/9H2O/9Agua-BF3/gas CONF180

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF180_orca
B	0.939137	-1.486181	-0.627098
F	0.658399	-1.202272	0.731434
F	2.006762	-0.665609	-1.034816
F	1.222261	-2.813495	-0.782375
O	-0.232216	-1.135137	-1.482252
H	-0.609090	-0.138644	-1.422604
H	-1.007673	-1.793421	-1.397388
H	0.940561	3.164743	-2.410200
H	3.687809	1.897595	-0.222889
H	1.306561	0.255502	2.036342
O	-2.174609	-2.710736	-1.025894
H	-2.357594	-2.426286	-0.095655
O	-1.171002	1.118563	-1.304932
H	-0.530459	1.865181	-1.365681
H	-1.866674	-3.619049	-0.976555
H	-1.656335	1.196535	-0.457954
O	2.739768	1.768290	-0.154792
H	2.557696	0.867680	-0.480608
O	0.674987	3.062949	-1.493765
H	1.466077	2.749829	-1.021415
O	1.486185	1.145013	2.360317
H	1.980383	1.557271	1.636203
O	-0.909819	2.193067	2.843914
H	-1.070525	2.028092	3.774212
H	0.010759	1.875839	2.669170
O	-2.295549	-1.704836	1.445358
H	-1.351286	-1.731324	1.627125
H	-2.493111	-0.755577	1.351787
O	-2.490992	1.088894	1.097097
H	-3.330832	1.552166	1.090260
H	-1.924436	1.526036	1.793614

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	1.415990
B1	F4	1.366028
B1	O5	1.492176
B1	F3	1.406910
O5	H6	1.067047
O5	H7	1.020722
H8	O19	0.959554
H9	O17	0.959239
H10	O21	0.963563
O11	H12	0.989818
O11	H15	0.960360
O13	H14	0.985609
O13	H16	0.979285
O17	H18	0.974887
O19	H20	0.973130
O21	H22	0.968777
O23	H24	0.958383
O23	H25	0.989259
O26	H27	0.961963
O26	H28	0.974104
O29	H31	0.998606
O29	H30	0.959166

Total SCF energy

	Value	Units
Total Energy	-1010.55488956	Eh
Nuclear Repulsion	1081.51072573	Eh
Electronic Energy	-2092.06561530	Eh
One Electron Energy	-3555.98426228	Eh
Two Electron Energy	1463.91864698	Eh
Potential Energy	-2015.02016609	Eh
Kinetic Energy	1004.46527653	Eh
Virial Ratio	2.00606254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.69225	10.89536	0.20311
y	16.01617	-14.63426	1.38190
z	6.36381	-5.89616	0.46765
μ [Debye]			3.74397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55488956	Eh
Dispersion correction	-0.01276749	Eh
Final Single Point Energy	-1010.45942215	Eh
Nuclear Repulsion	1081.51072573	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF180_orca
B	0.938871	-1.486728	-0.626918
F	0.657346	-1.201845	0.731104
F	2.007466	-0.667376	-1.033934
F	1.221198	-2.814120	-0.781871
O	-0.231480	-1.135203	-1.482902
H	-0.608196	-0.138763	-1.423094
H	-1.007297	-1.793094	-1.398593
H	0.941099	3.167011	-2.409558
H	3.687617	1.896982	-0.224391
H	1.307767	0.256434	2.036336
O	-2.173708	-2.710668	-1.026150
H	-2.358253	-2.424839	-0.096581
O	-1.170330	1.118278	-1.305016
H	-0.529363	1.864989	-1.362101
H	-1.865430	-3.618821	-0.975279
H	-1.658790	1.194318	-0.459272
O	2.739532	1.767090	-0.156539
H	2.557503	0.865723	-0.481019
O	0.674629	3.063539	-1.494531
H	1.465685	2.752568	-1.019991
O	1.486645	1.146189	2.360269
H	1.979245	1.559192	1.635550
O	-0.909510	2.193011	2.844306
H	-1.070476	2.026623	3.774471
H	0.010915	1.875349	2.669058
O	-2.296392	-1.704984	1.445501
H	-1.352647	-1.732465	1.629442
H	-2.493178	-0.755587	1.351170
O	-2.490560	1.088133	1.097960
H	-3.330372	1.551963	1.089016
H	-1.924395	1.527771	1.793513

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	1.415853
B1	F4	1.365902
B1	O5	1.491979
B1	F3	1.406732
O5	H6	1.066951
O5	H7	1.020696
H8	O19	0.958638
H9	O17	0.959344
H10	O21	0.963636
O11	H12	0.989876
O11	H15	0.960398
O13	H14	0.985736
O13	H16	0.979621
O17	H18	0.975133
O19	H20	0.973479
O21	H22	0.968733
O23	H24	0.958542
O23	H25	0.989345
O26	H27	0.961896
O26	H28	0.974155
O29	H31	0.998808
O29	H30	0.959428

Total SCF energy

	Value	Units
Total Energy	-1010.55489589	Eh
Nuclear Repulsion	1081.50944415	Eh
Electronic Energy	-2092.06434005	Eh
One Electron Energy	-3555.98517894	Eh
Two Electron Energy	1463.92083889	Eh
Potential Energy	-2015.01951599	Eh
Kinetic Energy	1004.46462010	Eh
Virial Ratio	2.00606321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.69126	10.89255	0.20129
y	16.02437	-14.63915	1.38522
z	6.36420	-5.89361	0.47058
μ [Debye]			3.75361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55489589	Eh
Dispersion correction	-0.01276681	Eh
Final Single Point Energy	-1010.45943592	Eh
Nuclear Repulsion	1081.50944415	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF180_orca
B	0.939047	-1.487168	-0.626460
F	0.656971	-1.201330	0.731144
F	2.008583	-0.668922	-1.032999
F	1.220613	-2.814733	-0.780870
O	-0.230537	-1.135337	-1.483225
H	-0.607280	-0.138966	-1.423213
H	-1.006472	-1.793104	-1.399066
H	0.939290	3.170058	-2.408020
H	3.687427	1.896074	-0.225550
H	1.308462	0.257171	2.036301
O	-2.173345	-2.710073	-1.026309
H	-2.357381	-2.424776	-0.096502
O	-1.170137	1.117821	-1.304826
H	-0.530083	1.865141	-1.365463
H	-1.864826	-3.618181	-0.975947
H	-1.655645	1.194356	-0.457395
O	2.739410	1.765876	-0.157280
H	2.556970	0.864852	-0.482813
O	0.674261	3.064278	-1.493071
H	1.465826	2.752315	-1.020028
O	1.486544	1.147215	2.359943
H	1.979254	1.560148	1.635304
O	-0.909789	2.192911	2.843950
H	-1.070755	2.026181	3.774106
H	0.010761	1.875406	2.668682
O	-2.298085	-1.704544	1.445440
H	-1.354744	-1.733651	1.631026
H	-2.493554	-0.754790	1.351822
O	-2.490765	1.088091	1.097534
H	-3.330179	1.552774	1.088975
H	-1.924705	1.525570	1.794770

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	1.415754
B1	F4	1.365852
B1	O5	1.491897
B1	F3	1.406665
O5	H6	1.066908
O5	H7	1.020694
H8	O19	0.958416
H9	O17	0.959348
H10	O21	0.963657
O11	H12	0.989851
O11	H15	0.960406
O13	H14	0.985816
O13	H16	0.979650
O17	H18	0.975244
O19	H20	0.973481
O21	H22	0.968699
O23	H24	0.958592
O23	H25	0.989414
O26	H27	0.961864
O26	H28	0.974169
O29	H31	0.998974
O29	H30	0.959489

Total SCF energy

	Value	Units
Total Energy	-1010.55489789	Eh
Nuclear Repulsion	1081.52063728	Eh
Electronic Energy	-2092.07553517	Eh
One Electron Energy	-3556.01012396	Eh
Two Electron Energy	1463.93458878	Eh
Potential Energy	-2015.02004493	Eh
Kinetic Energy	1004.46514704	Eh
Virial Ratio	2.00606268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68983	10.89382	0.20398
y	16.02862	-14.64307	1.38555
z	6.35873	-5.88888	0.46985
μ [Debye]			3.75474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55489789	Eh
Dispersion correction	-0.01276643	Eh
Final Single Point Energy	-1010.45944029	Eh
Nuclear Repulsion	1081.52063728	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF180_orca
B	0.939047	-1.487168	-0.626460
F	0.656971	-1.201330	0.731144
F	2.008583	-0.668922	-1.032999
F	1.220613	-2.814733	-0.780870
O	-0.230537	-1.135337	-1.483225
H	-0.607280	-0.138966	-1.423213
H	-1.006472	-1.793104	-1.399066
H	0.939290	3.170058	-2.408020
H	3.687427	1.896074	-0.225550
H	1.308462	0.257171	2.036301
O	-2.173345	-2.710073	-1.026309
H	-2.357381	-2.424776	-0.096502
O	-1.170137	1.117821	-1.304826
H	-0.530083	1.865141	-1.365463
H	-1.864826	-3.618181	-0.975947
H	-1.655645	1.194356	-0.457395
O	2.739410	1.765876	-0.157280
H	2.556970	0.864852	-0.482813
O	0.674261	3.064278	-1.493071
H	1.465826	2.752315	-1.020028
O	1.486544	1.147215	2.359943
H	1.979254	1.560148	1.635304
O	-0.909789	2.192911	2.843950
H	-1.070755	2.026181	3.774106
H	0.010761	1.875406	2.668682
O	-2.298085	-1.704544	1.445440
H	-1.354744	-1.733651	1.631026
H	-2.493554	-0.754790	1.351822
O	-2.490765	1.088091	1.097534
H	-3.330179	1.552774	1.088975
H	-1.924705	1.525570	1.794770

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	1.415754
B1	F4	1.365852
B1	O5	1.491897
B1	F3	1.406665
O5	H6	1.066908
O5	H7	1.020694
H8	O19	0.958416
H9	O17	0.959348
H10	O21	0.963657
O11	H12	0.989851
O11	H15	0.960406
O13	H14	0.985816
O13	H16	0.979650
O17	H18	0.975244
O19	H20	0.973481
O21	H22	0.968699
O23	H24	0.958592
O23	H25	0.989414
O26	H27	0.961864
O26	H28	0.974169
O29	H31	0.998974
O29	H30	0.959489

Total SCF energy

	Value	Units
Total Energy	-1010.55489502	Eh
Nuclear Repulsion	1081.52063728	Eh
Electronic Energy	-2092.07553230	Eh
One Electron Energy	-3556.00990696	Eh
Two Electron Energy	1463.93437466	Eh
Potential Energy	-2015.01986787	Eh
Kinetic Energy	1004.46497285	Eh
Virial Ratio	2.00606285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68983	10.89377	0.20394
y	16.02862	-14.64305	1.38557
z	6.35873	-5.88887	0.46986
μ [Debye]			3.75478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55489502	Eh
Dispersion correction	-0.01276643	Eh
Final Single Point Energy	-1010.45943742	Eh
Nuclear Repulsion	1081.52063728	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF180_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498047
Program:	Orca 5.0.3 - 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 )
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