/8H2O/8h2O-BF3/water CONF15

Title:	/8H2O/8h2O-BF3/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495859
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/water CONF15_orca
B	0.509901	-1.926338	0.054869
F	0.526999	-1.244886	-1.170350
F	-0.646208	-2.679426	0.157633
F	1.648361	-2.705866	0.149623
O	0.521875	-0.961774	1.210962
H	-0.370265	-0.498378	1.475733
H	1.239769	-0.231834	1.214720
H	-0.046788	2.841876	0.572903
H	-1.173025	1.395438	-1.834521
O	2.114341	1.015119	1.244096
H	2.755497	1.031497	1.965057
O	-1.553382	0.274142	1.871623
H	-1.933376	-0.069926	2.687949
H	1.440312	1.722353	1.437570
H	-2.238771	0.130568	1.155640
O	0.093367	2.711371	1.532314
H	-0.563535	2.041105	1.773380
O	-1.644467	0.590132	-2.130835
H	-0.982804	-0.104579	-2.047003
O	-3.227633	-0.155289	-0.085457
H	-3.243206	-1.115997	-0.144512
H	-2.685128	0.131007	-0.859368
O	2.279112	1.490591	-1.513221
H	2.007946	0.638201	-1.868704
H	2.407896	1.316822	-0.563599
O	-0.126948	2.715742	-1.234515
H	0.762861	2.324645	-1.406698
H	-0.155278	3.533838	-1.741398

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	1.383016
B1	F2	1.402081
B1	O5	1.505682
B1	F3	1.383579
O5	H7	1.023816
O5	H6	1.039593
H8	O16	0.978338
H9	O18	0.979070
O10	H14	0.995955
O10	H11	0.964953
O12	H13	0.963933
O12	H15	1.001500
O16	H17	0.968963
O18	H19	0.963042
O20	H22	0.987530
O20	H21	0.962647
O23	H25	0.973942
O23	H24	0.962532
O26	H28	0.962816
O26	H27	0.987099

Solvation input


CPCM Dielectric	-0.07510546Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31918530	Eh
Nuclear Repulsion	950.83957475	Eh
Electronic Energy	-1885.15876005	Eh
One Electron Energy	-3188.77483340	Eh
Two Electron Energy	1303.61607335	Eh
Potential Energy	-1862.83275587	Eh
Kinetic Energy	928.51357058	Eh
Virial Ratio	2.00625259

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.81775	4.91204	0.09429
y	22.34302	-20.19719	2.14583
z	2.45730	-0.81490	1.64240
μ [Debye]			6.87271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3191853	Eh
Dispersion correction	-0.01201906	Eh
Final Single Point Energy	-934.2314889	Eh
CPCM Dielectric	-0.07510546	Eh
Nuclear Repulsion	950.83957475	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF15_orca
B	0.510375	-1.924868	0.052122
F	0.527619	-1.245076	-1.174653
F	-0.647176	-2.675787	0.154912
F	1.647157	-2.708048	0.149158
O	0.522798	-0.960611	1.207788
H	-0.369762	-0.498286	1.473118
H	1.240813	-0.231001	1.213543
H	-0.047034	2.841327	0.571497
H	-1.175190	1.396453	-1.837452
O	2.116400	1.016359	1.245758
H	2.753629	1.032749	1.968986
O	-1.552396	0.273821	1.872235
H	-1.929862	-0.071180	2.689443
H	1.439285	1.721850	1.437933
H	-2.239835	0.128699	1.158123
O	0.092634	2.712842	1.531506
H	-0.564709	2.042834	1.773770
O	-1.646814	0.590078	-2.131640
H	-0.983093	-0.103823	-2.049259
O	-3.228804	-0.156010	-0.083002
H	-3.242824	-1.117160	-0.142738
H	-2.686692	0.132149	-0.857731
O	2.279864	1.487829	-1.513764
H	2.005933	0.632534	-1.860681
H	2.410144	1.323250	-0.562441
O	-0.127069	2.713863	-1.236392
H	0.764584	2.324195	-1.401719
H	-0.152554	3.531166	-1.744515

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	1.383857
B1	F2	1.402637
B1	O5	1.505161
B1	F3	1.383607
O5	H7	1.023674
O5	H6	1.039619
H8	O16	0.978587
H9	O18	0.979396
O10	H14	0.996561
O10	H11	0.964048
O12	H13	0.964020
O12	H15	1.001793
O16	H17	0.969382
O18	H19	0.963748
O20	H22	0.988497
O20	H21	0.963107
O23	H25	0.974205
O23	H24	0.962766
O26	H28	0.962716
O26	H27	0.987025

Solvation input


CPCM Dielectric	-0.07518709Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31923387	Eh
Nuclear Repulsion	950.71056298	Eh
Electronic Energy	-1885.02979684	Eh
One Electron Energy	-3188.50684729	Eh
Two Electron Energy	1303.47705044	Eh
Potential Energy	-1862.82223756	Eh
Kinetic Energy	928.50300370	Eh
Virial Ratio	2.00626409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.81499	4.91072	0.09573
y	22.33937	-20.18885	2.15052
z	2.48910	-0.83075	1.65834
μ [Debye]			6.90696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31923387	Eh
Dispersion correction	-0.01201845	Eh
Final Single Point Energy	-934.23153964	Eh
CPCM Dielectric	-0.07518709	Eh
Nuclear Repulsion	950.71056298	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF15_orca
B	0.511145	-1.922104	0.046696
F	0.529966	-1.243911	-1.181868
F	-0.648216	-2.670570	0.148203
F	1.646177	-2.709499	0.146482
O	0.524706	-0.958085	1.201201
H	-0.368404	-0.498387	1.469349
H	1.242459	-0.228782	1.210254
H	-0.046930	2.842660	0.570407
H	-1.179460	1.397929	-1.837692
O	2.118570	1.020179	1.251460
H	2.750528	1.036150	1.978331
O	-1.550041	0.272884	1.873563
H	-1.926005	-0.074980	2.690362
H	1.439607	1.725609	1.439843
H	-2.239547	0.130111	1.160402
O	0.091412	2.714864	1.530912
H	-0.566507	2.044787	1.772744
O	-1.652393	0.592244	-2.132948
H	-0.987681	-0.101864	-2.053112
O	-3.229571	-0.156601	-0.078895
H	-3.244602	-1.118266	-0.136688
H	-2.688540	0.129507	-0.856279
O	2.281567	1.484228	-1.508689
H	2.005683	0.627373	-1.850931
H	2.415085	1.323421	-0.557284
O	-0.126002	2.711113	-1.237091
H	0.761456	2.313981	-1.405795
H	-0.147054	3.526153	-1.749005

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	1.385007
B1	F2	1.403449
B1	O5	1.504127
B1	F3	1.383699
O5	H7	1.023296
O5	H6	1.039649
H8	O16	0.978795
H9	O18	0.979781
O10	H14	0.997051
O10	H11	0.963311
O12	H15	1.002198
O12	H13	0.964116
O16	H17	0.969713
O18	H19	0.964366
O20	H22	0.989393
O20	H21	0.963517
O23	H25	0.974093
O23	H24	0.963038
O26	H28	0.962699
O26	H27	0.986791

Solvation input


CPCM Dielectric	-0.07518263Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31920367	Eh
Nuclear Repulsion	950.61508526	Eh
Electronic Energy	-1884.93428893	Eh
One Electron Energy	-3188.31033161	Eh
Two Electron Energy	1303.37604268	Eh
Potential Energy	-1862.81324252	Eh
Kinetic Energy	928.49403885	Eh
Virial Ratio	2.00627378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82050	4.90985	0.08934
y	22.31453	-20.17438	2.14015
z	2.53627	-0.87250	1.66377
μ [Debye]			6.89400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31920367	Eh
Dispersion correction	-0.01201863	Eh
Final Single Point Energy	-934.23152521	Eh
CPCM Dielectric	-0.07518263	Eh
Nuclear Repulsion	950.61508526	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF15_orca
B	0.511676	-1.919715	0.042211
F	0.532187	-1.242069	-1.186980
F	-0.648616	-2.666992	0.142589
F	1.645988	-2.708735	0.142873
O	0.526116	-0.955490	1.195680
H	-0.367155	-0.497562	1.466478
H	1.243665	-0.226437	1.207140
H	-0.048132	2.842380	0.568381
H	-1.182421	1.397546	-1.839355
O	2.119294	1.023990	1.255919
H	2.748826	1.038762	1.985069
O	-1.548393	0.272250	1.873916
H	-1.922234	-0.076700	2.691252
H	1.439219	1.728420	1.443634
H	-2.239244	0.128542	1.162124
O	0.090430	2.716536	1.529106
H	-0.566716	2.046202	1.772151
O	-1.657322	0.592342	-2.132970
H	-0.992490	-0.101799	-2.055413
O	-3.230572	-0.156718	-0.075700
H	-3.244961	-1.118301	-0.134395
H	-2.690387	0.130460	-0.853242
O	2.282624	1.478867	-1.505307
H	2.004420	0.620771	-1.842587
H	2.417737	1.322144	-0.553578
O	-0.125286	2.707091	-1.239632
H	0.764090	2.312360	-1.403524
H	-0.144943	3.521990	-1.751889

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	1.385406
B1	F2	1.403758
B1	O5	1.503472
B1	F3	1.383754
O5	H7	1.022999
O5	H6	1.039694
H8	O16	0.978789
H9	O18	0.979844
O10	H14	0.996976
O10	H11	0.963425
O12	H13	0.964138
O12	H15	1.002285
O16	H17	0.969670
O18	H19	0.964286
O20	H22	0.989365
O20	H21	0.963480
O23	H25	0.973964
O23	H24	0.963060
O26	H28	0.962733
O26	H27	0.986744

Solvation input


CPCM Dielectric	-0.07513706Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31923021	Eh
Nuclear Repulsion	950.69799983	Eh
Electronic Energy	-1885.01723004	Eh
One Electron Energy	-3188.47469156	Eh
Two Electron Energy	1303.45746152	Eh
Potential Energy	-1862.81433647	Eh
Kinetic Energy	928.49510626	Eh
Virial Ratio	2.00627265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82398	4.91337	0.08939
y	22.29499	-20.15724	2.13774
z	2.58451	-0.90448	1.68003
μ [Debye]			6.91464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31923021	Eh
Dispersion correction	-0.0120217	Eh
Final Single Point Energy	-934.23153717	Eh
CPCM Dielectric	-0.07513706	Eh
Nuclear Repulsion	950.69799983	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF15_orca
B	0.511676	-1.919715	0.042211
F	0.532187	-1.242069	-1.186980
F	-0.648616	-2.666992	0.142589
F	1.645988	-2.708735	0.142873
O	0.526116	-0.955490	1.195680
H	-0.367155	-0.497562	1.466478
H	1.243665	-0.226437	1.207140
H	-0.048132	2.842380	0.568381
H	-1.182421	1.397546	-1.839355
O	2.119294	1.023990	1.255919
H	2.748826	1.038762	1.985069
O	-1.548393	0.272250	1.873916
H	-1.922234	-0.076700	2.691252
H	1.439219	1.728420	1.443634
H	-2.239244	0.128542	1.162124
O	0.090430	2.716536	1.529106
H	-0.566716	2.046202	1.772151
O	-1.657322	0.592342	-2.132970
H	-0.992490	-0.101799	-2.055413
O	-3.230572	-0.156718	-0.075700
H	-3.244961	-1.118301	-0.134395
H	-2.690387	0.130460	-0.853242
O	2.282624	1.478867	-1.505307
H	2.004420	0.620771	-1.842587
H	2.417737	1.322144	-0.553578
O	-0.125286	2.707091	-1.239632
H	0.764090	2.312360	-1.403524
H	-0.144943	3.521990	-1.751889

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	1.385406
B1	F2	1.403758
B1	O5	1.503472
B1	F3	1.383754
O5	H7	1.022999
O5	H6	1.039694
H8	O16	0.978789
H9	O18	0.979844
O10	H14	0.996976
O10	H11	0.963425
O12	H13	0.964138
O12	H15	1.002285
O16	H17	0.969670
O18	H19	0.964286
O20	H22	0.989365
O20	H21	0.963480
O23	H25	0.973964
O23	H24	0.963060
O26	H28	0.962733
O26	H27	0.986744

Solvation input


CPCM Dielectric	-0.07513963Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31918428	Eh
Nuclear Repulsion	950.69799983	Eh
Electronic Energy	-1885.01718410	Eh
One Electron Energy	-3188.47396531	Eh
Two Electron Energy	1303.45678121	Eh
Potential Energy	-1862.81357094	Eh
Kinetic Energy	928.49438667	Eh
Virial Ratio	2.00627338

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82398	4.91269	0.08872
y	22.29499	-20.15707	2.13791
z	2.58451	-0.90433	1.68018
μ [Debye]			6.91517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31918428	Eh
Dispersion correction	-0.0120217	Eh
Final Single Point Energy	-934.23149124	Eh
CPCM Dielectric	-0.07513963	Eh
Nuclear Repulsion	950.69799983	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