/6H2O/6Agua-BF3/gas CONF25

Title:	/6H2O/6Agua-BF3/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498616
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 CONF25_orca
B	0.199216	0.003574	0.887120
F	1.338120	-0.353263	1.600164
F	-0.955817	-0.341183	1.567511
F	0.216698	1.382525	0.628358
O	0.202493	-0.756468	-0.416470
H	1.052455	-0.703078	-0.968339
H	-0.659693	-0.634812	-1.019027
H	-1.522383	2.851812	-1.735855
H	-4.107919	-0.597483	0.555638
H	3.113226	0.168246	0.988424
O	-1.862658	-0.404929	-1.724230
H	-2.563434	-0.798754	-1.160947
O	2.393673	-0.577614	-1.728346
H	2.777805	-1.430098	-1.946977
H	-2.000637	0.564073	-1.665571
H	3.006133	-0.158796	-1.078747
O	-3.491814	-1.283987	0.289048
H	-2.775325	-1.239893	0.932796
O	-1.939021	2.261439	-1.104856
H	-1.302537	2.170765	-0.383609
O	3.750235	0.479401	0.330232
H	3.678909	1.436791	0.357397

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	1.403128
B1	F2	1.390276
B1	O5	1.508980
B1	F3	1.384157
O5	H6	1.014813
O5	H7	1.058886
H8	O19	0.959316
H9	O17	0.960179
H10	O21	0.967375
O11	H15	0.980532
O11	H12	0.981567
O13	H16	0.986151
O13	H14	0.960253
O17	H18	0.964216
O19	H20	0.966194
O21	H22	0.960427

Total SCF energy

	Value	Units
Total Energy	-781.68931428	Eh
Nuclear Repulsion	674.38654086	Eh
Electronic Energy	-1456.07585514	Eh
One Electron Energy	-2427.53592054	Eh
Two Electron Energy	971.46006540	Eh
Potential Energy	-1558.68497655	Eh
Kinetic Energy	776.99566226	Eh
Virial Ratio	2.00604077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81217	2.14216	0.32999
y	0.42900	0.42091	0.84991
z	-11.15216	10.48463	-0.66754
μ [Debye]			2.87218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68931428	Eh
Dispersion correction	-0.00814415	Eh
Final Single Point Energy	-781.6200177	Eh
Nuclear Repulsion	674.38654086	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF25_orca
B	0.200101	0.003581	0.887360
F	1.338339	-0.354023	1.600555
F	-0.955981	-0.339435	1.567138
F	0.219726	1.382734	0.627903
O	0.203114	-0.755629	-0.416159
H	1.053579	-0.703343	-0.967797
H	-0.659066	-0.633150	-1.019096
H	-1.525461	2.851635	-1.737465
H	-4.107902	-0.599664	0.555141
H	3.109987	0.170308	0.990179
O	-1.862255	-0.404926	-1.723268
H	-2.563448	-0.798912	-1.160488
O	2.393379	-0.576606	-1.729663
H	2.776381	-1.429016	-1.948678
H	-2.000101	0.564259	-1.664315
H	3.004830	-0.159803	-1.078003
O	-3.491774	-1.285386	0.289018
H	-2.775715	-1.240411	0.932789
O	-1.938909	2.261337	-1.104689
H	-1.300449	2.172478	-0.385133
O	3.747553	0.477437	0.330982
H	3.681799	1.434791	0.357401

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	1.403484
B1	F2	1.390005
B1	O5	1.508499
B1	F3	1.384299
O5	H6	1.015051
O5	H7	1.059192
H8	O19	0.959060
H9	O17	0.959505
H10	O21	0.967140
O11	H15	0.980712
O11	H12	0.981640
O13	H16	0.986031
O13	H14	0.959823
O17	H18	0.963952
O19	H20	0.966068
O21	H22	0.959973

Total SCF energy

	Value	Units
Total Energy	-781.68933184	Eh
Nuclear Repulsion	674.45928836	Eh
Electronic Energy	-1456.14862020	Eh
One Electron Energy	-2427.68326280	Eh
Two Electron Energy	971.53464261	Eh
Potential Energy	-1558.68902906	Eh
Kinetic Energy	776.99969722	Eh
Virial Ratio	2.00603557

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81941	2.14839	0.32898
y	0.42835	0.42362	0.85197
z	-11.15285	10.48383	-0.66901
μ [Debye]			2.87758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68933184	Eh
Dispersion correction	-0.00814511	Eh
Final Single Point Energy	-781.62002788	Eh
Nuclear Repulsion	674.45928836	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF25_orca
B	0.202306	0.004418	0.887476
F	1.339231	-0.353898	1.601548
F	-0.955036	-0.336485	1.566616
F	0.224657	1.384380	0.627957
O	0.204683	-0.753537	-0.415529
H	1.054578	-0.700263	-0.968642
H	-0.659579	-0.633454	-1.017323
H	-1.532343	2.851977	-1.741937
H	-4.108724	-0.604794	0.554207
H	3.101273	0.172614	0.991769
O	-1.860599	-0.403683	-1.720909
H	-2.561780	-0.799774	-1.159430
O	2.392841	-0.575139	-1.731501
H	2.773943	-1.427616	-1.951673
H	-1.999267	0.565536	-1.659728
H	3.002815	-0.161213	-1.076565
O	-3.491577	-1.288711	0.288167
H	-2.776392	-1.242712	0.932431
O	-1.938458	2.261380	-1.105071
H	-1.295791	2.176973	-0.388887
O	3.743032	0.472294	0.333365
H	3.687922	1.429935	0.357376

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	1.404331
B1	F2	1.389564
B1	O5	1.507423
B1	F3	1.384517
O5	H6	1.015428
O5	H7	1.059965
H8	O19	0.958818
H9	O17	0.958848
H10	O21	0.967036
O11	H15	0.980998
O11	H12	0.981734
O13	H16	0.986075
O13	H14	0.959391
O17	H18	0.963681
O19	H20	0.965953
O21	H22	0.959526

Total SCF energy

	Value	Units
Total Energy	-781.68937024	Eh
Nuclear Repulsion	674.59796878	Eh
Electronic Energy	-1456.28733902	Eh
One Electron Energy	-2427.96804920	Eh
Two Electron Energy	971.68071018	Eh
Potential Energy	-1558.69478842	Eh
Kinetic Energy	777.00541818	Eh
Virial Ratio	2.00602821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84024	2.15904	0.31880
y	0.41973	0.43490	0.85462
z	-11.15815	10.48171	-0.67644
μ [Debye]			2.88646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68937024	Eh
Dispersion correction	-0.00814727	Eh
Final Single Point Energy	-781.62003087	Eh
Nuclear Repulsion	674.59796878	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF25_orca
B	0.203121	0.005891	0.886841
F	1.338752	-0.353563	1.602787
F	-0.955163	-0.333824	1.565028
F	0.227488	1.386236	0.627989
O	0.205472	-0.751916	-0.415613
H	1.055252	-0.699134	-0.969114
H	-0.658992	-0.630237	-1.017706
H	-1.537315	2.851938	-1.745127
H	-4.109949	-0.609186	0.553815
H	3.094623	0.172074	0.991414
O	-1.860174	-0.403607	-1.718740
H	-2.561691	-0.799250	-1.157467
O	2.392549	-0.573333	-1.731826
H	2.771943	-1.426233	-1.954399
H	-1.998049	0.565857	-1.657784
H	3.003386	-0.162152	-1.075709
O	-3.490508	-1.291942	0.288644
H	-2.775864	-1.243927	0.933562
O	-1.938036	2.260404	-1.105490
H	-1.292254	2.179353	-0.391647
O	3.740856	0.468274	0.335386
H	3.692292	1.426476	0.358870

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	1.404618
B1	F2	1.389764
B1	O5	1.506872
B1	F3	1.384545
O5	H6	1.015517
O5	H7	1.060481
H8	O19	0.958971
H9	O17	0.959259
H10	O21	0.967328
O11	H15	0.981114
O11	H12	0.981676
O13	H16	0.986246
O13	H14	0.959644
O17	H18	0.963816
O19	H20	0.966010
O21	H22	0.959719

Total SCF energy

	Value	Units
Total Energy	-781.68942586	Eh
Nuclear Repulsion	674.71352247	Eh
Electronic Energy	-1456.40294833	Eh
One Electron Energy	-2428.20538965	Eh
Two Electron Energy	971.80244132	Eh
Potential Energy	-1558.69210592	Eh
Kinetic Energy	777.00268006	Eh
Virial Ratio	2.00603183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84827	2.16023	0.31196
y	0.41115	0.44808	0.85923
z	-11.16205	10.47661	-0.68545
μ [Debye]			2.90414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68942586	Eh
Dispersion correction	-0.00814967	Eh
Final Single Point Energy	-781.62003063	Eh
Nuclear Repulsion	674.71352247	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF25_orca
B	0.202962	0.008016	0.886066
F	1.338610	-0.350864	1.603291
F	-0.955179	-0.331830	1.564272
F	0.227095	1.388065	0.626671
O	0.206021	-0.750736	-0.415651
H	1.055227	-0.697417	-0.970036
H	-0.659634	-0.630539	-1.017209
H	-1.539683	2.852379	-1.746914
H	-4.111049	-0.612791	0.554402
H	3.091157	0.169510	0.990795
O	-1.859593	-0.402811	-1.717460
H	-2.560265	-0.799869	-1.156092
O	2.392402	-0.571957	-1.732172
H	2.770904	-1.425162	-1.956130
H	-1.998440	0.566521	-1.655858
H	3.004214	-0.162228	-1.075763
O	-3.489335	-1.293818	0.288719
H	-2.774963	-1.244809	0.934129
O	-1.937687	2.259984	-1.106292
H	-1.290456	2.180553	-0.393528
O	3.739988	0.464735	0.336574
H	3.695449	1.423237	0.361900

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	1.404423
B1	F2	1.390289
B1	O5	1.506712
B1	F3	1.384467
O5	H6	1.015547
O5	H7	1.060980
H8	O19	0.959028
H9	O17	0.959642
H10	O21	0.967546
O11	H15	0.981161
O11	H12	0.981698
O13	H16	0.986440
O13	H14	0.959885
O17	H18	0.963993
O19	H20	0.966049
O21	H22	0.959870

Total SCF energy

	Value	Units
Total Energy	-781.68948407	Eh
Nuclear Repulsion	674.80707875	Eh
Electronic Energy	-1456.49656282	Eh
One Electron Energy	-2428.39811745	Eh
Two Electron Energy	971.90155463	Eh
Potential Energy	-1558.69026815	Eh
Kinetic Energy	777.00078408	Eh
Virial Ratio	2.00603436

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84906	2.15495	0.30589
y	0.39317	0.46495	0.85812
z	-11.15838	10.47113	-0.68725
μ [Debye]			2.90060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68948407	Eh
Dispersion correction	-0.00815149	Eh
Final Single Point Energy	-781.62002785	Eh
Nuclear Repulsion	674.80707875	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF25_orca
B	0.202349	0.009823	0.885562
F	1.338384	-0.348252	1.603341
F	-0.955418	-0.330463	1.564055
F	0.225672	1.389480	0.625684
O	0.206127	-0.749700	-0.415813
H	1.055190	-0.695807	-0.970379
H	-0.659991	-0.629981	-1.017346
H	-1.539106	2.852286	-1.747553
H	-4.110887	-0.615032	0.555213
H	3.091113	0.165983	0.990242
O	-1.859780	-0.402761	-1.716819
H	-2.560273	-0.799509	-1.154899
O	2.392392	-0.571292	-1.732841
H	2.771318	-1.424369	-1.956300
H	-1.998433	0.566717	-1.655950
H	3.003887	-0.161125	-1.076271
O	-3.488452	-1.295206	0.289384
H	-2.773949	-1.245310	0.934563
O	-1.938106	2.260186	-1.107419
H	-1.291219	2.179748	-0.394429
O	3.740689	0.462190	0.337169
H	3.696240	1.420542	0.364520

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	1.404113
B1	F2	1.390683
B1	O5	1.506807
B1	F3	1.384403
O5	H6	1.015557
O5	H7	1.061289
H8	O19	0.958934
H9	O17	0.959545
H10	O21	0.967570
O11	H15	0.981233
O11	H12	0.981760
O13	H16	0.986533
O13	H14	0.959822
O17	H18	0.963981
O19	H20	0.966068
O21	H22	0.959772

Total SCF energy

	Value	Units
Total Energy	-781.68949907	Eh
Nuclear Repulsion	674.82211531	Eh
Electronic Energy	-1456.51161438	Eh
One Electron Energy	-2428.42321988	Eh
Two Electron Energy	971.91160550	Eh
Potential Energy	-1558.69014582	Eh
Kinetic Energy	777.00064675	Eh
Virial Ratio	2.00603455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84443	2.14907	0.30463
y	0.37808	0.47807	0.85616
z	-11.15414	10.46824	-0.68590
μ [Debye]			2.89393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68949907	Eh
Dispersion correction	-0.00815244	Eh
Final Single Point Energy	-781.62001782	Eh
Nuclear Repulsion	674.82211531	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF25_orca
B	0.202152	0.011302	0.885410
F	1.337965	-0.347276	1.603526
F	-0.955893	-0.328341	1.563754
F	0.226153	1.390856	0.625414
O	0.206061	-0.748368	-0.415830
H	1.055314	-0.694952	-0.970206
H	-0.660162	-0.628653	-1.017613
H	-1.540446	2.852080	-1.748829
H	-4.109768	-0.616174	0.555687
H	3.090867	0.164958	0.991828
O	-1.859918	-0.402724	-1.716433
H	-2.560066	-0.800386	-1.154590
O	2.392371	-0.569982	-1.733274
H	2.770400	-1.422975	-1.958202
H	-1.999370	0.566678	-1.655395
H	3.004212	-0.161971	-1.075688
O	-3.487865	-1.296392	0.289484
H	-2.773639	-1.247550	0.934930
O	-1.938192	2.259835	-1.108021
H	-1.290631	2.180739	-0.395445
O	3.740830	0.459528	0.338402
H	3.697374	1.417899	0.364804

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	1.404045
B1	F2	1.390806
B1	O5	1.506765
B1	F3	1.384405
O5	H6	1.015587
O5	H7	1.061516
H8	O19	0.958953
H9	O17	0.959335
H10	O21	0.967569
O11	H15	0.981281
O11	H12	0.981840
O13	H16	0.986530
O13	H14	0.959737
O17	H18	0.963901
O19	H20	0.966104
O21	H22	0.959719

Total SCF energy

	Value	Units
Total Energy	-781.68950480	Eh
Nuclear Repulsion	674.83938488	Eh
Electronic Energy	-1456.52888967	Eh
One Electron Energy	-2428.46067520	Eh
Two Electron Energy	971.93178553	Eh
Potential Energy	-1558.69084414	Eh
Kinetic Energy	777.00133934	Eh
Virial Ratio	2.00603366

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84358	2.14601	0.30244
y	0.36542	0.48935	0.85476
z	-11.15385	10.46676	-0.68709
μ [Debye]			2.89161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6895048	Eh
Dispersion correction	-0.00815258	Eh
Final Single Point Energy	-781.62002145	Eh
Nuclear Repulsion	674.83938488	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF25_orca
B	0.202152	0.011302	0.885410
F	1.337965	-0.347276	1.603526
F	-0.955893	-0.328341	1.563754
F	0.226153	1.390856	0.625414
O	0.206061	-0.748368	-0.415830
H	1.055314	-0.694952	-0.970206
H	-0.660162	-0.628653	-1.017613
H	-1.540446	2.852080	-1.748829
H	-4.109768	-0.616174	0.555687
H	3.090867	0.164958	0.991828
O	-1.859918	-0.402724	-1.716433
H	-2.560066	-0.800386	-1.154590
O	2.392371	-0.569982	-1.733274
H	2.770400	-1.422975	-1.958202
H	-1.999370	0.566678	-1.655395
H	3.004212	-0.161971	-1.075688
O	-3.487865	-1.296392	0.289484
H	-2.773639	-1.247550	0.934930
O	-1.938192	2.259835	-1.108021
H	-1.290631	2.180739	-0.395445
O	3.740830	0.459528	0.338402
H	3.697374	1.417899	0.364804

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	1.404045
B1	F2	1.390806
B1	O5	1.506765
B1	F3	1.384405
O5	H6	1.015587
O5	H7	1.061516
H8	O19	0.958953
H9	O17	0.959335
H10	O21	0.967569
O11	H15	0.981281
O11	H12	0.981840
O13	H16	0.986530
O13	H14	0.959737
O17	H18	0.963901
O19	H20	0.966104
O21	H22	0.959719

Total SCF energy

	Value	Units
Total Energy	-781.68950245	Eh
Nuclear Repulsion	674.83938488	Eh
Electronic Energy	-1456.52888733	Eh
One Electron Energy	-2428.46053488	Eh
Two Electron Energy	971.93164755	Eh
Potential Energy	-1558.69073160	Eh
Kinetic Energy	777.00122915	Eh
Virial Ratio	2.00603380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84358	2.14562	0.30204
y	0.36542	0.48940	0.85481
z	-11.15385	10.46667	-0.68718
μ [Debye]			2.89157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68950245	Eh
Dispersion correction	-0.00815258	Eh
Final Single Point Energy	-781.62001911	Eh
Nuclear Repulsion	674.83938488	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