/8H2O/8h2O-BF3/water CONF137

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF137_orca
B	1.160114	0.463580	-1.188076
F	1.642534	1.208528	-2.251335
F	-0.130510	0.020219	-1.463152
F	1.991543	-0.642989	-0.951216
O	1.189798	1.310914	0.042226
H	0.656436	2.189062	-0.032454
H	0.846804	0.834707	0.942255
H	1.125538	-3.820212	-0.212481
H	-0.982029	-2.635071	-0.135789
O	0.300969	0.310689	2.097646
H	-0.635607	0.126860	1.849107
O	-0.224123	3.409534	-0.091541
H	-1.121753	3.002751	-0.205894
H	0.701052	-0.565856	2.326316
H	-0.235099	3.801613	0.788782
O	0.771108	-3.001971	0.151424
H	1.227120	-2.291997	-0.323026
O	-1.914386	-2.369321	-0.256160
H	-1.969480	-2.103013	-1.178785
O	-2.557692	2.147305	-0.435478
H	-2.465287	1.347518	0.123323
H	-2.478950	1.818645	-1.336999
O	1.334883	-2.099395	2.698200
H	0.664885	-2.488020	3.267817
H	1.196460	-2.529071	1.831576
O	-2.196143	-0.097662	1.139313
H	-2.122655	-0.940708	0.624822
H	-2.897100	-0.242798	1.783040

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	1.404234
B1	O5	1.494155
B1	F2	1.384990
B1	F3	1.392101
O5	H7	1.074463
O5	H6	1.030144
H8	O16	0.963102
H9	O18	0.976935
O10	H14	0.990297
O10	H11	0.986275
O12	H15	0.963750
O12	H13	0.992113
O16	H17	0.968046
O18	H19	0.961869
O20	H22	0.962786
O20	H21	0.980029
O23	H25	0.977149
O23	H24	0.961452
O26	H27	0.990368
O26	H28	0.962699

Solvation input


CPCM Dielectric	-0.08026007Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31666545	Eh
Nuclear Repulsion	946.04457906	Eh
Electronic Energy	-1880.36124450	Eh
One Electron Energy	-3180.66054564	Eh
Two Electron Energy	1300.29930113	Eh
Potential Energy	-1862.85062064	Eh
Kinetic Energy	928.53395520	Eh
Virial Ratio	2.00622779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11149	10.70491	-2.40658
y	-5.41037	2.76202	-2.64834
z	15.10201	-13.30310	1.79890
μ [Debye]			10.18034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31666545	Eh
Dispersion correction	-0.01157595	Eh
Final Single Point Energy	-934.23163453	Eh
CPCM Dielectric	-0.08026007	Eh
Nuclear Repulsion	946.04457906	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF137_orca
B	1.159077	0.463669	-1.189026
F	1.642879	1.210195	-2.250515
F	-0.132635	0.024457	-1.464832
F	1.987975	-0.645435	-0.954831
O	1.189925	1.309137	0.042531
H	0.658018	2.188542	-0.030704
H	0.844637	0.831677	0.940793
H	1.125082	-3.820514	-0.211619
H	-0.984926	-2.640623	-0.127167
O	0.299679	0.312606	2.098609
H	-0.635681	0.125694	1.848337
O	-0.222594	3.409220	-0.091558
H	-1.120906	3.004387	-0.207559
H	0.700761	-0.562433	2.331461
H	-0.233828	3.800458	0.789107
O	0.769617	-3.001716	0.150251
H	1.225684	-2.292418	-0.324859
O	-1.915386	-2.371946	-0.258841
H	-1.956960	-2.097870	-1.180647
O	-2.557248	2.148298	-0.432731
H	-2.463925	1.345284	0.121059
H	-2.482788	1.824345	-1.336351
O	1.336671	-2.096836	2.694638
H	0.674091	-2.484923	3.275246
H	1.188627	-2.532637	1.832306
O	-2.196214	-0.099623	1.138752
H	-2.123147	-0.940794	0.620426
H	-2.898053	-0.246355	1.781200

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	1.404290
B1	O5	1.494155
B1	F2	1.384964
B1	F3	1.391940
O5	H7	1.074275
O5	H6	1.030360
H8	O16	0.963190
H9	O18	0.977385
O10	H14	0.990343
O10	H11	0.986139
O12	H15	0.963724
O12	H13	0.992124
O16	H17	0.967900
O18	H19	0.962586
O20	H22	0.962818
O20	H21	0.979910
O23	H25	0.977474
O23	H24	0.962668
O26	H27	0.990742
O26	H28	0.962729

Solvation input


CPCM Dielectric	-0.08020888Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31673395	Eh
Nuclear Repulsion	946.03816422	Eh
Electronic Energy	-1880.35489817	Eh
One Electron Energy	-3180.65586424	Eh
Two Electron Energy	1300.30096607	Eh
Potential Energy	-1862.84692370	Eh
Kinetic Energy	928.53018975	Eh
Virial Ratio	2.00623194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.09401	10.69740	-2.39661
y	-5.41876	2.76704	-2.65171
z	15.12382	-13.30852	1.81531
μ [Debye]			10.18961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31673395	Eh
Dispersion correction	-0.01157533	Eh
Final Single Point Energy	-934.23166925	Eh
CPCM Dielectric	-0.08020888	Eh
Nuclear Repulsion	946.03816422	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF137_orca
B	1.156162	0.462894	-1.190207
F	1.643249	1.209332	-2.250297
F	-0.137127	0.029579	-1.466859
F	1.980460	-0.650139	-0.958203
O	1.189722	1.307642	0.041972
H	0.659113	2.188062	-0.031547
H	0.844651	0.832799	0.941533
H	1.122107	-3.822076	-0.206539
H	-0.985885	-2.647117	-0.121615
O	0.296702	0.313287	2.098332
H	-0.637895	0.124514	1.846792
O	-0.220156	3.409601	-0.091207
H	-1.118843	3.004844	-0.203882
H	0.699654	-0.561265	2.329786
H	-0.228140	3.799948	0.789869
O	0.765622	-3.002886	0.153623
H	1.219108	-2.293906	-0.324543
O	-1.914310	-2.376445	-0.266414
H	-1.937082	-2.087626	-1.185403
O	-2.557461	2.151796	-0.427972
H	-2.462910	1.344106	0.118784
H	-2.490938	1.835017	-1.334819
O	1.340623	-2.091431	2.693506
H	0.688526	-2.482298	3.285694
H	1.183358	-2.531788	1.834425
O	-2.197453	-0.104575	1.134413
H	-2.122650	-0.946859	0.617873
H	-2.899777	-0.251173	1.776424

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	1.404327
B1	O5	1.494319
B1	F2	1.384996
B1	F3	1.391724
O5	H7	1.074132
O5	H6	1.030578
H8	O16	0.963260
H9	O18	0.977856
O10	H14	0.990345
O10	H11	0.986093
O12	H15	0.963706
O12	H13	0.992049
O16	H17	0.967959
O18	H19	0.963574
O20	H22	0.962884
O20	H21	0.979921
O23	H25	0.978093
O23	H24	0.963688
O26	H27	0.990884
O26	H28	0.962771

Solvation input


CPCM Dielectric	-0.08019854Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31679617	Eh
Nuclear Repulsion	946.05191137	Eh
Electronic Energy	-1880.36870754	Eh
One Electron Energy	-3180.68043153	Eh
Two Electron Energy	1300.31172399	Eh
Potential Energy	-1862.84165689	Eh
Kinetic Energy	928.52486072	Eh
Virial Ratio	2.00623778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.05233	10.67912	-2.37322
y	-5.41202	2.76582	-2.64620
z	15.15067	-13.31471	1.83596
μ [Debye]			10.16886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31679617	Eh
Dispersion correction	-0.01157685	Eh
Final Single Point Energy	-934.23167683	Eh
CPCM Dielectric	-0.08019854	Eh
Nuclear Repulsion	946.05191137	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF137_orca
B	1.156162	0.462894	-1.190207
F	1.643249	1.209332	-2.250297
F	-0.137127	0.029579	-1.466859
F	1.980460	-0.650139	-0.958203
O	1.189722	1.307642	0.041972
H	0.659113	2.188062	-0.031547
H	0.844651	0.832799	0.941533
H	1.122107	-3.822076	-0.206539
H	-0.985885	-2.647117	-0.121615
O	0.296702	0.313287	2.098332
H	-0.637895	0.124514	1.846792
O	-0.220156	3.409601	-0.091207
H	-1.118843	3.004844	-0.203882
H	0.699654	-0.561265	2.329786
H	-0.228140	3.799948	0.789869
O	0.765622	-3.002886	0.153623
H	1.219108	-2.293906	-0.324543
O	-1.914310	-2.376445	-0.266414
H	-1.937082	-2.087626	-1.185403
O	-2.557461	2.151796	-0.427972
H	-2.462910	1.344106	0.118784
H	-2.490938	1.835017	-1.334819
O	1.340623	-2.091431	2.693506
H	0.688526	-2.482298	3.285694
H	1.183358	-2.531788	1.834425
O	-2.197453	-0.104575	1.134413
H	-2.122650	-0.946859	0.617873
H	-2.899777	-0.251173	1.776424

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	1.404327
B1	O5	1.494319
B1	F2	1.384996
B1	F3	1.391724
O5	H7	1.074132
O5	H6	1.030578
H8	O16	0.963260
H9	O18	0.977856
O10	H14	0.990345
O10	H11	0.986093
O12	H15	0.963706
O12	H13	0.992049
O16	H17	0.967959
O18	H19	0.963574
O20	H22	0.962884
O20	H21	0.979921
O23	H25	0.978093
O23	H24	0.963688
O26	H27	0.990884
O26	H28	0.962771

Solvation input


CPCM Dielectric	-0.08019623Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31676242	Eh
Nuclear Repulsion	946.05191137	Eh
Electronic Energy	-1880.36867379	Eh
One Electron Energy	-3180.67848796	Eh
Two Electron Energy	1300.30981417	Eh
Potential Energy	-1862.83946322	Eh
Kinetic Energy	928.52270080	Eh
Virial Ratio	2.00624009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.05233	10.67912	-2.37321
y	-5.41202	2.76582	-2.64620
z	15.15067	-13.31473	1.83594
μ [Debye]			10.16884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31676242	Eh
Dispersion correction	-0.01157685	Eh
Final Single Point Energy	-934.23164308	Eh
CPCM Dielectric	-0.08019623	Eh
Nuclear Repulsion	946.05191137	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF137_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495849
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results