/9H2O/7H2O-OH-H3O-BF3/gas CONF137

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF137_orca
B	0.430312	-1.279436	0.778439
F	-0.072266	-0.771726	-0.425639
F	1.334566	-2.318437	0.508459
F	1.137708	-0.238777	1.438856
O	-0.681529	-1.742186	1.592245
H	-0.452733	-2.522599	2.100897
H	-2.384987	1.106815	1.503876
H	3.816058	-0.733256	-0.318920
O	-2.771316	1.205273	0.595375
H	-1.949099	1.782393	-0.176858
O	-1.569868	0.591567	2.902164
H	-1.273544	-0.293759	2.624738
H	-2.977069	0.277284	0.314523
H	-0.757556	1.072335	3.076030
O	3.344570	-0.993180	-1.114383
H	2.657525	-1.591123	-0.789002
O	1.178322	2.318068	0.170136
H	1.699762	2.110231	-0.624092
H	1.222746	1.511133	0.702501
O	-3.052614	-1.418307	0.083268
H	-2.294140	-1.703405	0.623463
H	-2.820246	-1.672402	-0.812048
O	-0.399456	0.880090	-2.880786
H	-0.500997	-0.010780	-2.533959
H	0.561254	1.038117	-2.816827
O	-1.206783	2.331690	-0.844383
H	-0.310867	2.406461	-0.383507
H	-1.014504	1.814886	-1.681962
O	2.295503	1.222813	-2.201635
H	2.949723	1.598499	-2.794051
H	2.675799	0.378904	-1.856689

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	1.421102
B1	F3	1.403598
B1	F2	1.400056
B1	O5	1.453481
O5	H6	0.959228
H7	O9	0.992128
H8	O15	0.960533
O9	H13	0.991149
O9	H10	1.267064
H10	O26	1.139452
O11	H14	0.959801
O11	H12	0.973948
O15	H16	0.967181
O17	H18	0.972571
O17	H19	0.967745
O20	H21	0.973845
O20	H22	0.959244
O23	H25	0.975719
O23	H24	0.961379
O26	H28	1.002794
O26	H27	1.010279
O29	H31	0.987823
O29	H30	0.959219

Total SCF energy

	Value	Units
Total Energy	-1010.55845179	Eh
Nuclear Repulsion	1106.88750884	Eh
Electronic Energy	-2117.44596062	Eh
One Electron Energy	-3606.30631014	Eh
Two Electron Energy	1488.86034952	Eh
Potential Energy	-2014.97237727	Eh
Kinetic Energy	1004.41392548	Eh
Virial Ratio	2.00611752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86513	5.49244	1.62731
y	10.28739	-10.76937	-0.48198
z	-5.99642	5.55405	-0.44237
μ [Debye]			4.45804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55845179	Eh
Dispersion correction	-0.01354199	Eh
Final Single Point Energy	-1010.46054906	Eh
Nuclear Repulsion	1106.88750884	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF137_orca
B	0.430294	-1.279694	0.779666
F	-0.071756	-0.772793	-0.425270
F	1.334610	-2.318815	0.509133
F	1.137616	-0.238802	1.440408
O	-0.681407	-1.741737	1.594358
H	-0.451947	-2.521879	2.103295
H	-2.385504	1.106802	1.503365
H	3.819890	-0.736978	-0.324253
O	-2.771879	1.205545	0.594876
H	-1.949796	1.783155	-0.177297
O	-1.570508	0.592466	2.902549
H	-1.275106	-0.293086	2.624914
H	-2.976384	0.277452	0.313277
H	-0.757739	1.072229	3.076152
O	3.342150	-0.992611	-1.117071
H	2.657433	-1.591969	-0.789058
O	1.177493	2.318381	0.171150
H	1.699030	2.110233	-0.623024
H	1.221219	1.511280	0.703423
O	-3.051604	-1.418552	0.082996
H	-2.292759	-1.702910	0.622790
H	-2.820455	-1.673382	-0.812167
O	-0.398127	0.880704	-2.881267
H	-0.499815	-0.010296	-2.534687
H	0.562662	1.038352	-2.816996
O	-1.206917	2.331528	-0.844643
H	-0.311133	2.405942	-0.383192
H	-1.014653	1.813975	-1.681756
O	2.296071	1.225564	-2.200533
H	2.951641	1.598611	-2.793123
H	2.671613	0.378539	-1.857797

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	1.421387
B1	F3	1.403833
B1	F2	1.400312
B1	O5	1.453646
O5	H6	0.959318
H7	O9	0.992163
H8	O15	0.960283
O9	H13	0.991200
O9	H10	1.267164
H10	O26	1.139269
O11	H14	0.959637
O11	H12	0.973933
O15	H16	0.967295
O17	H18	0.972645
O17	H19	0.967801
O20	H21	0.973695
O20	H22	0.959002
O23	H25	0.975756
O23	H24	0.961426
O26	H28	1.002788
O26	H27	1.010398
O29	H31	0.987902
O29	H30	0.959218

Total SCF energy

	Value	Units
Total Energy	-1010.55842880	Eh
Nuclear Repulsion	1106.79393942	Eh
Electronic Energy	-2117.35236822	Eh
One Electron Energy	-3606.12056116	Eh
Two Electron Energy	1488.76819294	Eh
Potential Energy	-2014.97099488	Eh
Kinetic Energy	1004.41256608	Eh
Virial Ratio	2.00611886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86366	5.49517	1.63151
y	10.28248	-10.77321	-0.49073
z	-6.00754	5.56103	-0.44651
μ [Debye]			4.47674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5584288	Eh
Dispersion correction	-0.01354005	Eh
Final Single Point Energy	-1010.46055071	Eh
Nuclear Repulsion	1106.79393942	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF137_orca
B	0.430294	-1.279694	0.779666
F	-0.071756	-0.772793	-0.425270
F	1.334610	-2.318815	0.509133
F	1.137616	-0.238802	1.440408
O	-0.681407	-1.741737	1.594358
H	-0.451947	-2.521879	2.103295
H	-2.385504	1.106802	1.503365
H	3.819890	-0.736978	-0.324253
O	-2.771879	1.205545	0.594876
H	-1.949796	1.783155	-0.177297
O	-1.570508	0.592466	2.902549
H	-1.275106	-0.293086	2.624914
H	-2.976384	0.277452	0.313277
H	-0.757739	1.072229	3.076152
O	3.342150	-0.992611	-1.117071
H	2.657433	-1.591969	-0.789058
O	1.177493	2.318381	0.171150
H	1.699030	2.110233	-0.623024
H	1.221219	1.511280	0.703423
O	-3.051604	-1.418552	0.082996
H	-2.292759	-1.702910	0.622790
H	-2.820455	-1.673382	-0.812167
O	-0.398127	0.880704	-2.881267
H	-0.499815	-0.010296	-2.534687
H	0.562662	1.038352	-2.816996
O	-1.206917	2.331528	-0.844643
H	-0.311133	2.405942	-0.383192
H	-1.014653	1.813975	-1.681756
O	2.296071	1.225564	-2.200533
H	2.951641	1.598611	-2.793123
H	2.671613	0.378539	-1.857797

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	1.421387
B1	F3	1.403833
B1	F2	1.400312
B1	O5	1.453646
O5	H6	0.959318
H7	O9	0.992163
H8	O15	0.960283
O9	H13	0.991200
O9	H10	1.267164
H10	O26	1.139269
O11	H14	0.959637
O11	H12	0.973933
O15	H16	0.967295
O17	H18	0.972645
O17	H19	0.967801
O20	H21	0.973695
O20	H22	0.959002
O23	H25	0.975756
O23	H24	0.961426
O26	H28	1.002788
O26	H27	1.010398
O29	H31	0.987902
O29	H30	0.959218

Total SCF energy

	Value	Units
Total Energy	-1010.55842905	Eh
Nuclear Repulsion	1106.79393942	Eh
Electronic Energy	-2117.35236847	Eh
One Electron Energy	-3606.12056597	Eh
Two Electron Energy	1488.76819750	Eh
Potential Energy	-2014.97099177	Eh
Kinetic Energy	1004.41256272	Eh
Virial Ratio	2.00611887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86366	5.49519	1.63153
y	10.28248	-10.77310	-0.49062
z	-6.00754	5.56106	-0.44648
μ [Debye]			4.47669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55842905	Eh
Dispersion correction	-0.01354005	Eh
Final Single Point Energy	-1010.46055096	Eh
Nuclear Repulsion	1106.79393942	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF137_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497670
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