/7H2O/7H2O-BF3/gas CONF11

Title:	/7H2O/7H2O-BF3/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496469
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF11_orca
O	0.824596	1.653774	1.232011
H	1.420301	0.861317	1.555197
H	1.139492	1.914741	0.276127
H	1.538698	-1.096732	2.036240
O	-0.577684	1.735169	-2.723833
H	-1.116511	1.017032	-2.366303
O	-1.357693	0.454590	0.897266
H	-0.111072	1.252147	1.130057
H	-1.174287	2.481218	-2.808680
H	-2.216273	0.786760	1.166048
O	2.175169	-0.364682	1.863967
H	2.623097	-0.599732	1.037347
O	0.315561	-2.321093	2.263814
H	-0.192213	-2.138987	3.057407
H	-0.338260	-2.317144	1.552351
O	1.575366	2.125119	-1.119884
H	2.165868	1.385520	-1.321098
H	0.809842	2.026071	-1.732474
O	2.602839	-0.625580	-0.981914
H	1.663939	-0.855812	-1.020315
H	3.059703	-1.240446	-1.558371
B	-1.447536	-0.559012	-0.153504
F	-1.903920	-1.776341	0.354442
F	-2.280256	-0.126799	-1.190660
F	-0.142269	-0.747714	-0.665046

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	H2	1.042738
O1	H3	1.039701
O1	H8	1.023315
H4	O11	0.985226
O5	H6	0.966376
O5	H9	0.959022
O7	H10	0.959031
O7	B22	1.462730
O11	H12	0.969117
O13	H14	0.959576
O13	H15	0.966270
O16	H17	0.967567
O16	H18	0.985446
O19	H21	0.958691
O19	H20	0.967478
B22	F23	1.395774
B22	F25	1.414569
B22	F24	1.398543

Total SCF energy

	Value	Units
Total Energy	-857.98163861	Eh
Nuclear Repulsion	823.48575913	Eh
Electronic Energy	-1681.46739773	Eh
One Electron Energy	-2830.53903950	Eh
Two Electron Energy	1149.07164177	Eh
Potential Energy	-1710.77680735	Eh
Kinetic Energy	852.79516875	Eh
Virial Ratio	2.00608173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.86269	-13.73276	0.12993
y	6.69874	-6.37911	0.31963
z	2.78328	-2.85572	-0.07244
μ [Debye]			0.89612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98163861	Eh
Dispersion correction	-0.01036978	Eh
Final Single Point Energy	-857.90136692	Eh
Nuclear Repulsion	823.48575913	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF11_orca
O	0.825044	1.653841	1.232665
H	1.417282	0.859790	1.558002
H	1.144507	1.914044	0.278039
H	1.539313	-1.099264	2.035607
O	-0.578495	1.735539	-2.725147
H	-1.117195	1.017986	-2.366256
O	-1.358517	0.456437	0.895990
H	-0.110939	1.254683	1.126821
H	-1.174070	2.481971	-2.810698
H	-2.217197	0.788359	1.165022
O	2.174741	-0.366170	1.863967
H	2.623220	-0.599725	1.037355
O	0.315035	-2.322198	2.264625
H	-0.192780	-2.139436	3.057667
H	-0.338442	-2.316891	1.553256
O	1.574567	2.126037	-1.120006
H	2.165496	1.386926	-1.321806
H	0.808460	2.026555	-1.731868
O	2.602993	-0.625620	-0.982320
H	1.663916	-0.854940	-1.022217
H	3.059895	-1.239751	-1.559485
B	-1.447126	-0.559549	-0.152509
F	-1.902433	-1.776551	0.357576
F	-2.279543	-0.130156	-1.191536
F	-0.141233	-0.748533	-0.662550

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	H2	1.042644
O1	H3	1.039747
O1	H8	1.023032
H4	O11	0.985219
O5	H6	0.966376
O5	H9	0.958744
O7	H10	0.959105
O7	B22	1.462679
O11	H12	0.969004
O13	H14	0.959267
O13	H15	0.965974
O16	H17	0.967577
O16	H18	0.985491
O19	H21	0.958664
O19	H20	0.967494
B22	F23	1.395917
B22	F25	1.414642
B22	F24	1.398883

Total SCF energy

	Value	Units
Total Energy	-857.98161489	Eh
Nuclear Repulsion	823.40067400	Eh
Electronic Energy	-1681.38228889	Eh
One Electron Energy	-2830.36835773	Eh
Two Electron Energy	1148.98606884	Eh
Potential Energy	-1710.77613190	Eh
Kinetic Energy	852.79451701	Eh
Virial Ratio	2.00608247

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.85751	-13.72649	0.13102
y	6.71109	-6.38447	0.32662
z	2.77073	-2.84567	-0.07495
μ [Debye]			0.91457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98161489	Eh
Dispersion correction	-0.01036707	Eh
Final Single Point Energy	-857.9013669	Eh
Nuclear Repulsion	823.400674	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF11_orca
O	0.825875	1.653772	1.233280
H	1.419315	0.859761	1.556018
H	1.141667	1.914682	0.277700
H	1.538444	-1.100420	2.036268
O	-0.578986	1.736077	-2.725479
H	-1.118052	1.018755	-2.366727
O	-1.359442	0.458644	0.894372
H	-0.110147	1.254713	1.130096
H	-1.173792	2.482708	-2.812829
H	-2.218274	0.790152	1.163521
O	2.174246	-0.367821	1.863948
H	2.622402	-0.601829	1.037406
O	0.314494	-2.323358	2.265473
H	-0.193284	-2.140349	3.058296
H	-0.338913	-2.317261	1.554224
O	1.574502	2.126664	-1.119891
H	2.165748	1.387803	-1.321657
H	0.808816	2.027355	-1.732339
O	2.603151	-0.624512	-0.983854
H	1.664303	-0.854953	-1.022692
H	3.060208	-1.238761	-1.560746
B	-1.446451	-0.559763	-0.151751
F	-1.901012	-1.776353	0.360368
F	-2.278455	-0.133400	-1.192726
F	-0.139864	-0.748922	-0.660089

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	H2	1.042489
O1	H3	1.039679
O1	H8	1.022757
H4	O11	0.985210
O5	H6	0.966357
O5	H9	0.958583
O7	H10	0.959130
O7	B22	1.462565
O11	H12	0.968904
O13	H14	0.959114
O13	H15	0.965843
O16	H17	0.967573
O16	H18	0.985510
O19	H21	0.958649
O19	H20	0.967495
B22	F23	1.396060
B22	F25	1.414694
B22	F24	1.399159

Total SCF energy

	Value	Units
Total Energy	-857.98160463	Eh
Nuclear Repulsion	823.34316996	Eh
Electronic Energy	-1681.32477460	Eh
One Electron Energy	-2830.25585931	Eh
Two Electron Energy	1148.93108472	Eh
Potential Energy	-1710.77569428	Eh
Kinetic Energy	852.79408964	Eh
Virial Ratio	2.00608296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84787	-13.71840	0.12947
y	6.71837	-6.38856	0.32981
z	2.76105	-2.83670	-0.07565
μ [Debye]			0.92089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98160463	Eh
Dispersion correction	-0.01036459	Eh
Final Single Point Energy	-857.90137366	Eh
Nuclear Repulsion	823.34316996	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF11_orca
O	0.826442	1.653594	1.233540
H	1.419297	0.859155	1.556054
H	1.142018	1.914736	0.278026
H	1.537674	-1.100853	2.036677
O	-0.578996	1.736095	-2.724731
H	-1.118818	1.018825	-2.367113
O	-1.360036	0.460173	0.893125
H	-0.109789	1.255469	1.130111
H	-1.173841	2.482668	-2.814401
H	-2.219036	0.790964	1.162312
O	2.173879	-0.368764	1.863546
H	2.621584	-0.603494	1.036924
O	0.314123	-2.323658	2.266524
H	-0.193436	-2.141341	3.059963
H	-0.339822	-2.318054	1.555352
O	1.574642	2.126898	-1.119522
H	2.165416	1.387895	-1.322109
H	0.808582	2.028161	-1.731416
O	2.603578	-0.623543	-0.985166
H	1.664779	-0.854280	-1.023284
H	3.060409	-1.237681	-1.562385
B	-1.445702	-0.559650	-0.151440
F	-1.900057	-1.775935	0.361740
F	-2.277647	-0.135558	-1.193262
F	-0.138742	-0.748442	-0.658875

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	H2	1.042413
O1	H3	1.039611
O1	H8	1.022609
H4	O11	0.985234
O5	H6	0.966320
O5	H9	0.958777
O7	H10	0.959044
O7	B22	1.462359
O11	H12	0.968939
O13	H14	0.959375
O13	H15	0.966148
O16	H17	0.967564
O16	H18	0.985399
O19	H21	0.958667
O19	H20	0.967490
B22	F23	1.396117
B22	F25	1.414665
B22	F24	1.399064

Total SCF energy

	Value	Units
Total Energy	-857.98161701	Eh
Nuclear Repulsion	823.35937422	Eh
Electronic Energy	-1681.34099123	Eh
One Electron Energy	-2830.29314359	Eh
Two Electron Energy	1148.95215236	Eh
Potential Energy	-1710.77559116	Eh
Kinetic Energy	852.79397415	Eh
Virial Ratio	2.00608311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.83860	-13.71171	0.12690
y	6.71938	-6.38981	0.32957
z	2.75560	-2.83287	-0.07727
μ [Debye]			0.91890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98161701	Eh
Dispersion correction	-0.01036389	Eh
Final Single Point Energy	-857.90137458	Eh
Nuclear Repulsion	823.35937422	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF11_orca
O	0.826442	1.653594	1.233540
H	1.419297	0.859155	1.556054
H	1.142018	1.914736	0.278026
H	1.537674	-1.100853	2.036677
O	-0.578996	1.736095	-2.724731
H	-1.118818	1.018825	-2.367113
O	-1.360036	0.460173	0.893125
H	-0.109789	1.255469	1.130111
H	-1.173841	2.482668	-2.814401
H	-2.219036	0.790964	1.162312
O	2.173879	-0.368764	1.863546
H	2.621584	-0.603494	1.036924
O	0.314123	-2.323658	2.266524
H	-0.193436	-2.141341	3.059963
H	-0.339822	-2.318054	1.555352
O	1.574642	2.126898	-1.119522
H	2.165416	1.387895	-1.322109
H	0.808582	2.028161	-1.731416
O	2.603578	-0.623543	-0.985166
H	1.664779	-0.854280	-1.023284
H	3.060409	-1.237681	-1.562385
B	-1.445702	-0.559650	-0.151440
F	-1.900057	-1.775935	0.361740
F	-2.277647	-0.135558	-1.193262
F	-0.138742	-0.748442	-0.658875

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	H2	1.042413
O1	H3	1.039611
O1	H8	1.022609
H4	O11	0.985234
O5	H6	0.966320
O5	H9	0.958777
O7	H10	0.959044
O7	B22	1.462359
O11	H12	0.968939
O13	H14	0.959375
O13	H15	0.966148
O16	H17	0.967564
O16	H18	0.985399
O19	H21	0.958667
O19	H20	0.967490
B22	F23	1.396117
B22	F25	1.414665
B22	F24	1.399064

Total SCF energy

	Value	Units
Total Energy	-857.98161842	Eh
Nuclear Repulsion	823.35937422	Eh
Electronic Energy	-1681.34099264	Eh
One Electron Energy	-2830.29327219	Eh
Two Electron Energy	1148.95227955	Eh
Potential Energy	-1710.77552630	Eh
Kinetic Energy	852.79390788	Eh
Virial Ratio	2.00608319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.83860	-13.71178	0.12682
y	6.71938	-6.38975	0.32963
z	2.75560	-2.83277	-0.07717
μ [Debye]			0.91891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98161842	Eh
Dispersion correction	-0.01036389	Eh
Final Single Point Energy	-857.90137599	Eh
Nuclear Repulsion	823.35937422	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