H	0.188158	-2.486302	2.610080
O	-1.005818	-0.177320	-2.505008
H	-1.755231	-0.757036	-2.350995
O	1.326902	-2.934104	-0.284468
H	2.225620	-3.209390	-0.478710
H	-1.341077	0.755306	-2.375823
H	1.239937	-2.952823	0.698086
O	-2.534940	2.129458	0.661865
H	-2.083553	2.838285	1.125506
O	-1.778419	2.274107	-1.979008
H	-2.142524	2.266432	-1.067876
O	1.115062	-2.566996	2.371801
H	1.431001	-1.654934	2.331962

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	F4	1.387465
B1	O5	1.513981
B1	F3	1.373438
B1	F2	1.408382
O5	H6	1.018005
O5	H7	1.036979
H8	O19	0.960652
H9	O17	0.965265
H10	O21	0.960437
O11	H12	0.959901
O11	H15	0.999439
O13	H16	0.986573
O13	H14	0.959795
O17	H18	0.959765
O19	H20	0.981220
O21	H22	0.966055

Total SCF energy

	Value	Units
Total Energy	-781.68989163	Eh
Nuclear Repulsion	677.72544282	Eh
Electronic Energy	-1459.41533445	Eh
One Electron Energy	-2434.11479689	Eh
Two Electron Energy	974.69946244	Eh
Potential Energy	-1558.69951233	Eh
Kinetic Energy	777.00962070	Eh
Virial Ratio	2.00602344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62913	5.58406	-0.04507
y	-4.72046	4.01655	-0.70391
z	-5.27218	5.57558	0.30340
μ [Debye]			1.95168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68989163	Eh
Dispersion correction	-0.00822861	Eh
Final Single Point Energy	-781.62142271	Eh
Nuclear Repulsion	677.72544282	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF38_orca
B	0.585283	0.324380	0.410374
F	-0.643638	-0.079368	0.967359
F	0.539953	1.651104	0.058160
F	1.616409	0.057733	1.299604
O	0.837411	-0.490235	-0.840618
H	1.050412	-1.471137	-0.671057
H	0.093441	-0.394963	-1.556695
H	-0.947819	2.749622	-1.900005
H	-2.039113	1.336439	0.899428
H	0.188498	-2.486930	2.610220
O	-1.005906	-0.177350	-2.504726
H	-1.755267	-0.757351	-2.351476
O	1.327163	-2.933997	-0.284659
H	2.225950	-3.209178	-0.478665
H	-1.341490	0.755187	-2.375662
H	1.239837	-2.952931	0.697856
O	-2.534885	2.129835	0.661895
H	-2.082914	2.838607	1.125047
O	-1.778756	2.274120	-1.979232
H	-2.142789	2.266579	-1.068062
O	1.115355	-2.567331	2.371683
H	1.430989	-1.655184	2.331892

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	F4	1.387462
B1	O5	1.513984
B1	F3	1.373429
B1	F2	1.408365
O5	H6	1.017983
O5	H7	1.036983
H8	O19	0.960643
H9	O17	0.965240
H10	O21	0.960431
O11	H12	0.959911
O11	H15	0.999450
O13	H16	0.986570
O13	H14	0.959782
O17	H18	0.959763
O19	H20	0.981228
O21	H22	0.966033

Total SCF energy

	Value	Units
Total Energy	-781.68989254	Eh
Nuclear Repulsion	677.71500557	Eh
Electronic Energy	-1459.40489811	Eh
One Electron Energy	-2434.09271736	Eh
Two Electron Energy	974.68781924	Eh
Potential Energy	-1558.69968783	Eh
Kinetic Energy	777.00979529	Eh
Virial Ratio	2.00602322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62766	5.58316	-0.04450
y	-4.72104	4.01641	-0.70463
z	-5.27673	5.57818	0.30145
μ [Debye]			1.95133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68989254	Eh
Dispersion correction	-0.00822851	Eh
Final Single Point Energy	-781.62142446	Eh
Nuclear Repulsion	677.71500557	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF38_orca
B	0.585283	0.324380	0.410374
F	-0.643638	-0.079368	0.967359
F	0.539953	1.651104	0.058160
F	1.616409	0.057733	1.299604
O	0.837411	-0.490235	-0.840618
H	1.050412	-1.471137	-0.671057
H	0.093441	-0.394963	-1.556695
H	-0.947819	2.749622	-1.900005
H	-2.039113	1.336439	0.899428
H	0.188498	-2.486930	2.610220
O	-1.005906	-0.177350	-2.504726
H	-1.755267	-0.757351	-2.351476
O	1.327163	-2.933997	-0.284659
H	2.225950	-3.209178	-0.478665
H	-1.341490	0.755187	-2.375662
H	1.239837	-2.952931	0.697856
O	-2.534885	2.129835	0.661895
H	-2.082914	2.838607	1.125047
O	-1.778756	2.274120	-1.979232
H	-2.142789	2.266579	-1.068062
O	1.115355	-2.567331	2.371683
H	1.430989	-1.655184	2.331892

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	F4	1.387462
B1	O5	1.513984
B1	F3	1.373429
B1	F2	1.408365
O5	H6	1.017983
O5	H7	1.036983
H8	O19	0.960643
H9	O17	0.965240
H10	O21	0.960431
O11	H12	0.959911
O11	H15	0.999450
O13	H16	0.986570
O13	H14	0.959782
O17	H18	0.959763
O19	H20	0.981228
O21	H22	0.966033

Total SCF energy

	Value	Units
Total Energy	-781.68988832	Eh
Nuclear Repulsion	677.71500557	Eh
Electronic Energy	-1459.40489389	Eh
One Electron Energy	-2434.09270019	Eh
Two Electron Energy	974.68780631	Eh
Potential Energy	-1558.69958322	Eh
Kinetic Energy	777.00969490	Eh
Virial Ratio	2.00602334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62766	5.58314	-0.04452
y	-4.72104	4.01640	-0.70464
z	-5.27673	5.57828	0.30155
μ [Debye]			1.95146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68988832	Eh
Dispersion correction	-0.00822851	Eh
Final Single Point Energy	-781.62142023	Eh
Nuclear Repulsion	677.71500557	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges