/7H2O/7H2O-BF3/water CONF47

Title:	/7H2O/7H2O-BF3/water CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496439
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF47_orca
O	0.824174	1.429757	1.222761
H	1.632228	0.813625	1.348234
H	1.033237	1.993658	0.379893
H	2.934450	-0.176688	0.328277
O	2.648361	0.048418	-1.418227
H	3.215875	-0.422394	-2.036468
O	-1.037984	-0.033534	0.366086
H	0.047802	0.812067	0.921605
H	1.782962	-0.380749	-1.488094
H	-1.771247	-0.056271	1.028963
O	2.838504	-0.146470	1.306144
H	2.473114	-1.007907	1.541162
O	-3.011915	-0.081434	2.184404
H	-3.646767	-0.710630	1.826008
H	-2.645227	-0.527740	2.954544
O	1.252474	2.621969	-0.975044
H	0.366087	2.445482	-1.371440
H	1.834621	1.954236	-1.371659
O	-1.263679	1.918125	-1.759586
H	-1.158017	1.380853	-2.551490
H	-1.341280	1.265468	-1.041866
B	-0.733757	-1.334366	-0.214091
F	0.036999	-1.123485	-1.385638
F	0.016294	-2.140759	0.656431
F	-1.907339	-2.012966	-0.562930

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	1.036817
O1	H2	1.023872
O1	H3	1.035431
H4	O11	0.983027
O5	H6	0.962267
O5	H9	0.968494
O7	H10	0.988735
O7	B22	1.456476
O11	H12	0.964789
O13	H15	0.962686
O13	H14	0.963002
O16	H18	0.970601
O16	H17	0.986894
O19	H21	0.973193
O19	H20	0.962776
B22	F24	1.403800
B22	F23	1.418118
B22	F25	1.399815

Solvation input


CPCM Dielectric	-0.07417998Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02396053	Eh
Nuclear Repulsion	811.90451625	Eh
Electronic Energy	-1669.92847679	Eh
One Electron Energy	-2807.01810870	Eh
Two Electron Energy	1137.08963191	Eh
Potential Energy	-1710.70330905	Eh
Kinetic Energy	852.67934852	Eh
Virial Ratio	2.00626802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.88772	-5.96101	0.92671
y	13.66729	-14.12451	-0.45722
z	2.39029	-2.21824	0.17206
μ [Debye]			2.66276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02396053	Eh
Dispersion correction	-0.01034981	Eh
Final Single Point Energy	-857.94675523	Eh
CPCM Dielectric	-0.07417998	Eh
Nuclear Repulsion	811.90451625	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF47_orca
O	0.824093	1.428843	1.223887
H	1.637257	0.818627	1.347032
H	1.027617	1.996275	0.382319
H	2.934233	-0.177356	0.328166
O	2.650647	0.046103	-1.418678
H	3.218013	-0.426413	-2.036151
O	-1.037555	-0.033417	0.365451
H	0.050793	0.806474	0.922666
H	1.784595	-0.381702	-1.488916
H	-1.769584	-0.058077	1.029444
O	2.839654	-0.145484	1.305923
H	2.477803	-1.007409	1.543001
O	-3.012038	-0.081003	2.182573
H	-3.651329	-0.708543	1.828484
H	-2.646502	-0.526179	2.954442
O	1.250811	2.623199	-0.973694
H	0.364624	2.446342	-1.370276
H	1.834038	1.959016	-1.373940
O	-1.265264	1.918944	-1.759276
H	-1.158730	1.384030	-2.552485
H	-1.340923	1.264426	-1.043126
B	-0.734587	-1.335167	-0.214258
F	0.036811	-1.126352	-1.385398
F	0.013740	-2.144063	0.655208
F	-1.908249	-2.012849	-0.564418

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	1.037338
O1	H2	1.024092
O1	H3	1.035199
H4	O11	0.982838
O5	H6	0.962522
O5	H9	0.968502
O7	H10	0.988616
O7	B22	1.456848
O11	H12	0.964395
O13	H15	0.963110
O13	H14	0.963264
O16	H18	0.970304
O16	H17	0.986855
O19	H21	0.973134
O19	H20	0.962633
B22	F24	1.403666
B22	F23	1.417825
B22	F25	1.399767

Solvation input


CPCM Dielectric	-0.07422766Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02383481	Eh
Nuclear Repulsion	811.68107889	Eh
Electronic Energy	-1669.70491370	Eh
One Electron Energy	-2806.58990476	Eh
Two Electron Energy	1136.88499107	Eh
Potential Energy	-1710.70256384	Eh
Kinetic Energy	852.67872903	Eh
Virial Ratio	2.00626860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89894	-5.96768	0.93126
y	13.68518	-14.13250	-0.44732
z	2.39808	-2.21932	0.17876
μ [Debye]			2.66500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02383481	Eh
Dispersion correction	-0.01034008	Eh
Final Single Point Energy	-857.94672591	Eh
CPCM Dielectric	-0.07422766	Eh
Nuclear Repulsion	811.68107889	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF47_orca
O	0.825303	1.427842	1.223721
H	1.633929	0.811721	1.348497
H	1.034018	1.993153	0.382650
H	2.937761	-0.175227	0.328125
O	2.654271	0.042278	-1.419285
H	3.221825	-0.430899	-2.036414
O	-1.037619	-0.032702	0.364635
H	0.046171	0.811269	0.922832
H	1.788431	-0.385844	-1.489278
H	-1.768960	-0.059518	1.029297
O	2.842037	-0.143392	1.305698
H	2.485385	-1.007115	1.542742
O	-3.013465	-0.080083	2.181691
H	-3.653451	-0.707651	1.828385
H	-2.648009	-0.525674	2.953771
O	1.247307	2.627137	-0.972755
H	0.361000	2.449365	-1.368508
H	1.830867	1.965367	-1.375237
O	-1.267281	1.920155	-1.759901
H	-1.160245	1.385168	-2.552807
H	-1.343001	1.266078	-1.043407
B	-0.735208	-1.335765	-0.213759
F	0.036355	-1.129114	-1.384746
F	0.011664	-2.145270	0.656048
F	-1.909118	-2.013018	-0.564012

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	1.038144
O1	H2	1.024231
O1	H3	1.034669
H4	O11	0.982764
O5	H6	0.962737
O5	H9	0.968435
O7	H10	0.988612
O7	B22	1.457383
O11	H12	0.964058
O13	H15	0.963440
O13	H14	0.963457
O16	H18	0.969780
O16	H17	0.986795
O19	H21	0.973095
O19	H20	0.962480
B22	F24	1.403453
B22	F23	1.417471
B22	F25	1.399791

Solvation input


CPCM Dielectric	-0.07434586Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02370837	Eh
Nuclear Repulsion	811.35736408	Eh
Electronic Energy	-1669.38107245	Eh
One Electron Energy	-2805.95158182	Eh
Two Electron Energy	1136.57050936	Eh
Potential Energy	-1710.70228949	Eh
Kinetic Energy	852.67858112	Eh
Virial Ratio	2.00626863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.90935	-5.97299	0.93636
y	13.69115	-14.14150	-0.45035
z	2.39573	-2.21370	0.18203
μ [Debye]			2.68124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02370837	Eh
Dispersion correction	-0.01032784	Eh
Final Single Point Energy	-857.94675258	Eh
CPCM Dielectric	-0.07434586	Eh
Nuclear Repulsion	811.35736408	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF47_orca
O	0.825573	1.426097	1.223514
H	1.637881	0.814223	1.347159
H	1.030540	1.994071	0.383666
H	2.940939	-0.175661	0.327637
O	2.657659	0.038764	-1.419570
H	3.225059	-0.434898	-2.036296
O	-1.037428	-0.032932	0.364126
H	0.049385	0.805932	0.921879
H	1.791734	-0.388891	-1.489947
H	-1.769344	-0.058779	1.028344
O	2.844320	-0.142691	1.305181
H	2.483812	-1.004809	1.542654
O	-3.014101	-0.079756	2.181950
H	-3.652610	-0.707578	1.826742
H	-2.649174	-0.526269	2.953514
O	1.245092	2.630342	-0.971707
H	0.359119	2.452906	-1.368362
H	1.828429	1.968066	-1.373085
O	-1.268020	1.921195	-1.759753
H	-1.161933	1.386329	-2.552938
H	-1.344800	1.267089	-1.043401
B	-0.736216	-1.336638	-0.213731
F	0.035723	-1.130436	-1.384429
F	0.009635	-2.144957	0.657890
F	-1.911303	-2.012461	-0.563052

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	1.038295
O1	H2	1.024462
O1	H3	1.034384
H4	O11	0.982860
O5	H6	0.962626
O5	H9	0.968332
O7	H10	0.988714
O7	B22	1.457497
O11	H12	0.964161
O13	H15	0.963253
O13	H14	0.963342
O16	H18	0.969534
O16	H17	0.986796
O19	H21	0.973093
O19	H20	0.962538
B22	F24	1.403352
B22	F23	1.417372
B22	F25	1.399854

Solvation input


CPCM Dielectric	-0.07430741Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02365568	Eh
Nuclear Repulsion	811.14651537	Eh
Electronic Energy	-1669.17017106	Eh
One Electron Energy	-2805.52825844	Eh
Two Electron Energy	1136.35808739	Eh
Potential Energy	-1710.70213879	Eh
Kinetic Energy	852.67848311	Eh
Virial Ratio	2.00626868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.92070	-5.98280	0.93790
y	13.69467	-14.14519	-0.45053
z	2.38715	-2.21137	0.17578
μ [Debye]			2.68222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02365568	Eh
Dispersion correction	-0.01032097	Eh
Final Single Point Energy	-857.94678634	Eh
CPCM Dielectric	-0.07430741	Eh
Nuclear Repulsion	811.14651537	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF47_orca
O	0.825723	1.422333	1.223933
H	1.640943	0.813240	1.344627
H	1.026132	1.994316	0.386637
H	2.943448	-0.176148	0.326232
O	2.666022	0.032008	-1.420868
H	3.233283	-0.446380	-2.033920
O	-1.036931	-0.033434	0.363842
H	0.050478	0.800713	0.921435
H	1.799376	-0.393725	-1.491185
H	-1.769236	-0.059209	1.027419
O	2.848550	-0.139456	1.303888
H	2.493078	-1.002718	1.545937
O	-3.014611	-0.079420	2.180407
H	-3.657365	-0.704968	1.828989
H	-2.652001	-0.524436	2.953719
O	1.239266	2.636064	-0.969256
H	0.353201	2.457022	-1.365097
H	1.824832	1.980331	-1.377532
O	-1.272622	1.923119	-1.758733
H	-1.163906	1.391712	-2.554033
H	-1.345955	1.266094	-1.044762
B	-0.737730	-1.337927	-0.214213
F	0.035234	-1.132994	-1.384025
F	0.005333	-2.147234	0.658534
F	-1.914571	-2.010644	-0.563992

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	1.038711
O1	H2	1.024766
O1	H3	1.033631
H4	O11	0.982936
O5	H6	0.962535
O5	H9	0.968126
O7	H10	0.988569
O7	B22	1.457865
O11	H12	0.964453
O13	H15	0.963087
O13	H14	0.963295
O16	H18	0.969310
O16	H17	0.986842
O19	H21	0.973044
O19	H20	0.962660
B22	F24	1.403142
B22	F23	1.417015
B22	F25	1.399946

Solvation input


CPCM Dielectric	-0.07440009Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02343397	Eh
Nuclear Repulsion	810.66651072	Eh
Electronic Energy	-1668.68994469	Eh
One Electron Energy	-2804.59013611	Eh
Two Electron Energy	1135.90019142	Eh
Potential Energy	-1710.70224756	Eh
Kinetic Energy	852.67881359	Eh
Virial Ratio	2.00626803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.94244	-5.99769	0.94475
y	13.70550	-14.15222	-0.44672
z	2.38879	-2.21126	0.17753
μ [Debye]			2.69433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02343397	Eh
Dispersion correction	-0.01030168	Eh
Final Single Point Energy	-857.94680714	Eh
CPCM Dielectric	-0.07440009	Eh
Nuclear Repulsion	810.66651072	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF47_orca
O	0.826525	1.417595	1.223461
H	1.645197	0.811987	1.342033
H	1.023043	1.993461	0.389538
H	2.952415	-0.175637	0.325439
O	2.681180	0.019283	-1.420188
H	3.247065	-0.467389	-2.028096
O	-1.035983	-0.033302	0.363399
H	0.052113	0.794178	0.919788
H	1.811245	-0.398688	-1.493253
H	-1.768264	-0.058411	1.027003
O	2.853284	-0.136064	1.302831
H	2.502242	-1.000490	1.546887
O	-3.015382	-0.077997	2.179641
H	-3.661041	-0.701286	1.829509
H	-2.654349	-0.523305	2.953596
O	1.227912	2.647181	-0.966234
H	0.342495	2.464779	-1.361939
H	1.817315	2.001008	-1.382402
O	-1.278723	1.924748	-1.757284
H	-1.169117	1.395256	-2.553693
H	-1.351145	1.266254	-1.044629
B	-0.740452	-1.339021	-0.215246
F	0.034672	-1.137696	-1.383603
F	-0.002436	-2.151794	0.658221
F	-1.919838	-2.006387	-0.566793

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	1.039509
O1	H2	1.025204
O1	H3	1.032312
H4	O11	0.983203
O5	H6	0.962615
O5	H9	0.967897
O7	H10	0.988553
O7	B22	1.458448
O11	H12	0.964379
O13	H15	0.963146
O13	H14	0.963305
O16	H18	0.968572
O16	H17	0.986821
O19	H21	0.973004
O19	H20	0.962623
B22	F24	1.402930
B22	F23	1.416477
B22	F25	1.399969

Solvation input


CPCM Dielectric	-0.07453357Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02305514	Eh
Nuclear Repulsion	809.92047999	Eh
Electronic Energy	-1667.94353513	Eh
One Electron Energy	-2803.12426318	Eh
Two Electron Energy	1135.18072805	Eh
Potential Energy	-1710.70332702	Eh
Kinetic Energy	852.68027188	Eh
Virial Ratio	2.00626587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98027	-6.02454	0.95573
y	13.72135	-14.15972	-0.43837
z	2.39446	-2.21877	0.17568
μ [Debye]			2.70967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02305514	Eh
Dispersion correction	-0.01027241	Eh
Final Single Point Energy	-857.94682567	Eh
CPCM Dielectric	-0.07453357	Eh
Nuclear Repulsion	809.92047999	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF47_orca
O	0.826525	1.417595	1.223461
H	1.645197	0.811987	1.342033
H	1.023043	1.993461	0.389538
H	2.952415	-0.175637	0.325439
O	2.681180	0.019283	-1.420188
H	3.247065	-0.467389	-2.028096
O	-1.035983	-0.033302	0.363399
H	0.052113	0.794178	0.919788
H	1.811245	-0.398688	-1.493253
H	-1.768264	-0.058411	1.027003
O	2.853284	-0.136064	1.302831
H	2.502242	-1.000490	1.546887
O	-3.015382	-0.077997	2.179641
H	-3.661041	-0.701286	1.829509
H	-2.654349	-0.523305	2.953596
O	1.227912	2.647181	-0.966234
H	0.342495	2.464779	-1.361939
H	1.817315	2.001008	-1.382402
O	-1.278723	1.924748	-1.757284
H	-1.169117	1.395256	-2.553693
H	-1.351145	1.266254	-1.044629
B	-0.740452	-1.339021	-0.215246
F	0.034672	-1.137696	-1.383603
F	-0.002436	-2.151794	0.658221
F	-1.919838	-2.006387	-0.566793

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	1.039509
O1	H2	1.025204
O1	H3	1.032312
H4	O11	0.983203
O5	H6	0.962615
O5	H9	0.967897
O7	H10	0.988553
O7	B22	1.458448
O11	H12	0.964379
O13	H15	0.963146
O13	H14	0.963305
O16	H18	0.968572
O16	H17	0.986821
O19	H21	0.973004
O19	H20	0.962623
B22	F24	1.402930
B22	F23	1.416477
B22	F25	1.399969

Solvation input


CPCM Dielectric	-0.07453271Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02307434	Eh
Nuclear Repulsion	809.92047999	Eh
Electronic Energy	-1667.94355433	Eh
One Electron Energy	-2803.12499876	Eh
Two Electron Energy	1135.18144443	Eh
Potential Energy	-1710.70431317	Eh
Kinetic Energy	852.68123884	Eh
Virial Ratio	2.00626475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98027	-6.02478	0.95549
y	13.72135	-14.15966	-0.43831
z	2.39446	-2.21879	0.17567
μ [Debye]			2.70906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02307434	Eh
Dispersion correction	-0.01027241	Eh
Final Single Point Energy	-857.94684487	Eh
CPCM Dielectric	-0.07453271	Eh
Nuclear Repulsion	809.92047999	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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