/9H2O/9Agua-BF3/water CONF27

Title:	/9H2O/9Agua-BF3/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497982
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF27_orca
B	0.053665	-2.067682	-0.866655
F	0.790899	-2.363172	-1.997064
F	-1.139594	-1.422085	-1.232722
F	-0.239778	-3.198846	-0.126200
O	0.898027	-1.165133	0.000342
H	0.584378	-1.087232	0.974125
H	1.041076	-0.191830	-0.370981
H	-0.710751	1.829979	2.508026
H	2.211174	-0.166019	-3.298843
H	1.715709	3.560985	1.177255
O	1.220134	1.156126	-0.830512
H	1.715116	1.095988	-1.687745
O	0.064379	-0.939610	2.378163
H	0.141593	0.017941	2.664028
H	0.314315	1.526297	-1.020236
H	0.559297	-1.464843	3.016784
O	2.546553	0.734576	-3.129942
H	3.480396	0.603860	-2.913641
O	0.110890	1.608076	2.984503
H	0.827267	2.001873	2.436088
O	2.030002	2.668002	1.350871
H	1.819728	2.173362	0.533440
O	-1.229856	2.096273	-1.205448
H	-1.680741	1.403644	-1.704856
H	-1.616324	2.047932	-0.300103
O	-2.181502	1.854185	1.352337
H	-2.977233	2.347926	1.577273
H	-2.428528	0.899185	1.394463
O	-2.635826	-0.823742	1.446254
H	-1.787359	-1.033119	1.879634
H	-2.488124	-1.061287	0.519892

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	1.383443
B1	F3	1.405229
B1	F2	1.381540
B1	O5	1.509710
O5	H7	1.051505
O5	H6	1.026011
H8	O19	0.975380
H9	O17	0.975745
H10	O21	0.962466
O11	H12	0.991702
O11	H15	0.996760
O13	H14	1.002290
O13	H16	0.963665
O17	H18	0.967438
O19	H20	0.984394
O21	H22	0.978303
O23	H25	0.985568
O23	H24	0.965630
O26	H28	0.987330
O26	H27	0.963101
O29	H31	0.967672
O29	H30	0.975476

Solvation input


CPCM Dielectric	-0.08315420Eh
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	-1010.60598220	Eh
Nuclear Repulsion	1074.86050915	Eh
Electronic Energy	-2085.46649135	Eh
One Electron Energy	-3542.08059913	Eh
Two Electron Energy	1456.61410778	Eh
Potential Energy	-2014.86160024	Eh
Kinetic Energy	1004.25561804	Eh
Virial Ratio	2.00632345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00025	-0.65035	0.34990
y	23.23807	-20.88626	2.35181
z	10.53066	-10.38475	0.14591
μ [Debye]			6.05499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6059822	Eh
Dispersion correction	-0.01317515	Eh
Final Single Point Energy	-1010.51347539	Eh
CPCM Dielectric	-0.0831542	Eh
Nuclear Repulsion	1074.86050915	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF27_orca
B	0.052959	-2.068259	-0.866390
F	0.794543	-2.365229	-1.996883
F	-1.139279	-1.427200	-1.236461
F	-0.238294	-3.205095	-0.131498
O	0.891211	-1.164927	0.002220
H	0.577883	-1.089270	0.976619
H	1.034250	-0.191432	-0.365971
H	-0.712214	1.832831	2.506536
H	2.217885	-0.157122	-3.310489
H	1.718322	3.558964	1.178875
O	1.223774	1.154824	-0.828057
H	1.713790	1.092009	-1.685835
O	0.062418	-0.938602	2.382746
H	0.140996	0.019899	2.665475
H	0.318433	1.524691	-1.020449
H	0.557154	-1.462898	3.022083
O	2.537278	0.736255	-3.132812
H	3.466538	0.611741	-2.908754
O	0.109085	1.608754	2.981920
H	0.824364	2.001714	2.432724
O	2.033826	2.666129	1.350409
H	1.820764	2.172245	0.534086
O	-1.226577	2.094564	-1.203782
H	-1.677946	1.400394	-1.695439
H	-1.612445	2.050703	-0.300862
O	-2.178646	1.854748	1.345625
H	-2.973370	2.347375	1.574589
H	-2.428520	0.901523	1.388695
O	-2.631524	-0.820854	1.444777
H	-1.788432	-1.033940	1.880717
H	-2.479254	-1.062925	0.524108

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	1.384663
B1	F3	1.403332
B1	F2	1.384252
B1	O5	1.507700
O5	H7	1.050579
O5	H6	1.026329
H8	O19	0.975055
H9	O17	0.965248
H10	O21	0.962352
O11	H12	0.989871
O11	H15	0.996724
O13	H14	1.002414
O13	H16	0.963536
O17	H18	0.963966
O19	H20	0.983696
O21	H22	0.977599
O23	H25	0.982895
O23	H24	0.962981
O26	H28	0.986372
O26	H27	0.962648
O29	H31	0.964062
O29	H30	0.972756

Solvation input


CPCM Dielectric	-0.08334531Eh
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	-1010.60618459	Eh
Nuclear Repulsion	1075.13664803	Eh
Electronic Energy	-2085.74283262	Eh
One Electron Energy	-3542.58289382	Eh
Two Electron Energy	1456.84006120	Eh
Potential Energy	-2014.92212265	Eh
Kinetic Energy	1004.31593806	Eh
Virial Ratio	2.00626321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98947	-0.65092	0.33855
y	23.27471	-20.90201	2.37270
z	10.56225	-10.38439	0.17786
μ [Debye]			6.10876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60618459	Eh
Dispersion correction	-0.01318413	Eh
Final Single Point Energy	-1010.51376765	Eh
CPCM Dielectric	-0.08334531	Eh
Nuclear Repulsion	1075.13664803	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF27_orca
B	0.051227	-2.069932	-0.865349
F	0.798683	-2.367690	-1.994756
F	-1.140220	-1.433471	-1.239310
F	-0.237534	-3.210405	-0.133264
O	0.883334	-1.166426	0.005226
H	0.571352	-1.091609	0.980438
H	1.030916	-0.193387	-0.360556
H	-0.712816	1.834327	2.501665
H	2.219177	-0.148043	-3.326027
H	1.722008	3.556728	1.179569
O	1.226361	1.152531	-0.824526
H	1.710208	1.087510	-1.684944
O	0.060977	-0.938313	2.388095
H	0.137659	0.021398	2.668345
H	0.322024	1.524748	-1.016562
H	0.556252	-1.460612	3.028526
O	2.528802	0.743566	-3.137791
H	3.455502	0.624089	-2.904766
O	0.106772	1.609507	2.979481
H	0.823428	2.000125	2.431098
O	2.038399	2.664259	1.351000
H	1.825693	2.169865	0.535124
O	-1.223052	2.093167	-1.204730
H	-1.673940	1.394589	-1.689289
H	-1.607639	2.053498	-0.301865
O	-2.176599	1.856723	1.339571
H	-2.972232	2.346589	1.570942
H	-2.425659	0.903562	1.383708
O	-2.629766	-0.819830	1.442087
H	-1.789995	-1.031378	1.883221
H	-2.470357	-1.064068	0.524148

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	1.385644
B1	F3	1.401597
B1	F2	1.386690
B1	O5	1.505532
O5	H7	1.049944
O5	H6	1.026630
H8	O19	0.974975
H9	O17	0.962428
H10	O21	0.962285
O11	H12	0.989270
O11	H15	0.996619
O13	H14	1.002729
O13	H16	0.963455
O17	H18	0.962989
O19	H20	0.983312
O21	H22	0.977406
O23	H25	0.982164
O23	H24	0.962345
O26	H28	0.986152
O26	H27	0.962566
O29	H31	0.963159
O29	H30	0.971888

Solvation input


CPCM Dielectric	-0.08366242Eh
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	-1010.60622500	Eh
Nuclear Repulsion	1075.11937398	Eh
Electronic Energy	-2085.72559898	Eh
One Electron Energy	-3542.51416479	Eh
Two Electron Energy	1456.78856581	Eh
Potential Energy	-2014.93868827	Eh
Kinetic Energy	1004.33246326	Eh
Virial Ratio	2.00624670

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99197	-0.65482	0.33714
y	23.31177	-20.92239	2.38938
z	10.57549	-10.37389	0.20160
μ [Debye]			6.15486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.606225	Eh
Dispersion correction	-0.01318887	Eh
Final Single Point Energy	-1010.51383313	Eh
CPCM Dielectric	-0.08366242	Eh
Nuclear Repulsion	1075.11937398	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF27_orca
B	0.049461	-2.073232	-0.862677
F	0.800029	-2.371216	-1.991747
F	-1.141897	-1.440374	-1.238988
F	-0.237563	-3.215163	-0.131184
O	0.877379	-1.169055	0.008468
H	0.567095	-1.093789	0.984485
H	1.028139	-0.196861	-0.356862
H	-0.714601	1.835201	2.498623
H	2.215705	-0.137653	-3.337447
H	1.727415	3.554932	1.181048
O	1.228828	1.149482	-0.820134
H	1.710982	1.085259	-1.681526
O	0.060190	-0.937787	2.392523
H	0.137168	0.022957	2.669955
H	0.324700	1.521206	-1.013879
H	0.555049	-1.458805	3.034296
O	2.521168	0.754102	-3.142351
H	3.447869	0.637237	-2.908518
O	0.104399	1.610036	2.977448
H	0.821561	2.001098	2.430375
O	2.042875	2.662179	1.352603
H	1.829944	2.167816	0.536787
O	-1.218473	2.092584	-1.205297
H	-1.668112	1.393151	-1.689836
H	-1.605164	2.051899	-0.303272
O	-2.174694	1.858462	1.335487
H	-2.971439	2.347198	1.565598
H	-2.424096	0.905377	1.378145
O	-2.628104	-0.818961	1.440773
H	-1.789035	-1.031632	1.882480
H	-2.467824	-1.064030	0.523128

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	1.386171
B1	F3	1.400519
B1	F2	1.388145
B1	O5	1.503954
O5	H7	1.049455
O5	H6	1.026913
H8	O19	0.975056
H9	O17	0.962599
H10	O21	0.962265
O11	H12	0.989239
O11	H15	0.996576
O13	H14	1.002957
O13	H16	0.963441
O17	H18	0.962866
O19	H20	0.983128
O21	H22	0.977389
O23	H25	0.982260
O23	H24	0.962372
O26	H28	0.986099
O26	H27	0.962609
O29	H31	0.963235
O29	H30	0.971787

Solvation input


CPCM Dielectric	-0.08394486Eh
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	-1010.60625101	Eh
Nuclear Repulsion	1075.03432962	Eh
Electronic Energy	-2085.64058064	Eh
One Electron Energy	-3542.33490437	Eh
Two Electron Energy	1456.69432373	Eh
Potential Energy	-2014.93696483	Eh
Kinetic Energy	1004.33071382	Eh
Virial Ratio	2.00624848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00001	-0.66521	0.33480
y	23.35304	-20.95189	2.40116
z	10.55163	-10.35397	0.19766
μ [Debye]			6.18274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60625101	Eh
Dispersion correction	-0.01318923	Eh
Final Single Point Energy	-1010.51385143	Eh
CPCM Dielectric	-0.08394486	Eh
Nuclear Repulsion	1075.03432962	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF27_orca
B	0.049461	-2.073232	-0.862677
F	0.800029	-2.371216	-1.991747
F	-1.141897	-1.440374	-1.238988
F	-0.237563	-3.215163	-0.131184
O	0.877379	-1.169055	0.008468
H	0.567095	-1.093789	0.984485
H	1.028139	-0.196861	-0.356862
H	-0.714601	1.835201	2.498623
H	2.215705	-0.137653	-3.337447
H	1.727415	3.554932	1.181048
O	1.228828	1.149482	-0.820134
H	1.710982	1.085259	-1.681526
O	0.060190	-0.937787	2.392523
H	0.137168	0.022957	2.669955
H	0.324700	1.521206	-1.013879
H	0.555049	-1.458805	3.034296
O	2.521168	0.754102	-3.142351
H	3.447869	0.637237	-2.908518
O	0.104399	1.610036	2.977448
H	0.821561	2.001098	2.430375
O	2.042875	2.662179	1.352603
H	1.829944	2.167816	0.536787
O	-1.218473	2.092584	-1.205297
H	-1.668112	1.393151	-1.689836
H	-1.605164	2.051899	-0.303272
O	-2.174694	1.858462	1.335487
H	-2.971439	2.347198	1.565598
H	-2.424096	0.905377	1.378145
O	-2.628104	-0.818961	1.440773
H	-1.789035	-1.031632	1.882480
H	-2.467824	-1.064030	0.523128

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	1.386171
B1	F3	1.400519
B1	F2	1.388145
B1	O5	1.503954
O5	H7	1.049455
O5	H6	1.026913
H8	O19	0.975056
H9	O17	0.962599
H10	O21	0.962265
O11	H12	0.989239
O11	H15	0.996576
O13	H14	1.002957
O13	H16	0.963441
O17	H18	0.962866
O19	H20	0.983128
O21	H22	0.977389
O23	H25	0.982260
O23	H24	0.962372
O26	H28	0.986099
O26	H27	0.962609
O29	H31	0.963235
O29	H30	0.971787

Solvation input


CPCM Dielectric	-0.08394622Eh
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	-1010.60626754	Eh
Nuclear Repulsion	1075.03432962	Eh
Electronic Energy	-2085.64059716	Eh
One Electron Energy	-3542.33580888	Eh
Two Electron Energy	1456.69521172	Eh
Potential Energy	-2014.93803842	Eh
Kinetic Energy	1004.33177089	Eh
Virial Ratio	2.00624743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00001	-0.66522	0.33479
y	23.35304	-20.95180	2.40125
z	10.55163	-10.35380	0.19783
μ [Debye]			6.18300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60626754	Eh
Dispersion correction	-0.01318923	Eh
Final Single Point Energy	-1010.51386795	Eh
CPCM Dielectric	-0.08394622	Eh
Nuclear Repulsion	1075.03432962	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