/5H2O/5H2O-BF3/gas CONF2

Title:	/5H2O/5H2O-BF3/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495527
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF2_orca
H	-0.780945	1.197357	-0.636107
O	2.011400	1.982334	0.334664
H	2.654491	2.348478	-0.276724
O	-3.326538	-0.468459	0.432053
H	-2.620579	-0.816380	0.987096
H	2.477232	1.261092	0.824629
H	-3.264156	-1.000501	-0.367093
O	0.102878	0.708125	-0.770730
H	0.861702	1.254332	-0.364782
O	-2.151238	1.832107	-0.344190
H	-2.710396	1.070419	-0.063030
H	-2.149834	2.450281	0.389985
O	3.049619	-0.235175	1.412022
H	2.705792	-0.808657	0.712756
H	2.545116	-0.487721	2.189494
B	0.084852	-0.766350	-0.358860
F	-0.871561	-1.393449	-1.117267
F	1.361917	-1.259606	-0.599553
F	-0.220020	-0.851263	1.000311

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	1.019124
O2	H6	0.988562
O2	H3	0.959908
O4	H5	0.963068
O4	H7	0.962078
O8	B16	1.531025
O8	H9	1.019289
O10	H11	0.985838
O10	H12	0.959768
O13	H15	0.960607
O13	H14	0.967508
B16	F18	1.390011
B16	F17	1.372283
B16	F19	1.395530

Total SCF energy

	Value	Units
Total Energy	-705.40425839	Eh
Nuclear Repulsion	563.94822849	Eh
Electronic Energy	-1269.35248689	Eh
One Electron Energy	-2101.90209653	Eh
Two Electron Energy	832.54960965	Eh
Potential Energy	-1406.58859426	Eh
Kinetic Energy	701.18433587	Eh
Virial Ratio	2.00601828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61147	0.73710	0.12563
y	10.22295	-9.18841	1.03454
z	4.02646	-3.25636	0.77010
μ [Debye]			3.29367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40425839	Eh
Dispersion correction	-0.00690813	Eh
Final Single Point Energy	-705.34387033	Eh
Nuclear Repulsion	563.94822849	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF2_orca
H	-0.781105	1.196969	-0.637388
O	2.011219	1.982118	0.333906
H	2.655341	2.347606	-0.276799
O	-3.325299	-0.468734	0.434392
H	-2.618824	-0.815313	0.989609
H	2.475966	1.260825	0.824906
H	-3.262749	-1.001691	-0.364098
O	0.102908	0.708041	-0.771874
H	0.861486	1.254347	-0.365584
O	-2.150975	1.831713	-0.343285
H	-2.709859	1.070647	-0.059959
H	-2.147841	2.450797	0.390139
O	3.047062	-0.235330	1.414242
H	2.704125	-0.808909	0.714608
H	2.540478	-0.486680	2.190627
B	0.085104	-0.766469	-0.360140
F	-0.870970	-1.393597	-1.118932
F	1.362346	-1.259434	-0.600465
F	-0.220218	-0.851669	0.998936

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	1.019125
O2	H6	0.988602
O2	H3	0.959914
O4	H5	0.963063
O4	H7	0.962051
O8	B16	1.531020
O8	H9	1.019295
O10	H11	0.985823
O10	H12	0.959784
O13	H15	0.960509
O13	H14	0.967516
B16	F18	1.390006
B16	F17	1.372273
B16	F19	1.395553

Total SCF energy

	Value	Units
Total Energy	-705.40427189	Eh
Nuclear Repulsion	563.98129105	Eh
Electronic Energy	-1269.38556294	Eh
One Electron Energy	-2101.96628339	Eh
Two Electron Energy	832.58072045	Eh
Potential Energy	-1406.58871959	Eh
Kinetic Energy	701.18444770	Eh
Virial Ratio	2.00601814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61366	0.73986	0.12620
y	10.22429	-9.18809	1.03619
z	4.04120	-3.26837	0.77282
μ [Debye]			3.30129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40427189	Eh
Dispersion correction	-0.0069091	Eh
Final Single Point Energy	-705.34387843	Eh
Nuclear Repulsion	563.98129105	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF2_orca
H	-0.780274	1.196795	-0.639409
O	2.010205	1.981849	0.332465
H	2.655664	2.347088	-0.277016
O	-3.320690	-0.468327	0.441963
H	-2.613550	-0.814613	0.996468
H	2.473769	1.260580	0.824641
H	-3.259585	-1.002146	-0.356058
O	0.103417	0.707685	-0.775224
H	0.862516	1.253487	-0.369279
O	-2.149050	1.831742	-0.341156
H	-2.708407	1.070488	-0.059159
H	-2.145018	2.449412	0.393454
O	3.038901	-0.235156	1.419526
H	2.697164	-0.809829	0.720223
H	2.531235	-0.485540	2.195410
B	0.085567	-0.766839	-0.363628
F	-0.870775	-1.393774	-1.122132
F	1.362774	-1.259862	-0.603931
F	-0.219429	-0.852016	0.995642

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	1.019109
O2	H6	0.988614
O2	H3	0.959940
O4	H7	0.962047
O4	H5	0.963035
O8	B16	1.530997
O8	H9	1.019275
O10	H11	0.985855
O10	H12	0.959783
O13	H15	0.960423
O13	H14	0.967501
B16	F18	1.389991
B16	F19	1.395669
B16	F17	1.372212

Total SCF energy

	Value	Units
Total Energy	-705.40430870	Eh
Nuclear Repulsion	564.11146613	Eh
Electronic Energy	-1269.51577483	Eh
One Electron Energy	-2102.22679348	Eh
Two Electron Energy	832.71101865	Eh
Potential Energy	-1406.58864182	Eh
Kinetic Energy	701.18433312	Eh
Virial Ratio	2.00601835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61842	0.74579	0.12737
y	10.22369	-9.18921	1.03449
z	4.07651	-3.29920	0.77731
μ [Debye]			3.30492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4043087	Eh
Dispersion correction	-0.00691204	Eh
Final Single Point Energy	-705.3438908	Eh
Nuclear Repulsion	564.11146613	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF2_orca
H	-0.778414	1.196831	-0.642860
O	2.007576	1.981134	0.328114
H	2.658592	2.342691	-0.277719
O	-3.308775	-0.468952	0.462475
H	-2.597117	-0.811704	1.013434
H	2.465197	1.260980	0.827547
H	-3.250346	-1.003922	-0.335022
O	0.104074	0.707092	-0.784142
H	0.864689	1.251764	-0.379480
O	-2.145537	1.831473	-0.336929
H	-2.701506	1.068859	-0.051925
H	-2.136721	2.447636	0.398914
O	3.016613	-0.234671	1.433093
H	2.679893	-0.812251	0.733765
H	2.504136	-0.482386	2.206893
B	0.086315	-0.767485	-0.372925
F	-0.871018	-1.394400	-1.129882
F	1.363455	-1.260442	-0.613304
F	-0.216928	-0.852719	0.987203

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	1.019112
O2	H6	0.988672
O2	H3	0.959989
O4	H7	0.962085
O4	H5	0.963064
O8	B16	1.530945
O8	H9	1.019291
O10	H11	0.985854
O10	H12	0.959791
O13	H15	0.960605
O13	H14	0.967491
B16	F18	1.389919
B16	F19	1.396127
B16	F17	1.372040

Total SCF energy

	Value	Units
Total Energy	-705.40443119	Eh
Nuclear Repulsion	564.46050465	Eh
Electronic Energy	-1269.86493584	Eh
One Electron Energy	-2102.91705684	Eh
Two Electron Energy	833.05212100	Eh
Potential Energy	-1406.58778355	Eh
Kinetic Energy	701.18335236	Eh
Virial Ratio	2.00601994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62354	0.76198	0.13844
y	10.22207	-9.18946	1.03261
z	4.17242	-3.38004	0.79238
μ [Debye]			3.32704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40443119	Eh
Dispersion correction	-0.00692143	Eh
Final Single Point Energy	-705.34392713	Eh
Nuclear Repulsion	564.46050465	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF2_orca
H	-0.779232	1.196696	-0.642858
O	2.008244	1.981059	0.328897
H	2.658313	2.342577	-0.277861
O	-3.309714	-0.469146	0.458053
H	-2.598629	-0.813092	1.009014
H	2.466331	1.260431	0.827034
H	-3.251965	-1.004162	-0.339476
O	0.103699	0.707253	-0.782509
H	0.863272	1.252712	-0.376789
O	-2.146366	1.831660	-0.337732
H	-2.702338	1.069594	-0.051411
H	-2.138013	2.448975	0.397114
O	3.021019	-0.234983	1.430815
H	2.684030	-0.810831	0.730239
H	2.507977	-0.483527	2.204005
B	0.085861	-0.767135	-0.370677
F	-0.871243	-1.394432	-1.127637
F	1.362990	-1.260232	-0.610542
F	-0.218140	-0.851737	0.989379

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	1.019129
O2	H6	0.988579
O2	H3	0.959917
O4	H7	0.962096
O4	H5	0.963067
O8	B16	1.530929
O8	H9	1.019355
O10	H11	0.985814
O10	H12	0.959764
O13	H15	0.960629
O13	H14	0.967455
B16	F18	1.389870
B16	F19	1.396183
B16	F17	1.372056

Total SCF energy

	Value	Units
Total Energy	-705.40444318	Eh
Nuclear Repulsion	564.43612366	Eh
Electronic Energy	-1269.84056684	Eh
One Electron Energy	-2102.86832203	Eh
Two Electron Energy	833.02775518	Eh
Potential Energy	-1406.58865622	Eh
Kinetic Energy	701.18421304	Eh
Virial Ratio	2.00601872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62040	0.75570	0.13529
y	10.22069	-9.18769	1.03300
z	4.14793	-3.36134	0.78659
μ [Debye]			3.31810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40444318	Eh
Dispersion correction	-0.00692095	Eh
Final Single Point Energy	-705.34393052	Eh
Nuclear Repulsion	564.43612366	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF2_orca
H	-0.779232	1.196696	-0.642858
O	2.008244	1.981059	0.328897
H	2.658313	2.342577	-0.277861
O	-3.309714	-0.469146	0.458053
H	-2.598629	-0.813092	1.009014
H	2.466331	1.260431	0.827034
H	-3.251965	-1.004162	-0.339476
O	0.103699	0.707253	-0.782509
H	0.863272	1.252712	-0.376789
O	-2.146366	1.831660	-0.337732
H	-2.702338	1.069594	-0.051411
H	-2.138013	2.448975	0.397114
O	3.021019	-0.234983	1.430815
H	2.684030	-0.810831	0.730239
H	2.507977	-0.483527	2.204005
B	0.085861	-0.767135	-0.370677
F	-0.871243	-1.394432	-1.127637
F	1.362990	-1.260232	-0.610542
F	-0.218140	-0.851737	0.989379

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	1.019129
O2	H6	0.988579
O2	H3	0.959917
O4	H7	0.962096
O4	H5	0.963067
O8	B16	1.530929
O8	H9	1.019355
O10	H11	0.985814
O10	H12	0.959764
O13	H15	0.960629
O13	H14	0.967455
B16	F18	1.389870
B16	F19	1.396183
B16	F17	1.372056

Total SCF energy

	Value	Units
Total Energy	-705.40442561	Eh
Nuclear Repulsion	564.43612366	Eh
Electronic Energy	-1269.84054927	Eh
One Electron Energy	-2102.86811177	Eh
Two Electron Energy	833.02756250	Eh
Potential Energy	-1406.58833865	Eh
Kinetic Energy	701.18391304	Eh
Virial Ratio	2.00601912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62040	0.75575	0.13534
y	10.22069	-9.18780	1.03288
z	4.14793	-3.36127	0.78665
μ [Debye]			3.31799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40442561	Eh
Dispersion correction	-0.00692095	Eh
Final Single Point Energy	-705.34391294	Eh
Nuclear Repulsion	564.43612366	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