/9H2O/9Agua-BF3/gas CONF32

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF32_orca
B	0.352412	-1.774155	-0.343778
F	0.028815	-1.929054	-1.686012
F	0.411251	-2.974195	0.324619
F	1.597362	-1.112667	-0.235580
O	-0.715403	-0.929067	0.298050
H	-0.520029	-0.572744	1.261143
H	-1.183067	-0.211308	-0.274180
H	-0.901980	3.472002	-0.489282
H	0.148261	2.924465	-2.799967
H	2.397786	-1.560442	1.948766
O	-1.921205	0.764840	-1.115756
H	-1.292302	1.353647	-1.580401
O	-0.146984	-0.046779	2.557372
H	0.175388	0.868032	2.439858
H	-2.319595	0.178729	-1.795036
H	0.624380	-0.588613	2.826533
O	-0.070941	2.594635	-1.927014
H	0.774162	2.272474	-1.502202
O	-1.276937	3.529269	0.407537
H	-2.026159	2.926197	0.385392
O	2.000306	-1.742492	2.806142
H	1.577834	-2.596843	2.677838
O	0.693390	2.486202	1.836297
H	1.030783	3.126675	2.465940
H	-0.075466	2.916303	1.377299
O	-2.578664	-1.242843	-2.822745
H	-1.720647	-1.659420	-2.673696
H	-3.218348	-1.849543	-2.444432
O	1.978607	1.739558	-0.574922
H	1.989468	0.773964	-0.566999
H	1.729585	2.002653	0.327610

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	1.389353
B1	F3	1.374886
B1	F4	1.413921
B1	O5	1.505439
O5	H7	1.030211
O5	H6	1.045316
H8	O19	0.973733
H9	O17	0.958585
H10	O21	0.962406
O11	H15	0.981663
O11	H12	0.978830
O13	H16	0.980323
O13	H14	0.977043
O17	H18	0.999226
O19	H20	0.962039
O21	H22	0.961696
O23	H24	0.959422
O23	H25	0.993381
O26	H27	0.965373
O26	H28	0.959375
O29	H30	0.965688
O29	H31	0.972520

Total SCF energy

	Value	Units
Total Energy	-1010.55645597	Eh
Nuclear Repulsion	1082.30169227	Eh
Electronic Energy	-2092.85814825	Eh
One Electron Energy	-3557.20906823	Eh
Two Electron Energy	1464.35091998	Eh
Potential Energy	-2014.98319433	Eh
Kinetic Energy	1004.42673836	Eh
Virial Ratio	2.00610270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23579	4.88903	-0.34675
y	20.24674	-18.95840	1.28833
z	3.77647	-3.87269	-0.09622
μ [Debye]			3.40003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55645597	Eh
Dispersion correction	-0.01322127	Eh
Final Single Point Energy	-1010.46032832	Eh
Nuclear Repulsion	1082.30169227	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF32_orca
B	0.352444	-1.774642	-0.343734
F	0.028346	-1.930135	-1.685839
F	0.410889	-2.974325	0.325283
F	1.597795	-1.113725	-0.236228
O	-0.714768	-0.928769	0.297993
H	-0.519639	-0.572442	1.261143
H	-1.182497	-0.211156	-0.274356
H	-0.902514	3.472330	-0.488865
H	0.148111	2.925496	-2.799671
H	2.398339	-1.559664	1.949790
O	-1.920700	0.764685	-1.116228
H	-1.292494	1.353938	-1.581256
O	-0.146981	-0.046673	2.557376
H	0.174680	0.868435	2.440054
H	-2.319814	0.178792	-1.795331
H	0.624859	-0.587929	2.826209
O	-0.070992	2.594994	-1.926875
H	0.774160	2.272720	-1.502209
O	-1.277102	3.529040	0.408105
H	-2.026161	2.925775	0.385884
O	1.999824	-1.742627	2.806366
H	1.577157	-2.596631	2.676433
O	0.693603	2.486301	1.836070
H	1.031063	3.126644	2.465807
H	-0.075649	2.916295	1.377601
O	-2.578121	-1.242827	-2.822647
H	-1.720412	-1.660229	-2.673588
H	-3.218523	-1.848984	-2.444288
O	1.978273	1.739114	-0.575035
H	1.989315	0.773496	-0.567163
H	1.729570	2.002181	0.327593

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	1.389411
B1	F3	1.374860
B1	F4	1.413955
B1	O5	1.505409
O5	H7	1.030205
O5	H6	1.045324
H8	O19	0.973698
H9	O17	0.958650
H10	O21	0.962295
O11	H15	0.981704
O11	H12	0.978832
O13	H16	0.980289
O13	H14	0.977063
O17	H18	0.999242
O19	H20	0.962035
O21	H22	0.961693
O23	H24	0.959420
O23	H25	0.993397
O26	H27	0.965457
O26	H28	0.959529
O29	H30	0.965713
O29	H31	0.972520

Total SCF energy

	Value	Units
Total Energy	-1010.55644678	Eh
Nuclear Repulsion	1082.29587328	Eh
Electronic Energy	-2092.85232005	Eh
One Electron Energy	-3557.20045699	Eh
Two Electron Energy	1464.34813694	Eh
Potential Energy	-2014.98285318	Eh
Kinetic Energy	1004.42640640	Eh
Virial Ratio	2.00610303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23626	4.88833	-0.34793
y	20.25462	-18.96292	1.29170
z	3.77552	-3.87218	-0.09666
μ [Debye]			3.40913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55644678	Eh
Dispersion correction	-0.0132211	Eh
Final Single Point Energy	-1010.46032312	Eh
Nuclear Repulsion	1082.29587328	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF32_orca
B	0.352481	-1.774911	-0.343717
F	0.028440	-1.930502	-1.685856
F	0.410691	-2.974556	0.325399
F	1.597969	-1.114233	-0.236192
O	-0.714552	-0.928693	0.297814
H	-0.519653	-0.572395	1.261051
H	-1.182253	-0.211132	-0.274644
H	-0.902599	3.472234	-0.488289
H	0.148074	2.925822	-2.799680
H	2.397930	-1.559730	1.949153
O	-1.920524	0.764726	-1.116509
H	-1.292084	1.353986	-1.581214
O	-0.147218	-0.046345	2.557176
H	0.175622	0.868324	2.439703
H	-2.319125	0.178646	-1.795777
H	0.623833	-0.588441	2.826603
O	-0.071021	2.595597	-1.926761
H	0.774004	2.272807	-1.502200
O	-1.277373	3.529080	0.408573
H	-2.026252	2.925589	0.386333
O	1.999759	-1.741906	2.805996
H	1.577162	-2.596103	2.676996
O	0.693608	2.486450	1.836143
H	1.031310	3.126774	2.465767
H	-0.075410	2.916700	1.377483
O	-2.578326	-1.242981	-2.822610
H	-1.720287	-1.659755	-2.673448
H	-3.218328	-1.849395	-2.443904
O	1.978046	1.738800	-0.575115
H	1.988960	0.773174	-0.567359
H	1.729179	2.001843	0.327476

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	1.389442
B1	F3	1.374865
B1	F4	1.413965
B1	O5	1.505392
O5	H7	1.030217
O5	H6	1.045351
H8	O19	0.973678
H9	O17	0.958665
H10	O21	0.962241
O11	H15	0.981722
O11	H12	0.978833
O13	H16	0.980295
O13	H14	0.977059
O17	H18	0.999256
O19	H20	0.962037
O21	H22	0.961708
O23	H24	0.959418
O23	H25	0.993415
O26	H27	0.965495
O26	H28	0.959562
O29	H30	0.965719
O29	H31	0.972521

Total SCF energy

	Value	Units
Total Energy	-1010.55645149	Eh
Nuclear Repulsion	1082.28957359	Eh
Electronic Energy	-2092.84602508	Eh
One Electron Energy	-3557.18570552	Eh
Two Electron Energy	1464.33968045	Eh
Potential Energy	-2014.98253489	Eh
Kinetic Energy	1004.42608340	Eh
Virial Ratio	2.00610335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23540	4.88893	-0.34648
y	20.25577	-18.96594	1.28983
z	3.77584	-3.87165	-0.09581
μ [Debye]			3.40345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55645149	Eh
Dispersion correction	-0.01322152	Eh
Final Single Point Energy	-1010.46032681	Eh
Nuclear Repulsion	1082.28957359	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF32_orca
B	0.352481	-1.774911	-0.343717
F	0.028440	-1.930502	-1.685856
F	0.410691	-2.974556	0.325399
F	1.597969	-1.114233	-0.236192
O	-0.714552	-0.928693	0.297814
H	-0.519653	-0.572395	1.261051
H	-1.182253	-0.211132	-0.274644
H	-0.902599	3.472234	-0.488289
H	0.148074	2.925822	-2.799680
H	2.397930	-1.559730	1.949153
O	-1.920524	0.764726	-1.116509
H	-1.292084	1.353986	-1.581214
O	-0.147218	-0.046345	2.557176
H	0.175622	0.868324	2.439703
H	-2.319125	0.178646	-1.795777
H	0.623833	-0.588441	2.826603
O	-0.071021	2.595597	-1.926761
H	0.774004	2.272807	-1.502200
O	-1.277373	3.529080	0.408573
H	-2.026252	2.925589	0.386333
O	1.999759	-1.741906	2.805996
H	1.577162	-2.596103	2.676996
O	0.693608	2.486450	1.836143
H	1.031310	3.126774	2.465767
H	-0.075410	2.916700	1.377483
O	-2.578326	-1.242981	-2.822610
H	-1.720287	-1.659755	-2.673448
H	-3.218328	-1.849395	-2.443904
O	1.978046	1.738800	-0.575115
H	1.988960	0.773174	-0.567359
H	1.729179	2.001843	0.327476

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	1.389442
B1	F3	1.374865
B1	F4	1.413965
B1	O5	1.505392
O5	H7	1.030217
O5	H6	1.045351
H8	O19	0.973678
H9	O17	0.958665
H10	O21	0.962241
O11	H15	0.981722
O11	H12	0.978833
O13	H16	0.980295
O13	H14	0.977059
O17	H18	0.999256
O19	H20	0.962037
O21	H22	0.961708
O23	H24	0.959418
O23	H25	0.993415
O26	H27	0.965495
O26	H28	0.959562
O29	H30	0.965719
O29	H31	0.972521

Total SCF energy

	Value	Units
Total Energy	-1010.55645422	Eh
Nuclear Repulsion	1082.28957359	Eh
Electronic Energy	-2092.84602781	Eh
One Electron Energy	-3557.18581107	Eh
Two Electron Energy	1464.33978326	Eh
Potential Energy	-2014.98255763	Eh
Kinetic Energy	1004.42610340	Eh
Virial Ratio	2.00610334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23540	4.88889	-0.34651
y	20.25577	-18.96580	1.28997
z	3.77584	-3.87166	-0.09582
μ [Debye]			3.40380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55645422	Eh
Dispersion correction	-0.01322152	Eh
Final Single Point Energy	-1010.46032954	Eh
Nuclear Repulsion	1082.28957359	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498080
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