/7H2O/7H2O-BF3/gas CONF72

Title:	/7H2O/7H2O-BF3/gas CONF72_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496601
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF72_orca
O	0.902959	2.012516	0.206069
H	0.570771	1.817672	1.168240
H	1.864103	1.633377	0.067457
H	0.662256	-2.399829	-0.016250
O	-2.602518	1.736742	2.103620
H	-2.700011	1.186568	1.309966
O	-0.552647	0.538165	-1.279751
H	0.287463	1.496147	-0.423152
H	-3.215954	1.379269	2.748059
H	-1.089692	0.949686	-1.962211
O	1.242797	-2.923171	-0.583298
H	0.637894	-3.375394	-1.176419
O	0.004827	1.411960	2.477304
H	-0.963498	1.623231	2.452626
H	0.033281	0.449870	2.476592
O	3.126216	0.987413	-0.270887
H	2.902756	0.271684	-0.938098
H	3.602717	0.567177	0.448120
O	2.259121	-0.788205	-1.959083
H	2.010082	-1.622668	-1.506186
H	1.412839	-0.408112	-2.218933
B	-1.302520	-0.507933	-0.559268
F	-1.577428	-1.593251	-1.364882
F	-0.485737	-0.902792	0.526542
F	-2.511629	0.017596	-0.054479

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.020486
O1	H2	1.036381
O1	H3	1.042477
H4	O11	0.965639
O5	H6	0.970610
O5	H9	0.958849
O7	H10	0.960999
O7	B22	1.475034
O11	H12	0.960315
O13	H14	0.991412
O13	H15	0.962511
O16	H17	1.003680
O16	H18	0.959491
O19	H20	0.981562
O19	H21	0.963424
B22	F25	1.411714
B22	F23	1.379313
B22	F24	1.414932

Total SCF energy

	Value	Units
Total Energy	-857.97846241	Eh
Nuclear Repulsion	809.89973588	Eh
Electronic Energy	-1667.87819829	Eh
One Electron Energy	-2802.97376711	Eh
Two Electron Energy	1135.09556881	Eh
Potential Energy	-1710.77593416	Eh
Kinetic Energy	852.79747175	Eh
Virial Ratio	2.00607529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.17427	-12.30260	-0.12833
y	6.14123	-6.05613	0.08509
z	4.01298	-3.27048	0.74250
μ [Debye]			1.92744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97846241	Eh
Dispersion correction	-0.01001994	Eh
Final Single Point Energy	-857.9000809	Eh
Nuclear Repulsion	809.89973588	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF72_orca
O	0.902679	2.013603	0.205366
H	0.563425	1.826270	1.166536
H	1.861172	1.626058	0.074623
H	0.661951	-2.401901	-0.013453
O	-2.601919	1.734119	2.105614
H	-2.700809	1.186710	1.310304
O	-0.551879	0.539119	-1.280372
H	0.286898	1.498877	-0.424201
H	-3.216108	1.376141	2.748957
H	-1.087260	0.949218	-1.964951
O	1.241305	-2.921803	-0.584193
H	0.634223	-3.374935	-1.174667
O	0.006528	1.412453	2.477381
H	-0.962358	1.621270	2.455144
H	0.037342	0.450302	2.477689
O	3.124443	0.987076	-0.271815
H	2.902327	0.272005	-0.939689
H	3.606254	0.567961	0.444154
O	2.259723	-0.789759	-1.959175
H	2.012167	-1.622953	-1.503641
H	1.413211	-0.411241	-2.219662
B	-1.302113	-0.506489	-0.560642
F	-1.573834	-1.591758	-1.366770
F	-0.487569	-0.901357	0.526324
F	-2.511358	0.018727	-0.057132

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.020041
O1	H2	1.036356
O1	H3	1.042110
H4	O11	0.965243
O5	H6	0.970543
O5	H9	0.958784
O7	H10	0.960970
O7	B22	1.474503
O11	H12	0.960488
O13	H14	0.991382
O13	H15	0.962644
O16	H17	1.003353
O16	H18	0.959380
O19	H20	0.981329
O19	H21	0.963178
B22	F25	1.411257
B22	F23	1.378943
B22	F24	1.414531

Total SCF energy

	Value	Units
Total Energy	-857.97845930	Eh
Nuclear Repulsion	810.00186449	Eh
Electronic Energy	-1667.98032378	Eh
One Electron Energy	-2803.19188950	Eh
Two Electron Energy	1135.21156571	Eh
Potential Energy	-1710.78372418	Eh
Kinetic Energy	852.80526488	Eh
Virial Ratio	2.00606609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.16755	-12.29732	-0.12977
y	6.12786	-6.04628	0.08159
z	4.03113	-3.27992	0.75121
μ [Debye]			1.94878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9784593	Eh
Dispersion correction	-0.010019	Eh
Final Single Point Energy	-857.90009064	Eh
Nuclear Repulsion	810.00186449	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF72_orca
O	0.901890	2.014993	0.206062
H	0.568580	1.821841	1.167937
H	1.861521	1.632808	0.069156
H	0.662098	-2.402060	-0.012230
O	-2.602684	1.732176	2.106846
H	-2.701582	1.185934	1.310814
O	-0.551256	0.539917	-1.280532
H	0.286012	1.500380	-0.423220
H	-3.216319	1.372848	2.749927
H	-1.085286	0.948816	-1.966867
O	1.240563	-2.922226	-0.583376
H	0.632311	-3.373608	-1.174091
O	0.006417	1.413578	2.478357
H	-0.962539	1.621477	2.454605
H	0.038241	0.451471	2.479925
O	3.122620	0.986166	-0.271750
H	2.900869	0.270576	-0.938996
H	3.605006	0.568172	0.444418
O	2.260041	-0.791404	-1.959055
H	2.011657	-1.624403	-1.503771
H	1.414108	-0.412746	-2.220873
B	-1.301799	-0.505511	-0.561368
F	-1.571520	-1.591075	-1.367588
F	-0.488975	-0.899874	0.526810
F	-2.511533	0.019462	-0.059397

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.019867
O1	H2	1.036150
O1	H3	1.041969
H4	O11	0.965092
O5	H6	0.970478
O5	H9	0.958758
O7	H10	0.960959
O7	B22	1.474256
O11	H12	0.960552
O13	H14	0.991293
O13	H15	0.962634
O16	H17	1.003225
O16	H18	0.959329
O19	H20	0.981257
O19	H21	0.963085
B22	F25	1.411038
B22	F23	1.378836
B22	F24	1.414332

Total SCF energy

	Value	Units
Total Energy	-857.97845098	Eh
Nuclear Repulsion	810.00572462	Eh
Electronic Energy	-1667.98417560	Eh
One Electron Energy	-2803.20229960	Eh
Two Electron Energy	1135.21812400	Eh
Potential Energy	-1710.78510291	Eh
Kinetic Energy	852.80665193	Eh
Virial Ratio	2.00606445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.17034	-12.29408	-0.12374
y	6.12040	-6.03780	0.08260
z	4.03364	-3.28619	0.74744
μ [Debye]			1.93712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97845098	Eh
Dispersion correction	-0.01001726	Eh
Final Single Point Energy	-857.90010579	Eh
Nuclear Repulsion	810.00572462	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF72_orca
O	0.902021	2.016111	0.206287
H	0.568362	1.822603	1.167976
H	1.861240	1.632784	0.069734
H	0.662410	-2.400265	-0.012278
O	-2.603361	1.730240	2.107905
H	-2.701356	1.184855	1.311233
O	-0.550938	0.541048	-1.281136
H	0.286377	1.501743	-0.423665
H	-3.216180	1.368827	2.750661
H	-1.084059	0.948569	-1.968957
O	1.239903	-2.924440	-0.581070
H	0.631094	-3.371326	-1.174534
O	0.006453	1.414593	2.478871
H	-0.962782	1.621055	2.455154
H	0.039660	0.452642	2.480255
O	3.122220	0.985880	-0.272252
H	2.899455	0.268884	-0.937902
H	3.606484	0.569500	0.443618
O	2.260463	-0.793482	-1.958890
H	2.009578	-1.626499	-1.504630
H	1.415488	-0.413296	-2.221992
B	-1.301586	-0.504383	-0.561683
F	-1.570497	-1.591198	-1.366988
F	-0.489537	-0.896921	0.527862
F	-2.512474	0.020179	-0.061821

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.020015
O1	H2	1.036156
O1	H3	1.041963
H4	O11	0.965289
O5	H6	0.970430
O5	H9	0.958802
O7	H10	0.960931
O7	B22	1.474453
O11	H12	0.960497
O13	H14	0.991265
O13	H15	0.962525
O16	H17	1.003393
O16	H18	0.959351
O19	H20	0.981434
O19	H21	0.963196
B22	F25	1.411126
B22	F23	1.379129
B22	F24	1.414432

Total SCF energy

	Value	Units
Total Energy	-857.97842390	Eh
Nuclear Repulsion	809.90962354	Eh
Electronic Energy	-1667.88804744	Eh
One Electron Energy	-2803.00433540	Eh
Two Electron Energy	1135.11628796	Eh
Potential Energy	-1710.78257797	Eh
Kinetic Energy	852.80415407	Eh
Virial Ratio	2.00606736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.17259	-12.29341	-0.12083
y	6.11356	-6.02718	0.08638
z	4.03118	-3.28902	0.74217
μ [Debye]			1.92384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9784239	Eh
Dispersion correction	-0.01001594	Eh
Final Single Point Energy	-857.9001087	Eh
Nuclear Repulsion	809.90962354	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF72_orca
O	0.902021	2.016111	0.206287
H	0.568362	1.822603	1.167976
H	1.861240	1.632784	0.069734
H	0.662410	-2.400265	-0.012278
O	-2.603361	1.730240	2.107905
H	-2.701356	1.184855	1.311233
O	-0.550938	0.541048	-1.281136
H	0.286377	1.501743	-0.423665
H	-3.216180	1.368827	2.750661
H	-1.084059	0.948569	-1.968957
O	1.239903	-2.924440	-0.581070
H	0.631094	-3.371326	-1.174534
O	0.006453	1.414593	2.478871
H	-0.962782	1.621055	2.455154
H	0.039660	0.452642	2.480255
O	3.122220	0.985880	-0.272252
H	2.899455	0.268884	-0.937902
H	3.606484	0.569500	0.443618
O	2.260463	-0.793482	-1.958890
H	2.009578	-1.626499	-1.504630
H	1.415488	-0.413296	-2.221992
B	-1.301586	-0.504383	-0.561683
F	-1.570497	-1.591198	-1.366988
F	-0.489537	-0.896921	0.527862
F	-2.512474	0.020179	-0.061821

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.020015
O1	H2	1.036156
O1	H3	1.041963
H4	O11	0.965289
O5	H6	0.970430
O5	H9	0.958802
O7	H10	0.960931
O7	B22	1.474453
O11	H12	0.960497
O13	H14	0.991265
O13	H15	0.962525
O16	H17	1.003393
O16	H18	0.959351
O19	H20	0.981434
O19	H21	0.963196
B22	F25	1.411126
B22	F23	1.379129
B22	F24	1.414432

Total SCF energy

	Value	Units
Total Energy	-857.97841199	Eh
Nuclear Repulsion	809.90962354	Eh
Electronic Energy	-1667.88803553	Eh
One Electron Energy	-2803.00382214	Eh
Two Electron Energy	1135.11578661	Eh
Potential Energy	-1710.78182200	Eh
Kinetic Energy	852.80341001	Eh
Virial Ratio	2.00606822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.17259	-12.29340	-0.12082
y	6.11356	-6.02719	0.08637
z	4.03118	-3.28897	0.74222
μ [Debye]			1.92396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97841199	Eh
Dispersion correction	-0.01001594	Eh
Final Single Point Energy	-857.90009679	Eh
Nuclear Repulsion	809.90962354	Eh

Report data

This HTML file

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

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