/9H2O/7H2O-OH-H3O-BF3/gas CONF91

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF91_orca
B	1.085925	-1.233316	0.324703
F	1.077244	-1.993323	1.485499
F	1.758817	-1.939202	-0.701605
F	-0.220152	-0.966883	-0.101006
O	1.759169	0.063470	0.549369
H	2.673650	-0.084552	0.807311
H	-1.039370	2.099917	1.295474
H	1.334000	-1.369255	-2.345796
O	-1.828098	2.027906	0.719607
H	-1.459416	2.009948	-0.524003
O	0.438998	1.715480	2.244374
H	1.013522	2.403479	2.584751
H	-2.260781	1.168569	1.001338
H	0.979413	1.144624	1.653946
O	1.076820	-0.882921	-3.148322
H	1.451124	-1.359716	-3.891490
O	1.448207	1.692093	-1.694072
H	1.558197	1.059171	-2.415947
H	1.655006	1.175270	-0.891674
O	-2.672255	-0.328856	1.511520
H	-2.186570	-0.440886	2.357648
H	-2.193739	-0.910027	0.912363
O	-1.610173	-0.233628	-2.816779
H	-1.918693	-0.884179	-2.180739
H	-0.705048	-0.521486	-3.045920
O	-1.114304	2.012319	-1.589465
H	-0.102620	1.984924	-1.625427
H	-1.415013	1.181319	-2.070090
O	-0.849126	-0.559327	3.549709
H	-0.270298	-1.248031	3.207851
H	-0.377970	0.264438	3.363226

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	1.399304
B1	O5	1.478305
B1	F3	1.415757
B1	F2	1.387492
O5	H6	0.961624
H7	O9	0.979235
H8	O15	0.972990
O9	H13	1.002520
O9	H10	1.297233
H10	O26	1.119963
O11	H14	0.983123
O11	H12	0.958789
O15	H16	0.959028
O17	H19	0.976583
O17	H18	0.966329
O20	H21	0.982025
O20	H22	0.962147
O23	H24	0.960702
O23	H25	0.977046
O26	H28	1.005976
O26	H27	1.012694
O29	H30	0.962404
O29	H31	0.967136

Total SCF energy

	Value	Units
Total Energy	-1010.56080984	Eh
Nuclear Repulsion	1111.01636533	Eh
Electronic Energy	-2121.57717517	Eh
One Electron Energy	-3614.31108152	Eh
Two Electron Energy	1492.73390635	Eh
Potential Energy	-2014.96268135	Eh
Kinetic Energy	1004.40187151	Eh
Virial Ratio	2.00613195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.62303	8.46951	1.84648
y	13.37269	-13.24052	0.13216
z	-2.81101	1.98860	-0.82241
μ [Debye]			5.14883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56080984	Eh
Dispersion correction	-0.01388973	Eh
Final Single Point Energy	-1010.46258874	Eh
Nuclear Repulsion	1111.01636533	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF91_orca
B	1.087550	-1.234763	0.324429
F	1.079415	-1.996067	1.484382
F	1.759305	-1.940082	-0.703545
F	-0.218377	-0.967788	-0.100566
O	1.759532	0.062579	0.549765
H	2.674264	-0.084442	0.807658
H	-1.037577	2.098299	1.295190
H	1.333515	-1.368319	-2.347150
O	-1.827014	2.028295	0.719911
H	-1.462741	2.014577	-0.524647
O	0.439095	1.713980	2.246390
H	1.011945	2.404397	2.585169
H	-2.259964	1.168866	0.999678
H	0.978795	1.147489	1.650856
O	1.077900	-0.881462	-3.150001
H	1.451189	-1.358884	-3.893124
O	1.449043	1.692443	-1.695187
H	1.558583	1.058563	-2.416427
H	1.654463	1.175871	-0.892317
O	-2.674538	-0.326695	1.513645
H	-2.186703	-0.439603	2.358128
H	-2.200532	-0.909727	0.914256
O	-1.609772	-0.235264	-2.815519
H	-1.915147	-0.886204	-2.179241
H	-0.705006	-0.521999	-3.047063
O	-1.113904	2.011534	-1.588987
H	-0.102436	1.983815	-1.622143
H	-1.414422	1.179267	-2.067401
O	-0.849973	-0.559164	3.549306
H	-0.271423	-1.247097	3.206285
H	-0.378600	0.264929	3.364616

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	1.399050
B1	O5	1.478321
B1	F3	1.416143
B1	F2	1.387494
O5	H6	0.961696
H7	O9	0.979315
H8	O15	0.973108
O9	H13	1.002164
O9	H10	1.296845
H10	O26	1.120052
O11	H14	0.983285
O11	H12	0.958960
O15	H16	0.958910
O17	H19	0.976547
O17	H18	0.966432
O20	H21	0.981775
O20	H22	0.961184
O23	H24	0.960118
O23	H25	0.976950
O26	H28	1.005912
O26	H27	1.012391
O29	H30	0.962099
O29	H31	0.967177

Total SCF energy

	Value	Units
Total Energy	-1010.56073472	Eh
Nuclear Repulsion	1110.82863400	Eh
Electronic Energy	-2121.38936872	Eh
One Electron Energy	-3613.93258586	Eh
Two Electron Energy	1492.54321714	Eh
Potential Energy	-2014.96503178	Eh
Kinetic Energy	1004.40429706	Eh
Virial Ratio	2.00612944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.64171	8.47962	1.83791
y	13.38972	-13.25040	0.13932
z	-2.80885	1.98516	-0.82370
μ [Debye]			5.13155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56073472	Eh
Dispersion correction	-0.01388516	Eh
Final Single Point Energy	-1010.46259028	Eh
Nuclear Repulsion	1110.828634	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF91_orca
B	1.087550	-1.234763	0.324429
F	1.079415	-1.996067	1.484382
F	1.759305	-1.940082	-0.703545
F	-0.218377	-0.967788	-0.100566
O	1.759532	0.062579	0.549765
H	2.674264	-0.084442	0.807658
H	-1.037577	2.098299	1.295190
H	1.333515	-1.368319	-2.347150
O	-1.827014	2.028295	0.719911
H	-1.462741	2.014577	-0.524647
O	0.439095	1.713980	2.246390
H	1.011945	2.404397	2.585169
H	-2.259964	1.168866	0.999678
H	0.978795	1.147489	1.650856
O	1.077900	-0.881462	-3.150001
H	1.451189	-1.358884	-3.893124
O	1.449043	1.692443	-1.695187
H	1.558583	1.058563	-2.416427
H	1.654463	1.175871	-0.892317
O	-2.674538	-0.326695	1.513645
H	-2.186703	-0.439603	2.358128
H	-2.200532	-0.909727	0.914256
O	-1.609772	-0.235264	-2.815519
H	-1.915147	-0.886204	-2.179241
H	-0.705006	-0.521999	-3.047063
O	-1.113904	2.011534	-1.588987
H	-0.102436	1.983815	-1.622143
H	-1.414422	1.179267	-2.067401
O	-0.849973	-0.559164	3.549306
H	-0.271423	-1.247097	3.206285
H	-0.378600	0.264929	3.364616

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	1.399050
B1	O5	1.478321
B1	F3	1.416143
B1	F2	1.387494
O5	H6	0.961696
H7	O9	0.979315
H8	O15	0.973108
O9	H13	1.002164
O9	H10	1.296845
H10	O26	1.120052
O11	H14	0.983285
O11	H12	0.958960
O15	H16	0.958910
O17	H19	0.976547
O17	H18	0.966432
O20	H21	0.981775
O20	H22	0.961184
O23	H24	0.960118
O23	H25	0.976950
O26	H28	1.005912
O26	H27	1.012391
O29	H30	0.962099
O29	H31	0.967177

Total SCF energy

	Value	Units
Total Energy	-1010.56074550	Eh
Nuclear Repulsion	1110.82863400	Eh
Electronic Energy	-2121.38937951	Eh
One Electron Energy	-3613.93320349	Eh
Two Electron Energy	1492.54382399	Eh
Potential Energy	-2014.96571958	Eh
Kinetic Energy	1004.40497408	Eh
Virial Ratio	2.00612877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.64171	8.47975	1.83804
y	13.38972	-13.25043	0.13929
z	-2.80885	1.98522	-0.82364
μ [Debye]			5.13176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5607455	Eh
Dispersion correction	-0.01388516	Eh
Final Single Point Energy	-1010.46260107	Eh
Nuclear Repulsion	1110.828634	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497762
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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

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