/8H2O/8h2O-BF3/gas CONF108

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF108_orca
B	-0.467180	-1.269334	0.074841
F	0.470483	-2.294419	0.208231
F	-0.123349	-0.532855	-1.101729
F	-1.752552	-1.736714	-0.044559
O	-0.369910	-0.389309	1.266197
H	0.520293	0.191100	1.425316
H	-1.218320	0.067365	1.622624
H	2.157730	1.811209	-1.186380
H	-3.472133	0.221759	-0.676225
O	-2.447307	0.773625	2.073067
H	-2.934078	0.985707	1.235913
O	1.685759	0.896768	1.569236
H	1.734266	1.574456	0.836385
H	-3.025126	0.214386	2.597791
H	2.403111	0.267073	1.394577
O	1.768800	2.449302	-0.555679
H	0.871062	2.612169	-0.867606
O	-3.477211	1.123106	-0.342545
H	-2.759031	1.570594	-0.824846
O	-1.112927	1.936249	-1.661711
H	-0.745389	1.045826	-1.535724
H	-1.176371	2.068021	-2.610374
O	2.720388	0.277340	-2.021064
H	1.905023	-0.199166	-2.197872
H	3.128050	-0.232700	-1.307791
O	3.117047	-1.311512	0.421970
H	2.292776	-1.816905	0.363451
H	3.781663	-1.913814	0.761761

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	F2	1.395638
B1	O5	1.484330
B1	F4	1.372910
B1	F3	1.430013
O5	H7	1.027322
O5	H6	1.074549
H8	O16	0.977861
H9	O18	0.961142
O10	H11	0.991338
O10	H14	0.960187
O12	H15	0.970369
O12	H13	0.999342
O16	H17	0.964239
O18	H19	0.973983
O20	H21	0.971499
O20	H22	0.959870
O23	H25	0.966999
O23	H24	0.960801
O26	H28	0.959135
O26	H27	0.968643

Total SCF energy

	Value	Units
Total Energy	-934.26412420	Eh
Nuclear Repulsion	953.00737326	Eh
Electronic Energy	-1887.27149746	Eh
One Electron Energy	-3193.66225448	Eh
Two Electron Energy	1306.39075702	Eh
Potential Energy	-1862.87367201	Eh
Kinetic Energy	928.60954781	Eh
Virial Ratio	2.00608929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82904	-4.84623	-0.01719
y	13.20663	-13.87752	-0.67089
z	0.24269	-0.61083	-0.36814
μ [Debye]			1.94561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2641242	Eh
Dispersion correction	-0.01186083	Eh
Final Single Point Energy	-934.17783139	Eh
Nuclear Repulsion	953.00737326	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF108_orca
B	-0.467677	-1.268384	0.075126
F	0.469407	-2.293479	0.210124
F	-0.122784	-0.533141	-1.101866
F	-1.752497	-1.736185	-0.043230
O	-0.369331	-0.387373	1.265217
H	0.520020	0.193939	1.423320
H	-1.217616	0.067362	1.623069
H	2.158743	1.812760	-1.187251
H	-3.473799	0.221087	-0.676783
O	-2.447694	0.772374	2.072712
H	-2.934509	0.982583	1.235421
O	1.685698	0.897785	1.567555
H	1.736481	1.574098	0.834433
H	-3.024555	0.211997	2.595929
H	2.401447	0.266161	1.394222
O	1.770783	2.450418	-0.555696
H	0.872787	2.612931	-0.865764
O	-3.477588	1.122843	-0.343267
H	-2.759143	1.570304	-0.825537
O	-1.110683	1.937587	-1.660238
H	-0.745188	1.046416	-1.535736
H	-1.177795	2.069468	-2.608191
O	2.717650	0.276210	-2.019176
H	1.903138	-0.200899	-2.196798
H	3.127129	-0.235265	-1.307825
O	3.116907	-1.311675	0.422006
H	2.293599	-1.818984	0.362710
H	3.782638	-1.911598	0.762792

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	F2	1.395411
B1	O5	1.483971
B1	F4	1.372446
B1	F3	1.429980
O5	H7	1.026854
O5	H6	1.074181
H8	O16	0.977744
H9	O18	0.961463
O10	H11	0.991077
O10	H14	0.959451
O12	H15	0.970201
O12	H13	0.998722
O16	H17	0.963820
O18	H19	0.974150
O20	H21	0.971222
O20	H22	0.959433
O23	H25	0.967109
O23	H24	0.960527
O26	H28	0.958770
O26	H27	0.968873

Total SCF energy

	Value	Units
Total Energy	-934.26415361	Eh
Nuclear Repulsion	953.17323692	Eh
Electronic Energy	-1887.43739053	Eh
One Electron Energy	-3193.99645756	Eh
Two Electron Energy	1306.55906704	Eh
Potential Energy	-1862.88394177	Eh
Kinetic Energy	928.61978816	Eh
Virial Ratio	2.00607823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82953	-4.84796	-0.01842
y	13.19662	-13.87313	-0.67651
z	0.23391	-0.60575	-0.37184
μ [Debye]			1.96275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26415361	Eh
Dispersion correction	-0.01186395	Eh
Final Single Point Energy	-934.17783723	Eh
Nuclear Repulsion	953.17323692	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF108_orca
B	-0.468182	-1.268044	0.075318
F	0.467900	-2.293902	0.210928
F	-0.123447	-0.534378	-1.102648
F	-1.752952	-1.735381	-0.041612
O	-0.368563	-0.385361	1.263819
H	0.520808	0.195937	1.421754
H	-1.216682	0.067615	1.623338
H	2.160210	1.812563	-1.187873
H	-3.475162	0.219654	-0.678187
O	-2.448818	0.770192	2.073033
H	-2.934206	0.982326	1.235530
O	1.686359	0.899027	1.565334
H	1.737655	1.575444	0.832544
H	-3.026345	0.207648	2.592971
H	2.401002	0.266319	1.391569
O	1.774950	2.452094	-0.556628
H	0.876651	2.615657	-0.864939
O	-3.479134	1.121028	-0.343598
H	-2.759919	1.569529	-0.823716
O	-1.111866	1.938093	-1.658766
H	-0.742448	1.048543	-1.535087
H	-1.177697	2.071642	-2.606445
O	2.716343	0.273567	-2.019531
H	1.899963	-0.201214	-2.194390
H	3.124678	-0.235933	-1.306109
O	3.116987	-1.312618	0.421451
H	2.293932	-1.820665	0.364459
H	3.783557	-1.910022	0.764769

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	F2	1.395358
B1	O5	1.483775
B1	F4	1.372119
B1	F3	1.429934
O5	H7	1.026522
O5	H6	1.074166
H8	O16	0.977699
H9	O18	0.961478
O10	H11	0.990966
O10	H14	0.959338
O12	H15	0.970169
O12	H13	0.998575
O16	H17	0.963717
O18	H19	0.974134
O20	H21	0.971116
O20	H22	0.959304
O23	H25	0.967108
O23	H24	0.960452
O26	H28	0.958684
O26	H27	0.968906

Total SCF energy

	Value	Units
Total Energy	-934.26413375	Eh
Nuclear Repulsion	953.13849803	Eh
Electronic Energy	-1887.40263178	Eh
One Electron Energy	-3193.91813197	Eh
Two Electron Energy	1306.51550018	Eh
Potential Energy	-1862.88558066	Eh
Kinetic Energy	928.62144690	Eh
Virial Ratio	2.00607641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83724	-4.85150	-0.01426
y	13.20206	-13.87243	-0.67037
z	0.23579	-0.60120	-0.36541
μ [Debye]			1.94098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26413375	Eh
Dispersion correction	-0.01186452	Eh
Final Single Point Energy	-934.17784069	Eh
Nuclear Repulsion	953.13849803	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF108_orca
B	-0.468182	-1.268044	0.075318
F	0.467900	-2.293902	0.210928
F	-0.123447	-0.534378	-1.102648
F	-1.752952	-1.735381	-0.041612
O	-0.368563	-0.385361	1.263819
H	0.520808	0.195937	1.421754
H	-1.216682	0.067615	1.623338
H	2.160210	1.812563	-1.187873
H	-3.475162	0.219654	-0.678187
O	-2.448818	0.770192	2.073033
H	-2.934206	0.982326	1.235530
O	1.686359	0.899027	1.565334
H	1.737655	1.575444	0.832544
H	-3.026345	0.207648	2.592971
H	2.401002	0.266319	1.391569
O	1.774950	2.452094	-0.556628
H	0.876651	2.615657	-0.864939
O	-3.479134	1.121028	-0.343598
H	-2.759919	1.569529	-0.823716
O	-1.111866	1.938093	-1.658766
H	-0.742448	1.048543	-1.535087
H	-1.177697	2.071642	-2.606445
O	2.716343	0.273567	-2.019531
H	1.899963	-0.201214	-2.194390
H	3.124678	-0.235933	-1.306109
O	3.116987	-1.312618	0.421451
H	2.293932	-1.820665	0.364459
H	3.783557	-1.910022	0.764769

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	F2	1.395358
B1	O5	1.483775
B1	F4	1.372119
B1	F3	1.429934
O5	H7	1.026522
O5	H6	1.074166
H8	O16	0.977699
H9	O18	0.961478
O10	H11	0.990966
O10	H14	0.959338
O12	H15	0.970169
O12	H13	0.998575
O16	H17	0.963717
O18	H19	0.974134
O20	H21	0.971116
O20	H22	0.959304
O23	H25	0.967108
O23	H24	0.960452
O26	H28	0.958684
O26	H27	0.968906

Total SCF energy

	Value	Units
Total Energy	-934.26413741	Eh
Nuclear Repulsion	953.13849803	Eh
Electronic Energy	-1887.40263545	Eh
One Electron Energy	-3193.91854324	Eh
Two Electron Energy	1306.51590780	Eh
Potential Energy	-1862.88581936	Eh
Kinetic Energy	928.62168195	Eh
Virial Ratio	2.00607616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83724	-4.85149	-0.01425
y	13.20206	-13.87251	-0.67045
z	0.23579	-0.60128	-0.36549
μ [Debye]			1.94125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26413741	Eh
Dispersion correction	-0.01186452	Eh
Final Single Point Energy	-934.17784435	Eh
Nuclear Repulsion	953.13849803	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF108_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495721
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

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