/7H2O/7H2O-BF3/water CONF36

Title:	/7H2O/7H2O-BF3/water CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496427
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 CONF36_orca
O	0.318012	1.961939	1.031276
H	0.938485	1.187667	1.311035
H	0.491276	2.186316	0.034282
H	2.038920	-0.460921	0.912817
O	2.614761	0.909704	-2.266030
H	3.436856	1.319206	-1.977102
O	-2.008690	1.006546	1.183498
H	-0.646939	1.602437	1.116409
H	2.523135	0.107319	-1.707006
H	-2.324156	0.964717	2.093601
O	1.786069	0.020821	1.739704
H	1.186092	-0.575703	2.202186
O	0.200613	-2.781458	-0.827620
H	-0.300273	-2.537081	-0.047756
H	-0.328256	-2.426853	-1.545545
O	0.704750	2.539257	-1.391649
H	1.416045	1.939300	-1.740209
H	-0.099914	2.266782	-1.848517
O	2.357778	-1.207974	-0.564355
H	3.141383	-1.768197	-0.521186
H	1.589317	-1.816812	-0.703940
B	-2.176009	-0.254576	0.464375
F	-1.499285	-1.311463	1.114836
F	-3.529161	-0.604788	0.361530
F	-1.639393	-0.078713	-0.813877

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	H3	1.036515
O1	H8	1.033257
O1	H2	1.030897
H4	O11	0.989824
O5	H9	0.982204
O5	H6	0.962814
O7	H10	0.964135
O7	B22	1.461356
O11	H12	0.964211
O13	H14	0.958538
O13	H15	0.959616
O16	H17	0.993672
O16	H18	0.964601
O19	H20	0.964236
O19	H21	0.990303
B22	F25	1.397431
B22	F24	1.401516
B22	F23	1.413529

Solvation input


CPCM Dielectric	-0.07538045Eh
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	-858.02352820	Eh
Nuclear Repulsion	793.75804670	Eh
Electronic Energy	-1651.78157490	Eh
One Electron Energy	-2771.00483028	Eh
Two Electron Energy	1119.22325538	Eh
Potential Energy	-1710.74868403	Eh
Kinetic Energy	852.72515583	Eh
Virial Ratio	2.00621346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24052	-18.75633	3.48420
y	3.91578	-4.41782	-0.50204
z	-3.13444	3.48493	0.35049
μ [Debye]			8.99183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0235282	Eh
Dispersion correction	-0.00958652	Eh
Final Single Point Energy	-857.94992112	Eh
CPCM Dielectric	-0.07538045	Eh
Nuclear Repulsion	793.7580467	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF36_orca
O	0.320030	1.963066	1.035824
H	0.941773	1.189298	1.313048
H	0.491471	2.189139	0.038992
H	2.040125	-0.455973	0.914001
O	2.613286	0.909715	-2.267503
H	3.437629	1.322345	-1.990567
O	-2.008131	1.006980	1.179077
H	-0.642677	1.600318	1.116487
H	2.532169	0.113306	-1.700218
H	-2.319757	0.968517	2.090264
O	1.787183	0.023144	1.741915
H	1.186379	-0.575307	2.200410
O	0.202669	-2.792953	-0.824599
H	-0.308436	-2.520982	-0.052279
H	-0.301761	-2.433304	-1.562530
O	0.703060	2.534371	-1.387182
H	1.415890	1.936201	-1.736580
H	-0.099565	2.262090	-1.846496
O	2.353153	-1.208711	-0.564098
H	3.132918	-1.772795	-0.522161
H	1.583230	-1.813709	-0.707565
B	-2.181865	-0.255671	0.465697
F	-1.507874	-1.310998	1.126171
F	-3.536199	-0.599723	0.364523
F	-1.643285	-0.090889	-0.813866

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	H3	1.036424
O1	H8	1.031939
O1	H2	1.030599
H4	O11	0.989431
O5	H9	0.981152
O5	H6	0.962548
O7	H10	0.963770
O7	B22	1.460610
O11	H12	0.964016
O13	H15	0.963504
O13	H14	0.965233
O16	H17	0.993988
O16	H18	0.964009
O19	H20	0.963319
O19	H21	0.989640
B22	F25	1.398035
B22	F24	1.401010
B22	F23	1.415699

Solvation input


CPCM Dielectric	-0.07571090Eh
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	-858.02369068	Eh
Nuclear Repulsion	793.26038479	Eh
Electronic Energy	-1651.28407547	Eh
One Electron Energy	-2769.99164045	Eh
Two Electron Energy	1118.70756498	Eh
Potential Energy	-1710.73471625	Eh
Kinetic Energy	852.71102557	Eh
Virial Ratio	2.00623032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.31070	-18.79067	3.52003
y	3.95868	-4.41197	-0.45329
z	-3.19138	3.49670	0.30532
μ [Debye]			9.05442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02369068	Eh
Dispersion correction	-0.00957975	Eh
Final Single Point Energy	-857.95013295	Eh
CPCM Dielectric	-0.0757109	Eh
Nuclear Repulsion	793.26038479	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF36_orca
O	0.322446	1.965482	1.040582
H	0.945806	1.193454	1.319642
H	0.492020	2.188422	0.042438
H	2.039792	-0.452440	0.915750
O	2.611050	0.910671	-2.271474
H	3.439451	1.321888	-2.004537
O	-2.007433	1.006328	1.175419
H	-0.637846	1.599554	1.116775
H	2.533761	0.118787	-1.698278
H	-2.312612	0.968958	2.088613
O	1.789377	0.026356	1.744113
H	1.187328	-0.572305	2.200686
O	0.201801	-2.798848	-0.818193
H	-0.327350	-2.496747	-0.064196
H	-0.271704	-2.444310	-1.582240
O	0.701825	2.528835	-1.382205
H	1.416573	1.933186	-1.732736
H	-0.099276	2.254842	-1.842638
O	2.349899	-1.208518	-0.564307
H	3.128684	-1.773125	-0.521714
H	1.580911	-1.816015	-0.699901
B	-2.187422	-0.256899	0.466378
F	-1.512940	-1.313797	1.129360
F	-3.542396	-0.596858	0.368489
F	-1.650326	-0.099431	-0.815069

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	H3	1.036701
O1	H8	1.030470
O1	H2	1.030766
H4	O11	0.989009
O5	H9	0.980616
O5	H6	0.962602
O7	H10	0.963563
O7	B22	1.459753
O11	H12	0.964011
O13	H15	0.966267
O13	H14	0.969421
O16	H17	0.994251
O16	H18	0.963760
O19	H20	0.962861
O19	H21	0.989334
B22	F25	1.398347
B22	F24	1.400396
B22	F23	1.418275

Solvation input


CPCM Dielectric	-0.07607830Eh
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	-858.02381301	Eh
Nuclear Repulsion	792.89064117	Eh
Electronic Energy	-1650.91445418	Eh
One Electron Energy	-2769.24157341	Eh
Two Electron Energy	1118.32711924	Eh
Potential Energy	-1710.72934672	Eh
Kinetic Energy	852.70553371	Eh
Virial Ratio	2.00623695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.37728	-18.82203	3.55524
y	3.99367	-4.40846	-0.41479
z	-3.22690	3.49744	0.27053
μ [Debye]			9.12395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02381301	Eh
Dispersion correction	-0.00957392	Eh
Final Single Point Energy	-857.95020897	Eh
CPCM Dielectric	-0.0760783	Eh
Nuclear Repulsion	792.89064117	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF36_orca
O	0.323856	1.966604	1.042358
H	0.946768	1.193649	1.320543
H	0.494137	2.190057	0.043937
H	2.040927	-0.450400	0.919037
O	2.610261	0.910405	-2.273550
H	3.439982	1.320618	-2.009235
O	-2.007103	1.004964	1.174471
H	-0.636001	1.600602	1.115743
H	2.533418	0.118899	-1.699984
H	-2.308764	0.966389	2.088814
O	1.790109	0.028247	1.747289
H	1.187128	-0.570530	2.202605
O	0.200985	-2.795186	-0.818842
H	-0.331554	-2.493340	-0.068908
H	-0.269871	-2.446715	-1.585132
O	0.701273	2.525926	-1.380868
H	1.416687	1.931183	-1.731974
H	-0.099922	2.249987	-1.840106
O	2.349975	-1.206939	-0.562045
H	3.127764	-1.773081	-0.519255
H	1.580452	-1.813768	-0.697853
B	-2.188824	-0.257303	0.465161
F	-1.512464	-1.315797	1.125707
F	-3.543663	-0.597538	0.369991
F	-1.654137	-0.099464	-0.817149

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	H3	1.037194
O1	H8	1.029888
O1	H2	1.030954
H4	O11	0.988946
O5	H9	0.980492
O5	H6	0.962587
O7	H10	0.963593
O7	B22	1.459267
O11	H12	0.964071
O13	H15	0.964540
O13	H14	0.968044
O16	H17	0.994390
O16	H18	0.963823
O19	H20	0.962966
O19	H21	0.989369
B22	F25	1.398257
B22	F24	1.400145
B22	F23	1.419223

Solvation input


CPCM Dielectric	-0.07607345Eh
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	-858.02386447	Eh
Nuclear Repulsion	792.87940874	Eh
Electronic Energy	-1650.90327321	Eh
One Electron Energy	-2769.21801468	Eh
Two Electron Energy	1118.31474147	Eh
Potential Energy	-1710.73354325	Eh
Kinetic Energy	852.70967878	Eh
Virial Ratio	2.00623212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.39241	-18.82842	3.56399
y	3.99584	-4.41108	-0.41525
z	-3.22071	3.48476	0.26405
μ [Debye]			9.14489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02386447	Eh
Dispersion correction	-0.0095727	Eh
Final Single Point Energy	-857.95025057	Eh
CPCM Dielectric	-0.07607345	Eh
Nuclear Repulsion	792.87940874	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF36_orca
O	0.329285	1.971198	1.049220
H	0.953839	1.199729	1.331498
H	0.498149	2.187028	0.046734
H	2.044143	-0.442028	0.930635
O	2.604863	0.907692	-2.283583
H	3.440173	1.315236	-2.032509
O	-2.005813	0.998645	1.171131
H	-0.626664	1.601646	1.118130
H	2.531622	0.118892	-1.706458
H	-2.295243	0.955336	2.089389
O	1.794479	0.036473	1.759039
H	1.188809	-0.562103	2.211569
O	0.194871	-2.786042	-0.815193
H	-0.357446	-2.459604	-0.092105
H	-0.246567	-2.459416	-1.605804
O	0.700184	2.514304	-1.374312
H	1.417509	1.923162	-1.729075
H	-0.101445	2.233434	-1.830256
O	2.348388	-1.201792	-0.553517
H	3.123983	-1.771433	-0.509689
H	1.577938	-1.808507	-0.686594
B	-2.194348	-0.259338	0.460136
F	-1.512853	-1.324213	1.113150
F	-3.548856	-0.599772	0.374277
F	-1.667579	-0.101069	-0.825077

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	H3	1.039267
O1	H8	1.027208
O1	H2	1.031946
H4	O11	0.988711
O5	H9	0.980124
O5	H6	0.962742
O7	H10	0.963765
O7	B22	1.457251
O11	H12	0.964320
O13	H15	0.962610
O13	H14	0.966681
O16	H17	0.994917
O16	H18	0.964045
O19	H20	0.963306
O19	H21	0.989649
B22	F25	1.397965
B22	F24	1.399271
B22	F23	1.422962

Solvation input


CPCM Dielectric	-0.07635645Eh
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	-858.02410921	Eh
Nuclear Repulsion	792.77940862	Eh
Electronic Energy	-1650.80351783	Eh
One Electron Energy	-2769.00930809	Eh
Two Electron Energy	1118.20579026	Eh
Potential Energy	-1710.73593090	Eh
Kinetic Energy	852.71182169	Eh
Virial Ratio	2.00622987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.46226	-18.85128	3.61098
y	4.02335	-4.41291	-0.38956
z	-3.20508	3.43188	0.22680
μ [Debye]			9.24963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02410921	Eh
Dispersion correction	-0.00956861	Eh
Final Single Point Energy	-857.95034468	Eh
CPCM Dielectric	-0.07635645	Eh
Nuclear Repulsion	792.77940862	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF36_orca
O	0.330062	1.971045	1.048910
H	0.954052	1.199331	1.332401
H	0.501402	2.188041	0.046609
H	2.044536	-0.442189	0.933474
O	2.602883	0.904721	-2.285440
H	3.437612	1.313558	-2.035081
O	-2.005319	0.996304	1.173173
H	-0.625855	1.602168	1.117223
H	2.530562	0.116099	-1.707729
H	-2.294714	0.950574	2.091199
O	1.794862	0.037103	1.761547
H	1.189508	-0.560703	2.215418
O	0.194109	-2.782431	-0.813897
H	-0.361107	-2.450366	-0.095408
H	-0.245050	-2.462549	-1.609039
O	0.700523	2.513173	-1.374532
H	1.416552	1.921104	-1.730382
H	-0.102532	2.232587	-1.828164
O	2.348655	-1.200322	-0.550582
H	3.123896	-1.770442	-0.507067
H	1.577289	-1.805420	-0.685528
B	-2.193332	-0.259597	0.458629
F	-1.510801	-1.325391	1.108192
F	-3.547690	-0.601678	0.373581
F	-1.668681	-0.097264	-0.826780

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	H3	1.039736
O1	H8	1.026895
O1	H2	1.032121
H4	O11	0.988819
O5	H9	0.980258
O5	H6	0.962601
O7	H10	0.963645
O7	B22	1.457124
O11	H12	0.964274
O13	H15	0.963035
O13	H14	0.966829
O16	H17	0.994923
O16	H18	0.964058
O19	H20	0.963291
O19	H21	0.989626
B22	F25	1.397815
B22	F24	1.399478
B22	F23	1.422567

Solvation input


CPCM Dielectric	-0.07629131Eh
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	-858.02420049	Eh
Nuclear Repulsion	792.93695054	Eh
Electronic Energy	-1650.96115102	Eh
One Electron Energy	-2769.32668841	Eh
Two Electron Energy	1118.36553739	Eh
Potential Energy	-1710.73651948	Eh
Kinetic Energy	852.71231899	Eh
Virial Ratio	2.00622939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.45500	-18.84431	3.61069
y	4.02340	-4.41096	-0.38755
z	-3.19215	3.41497	0.22282
μ [Debye]			9.24771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02420049	Eh
Dispersion correction	-0.00957141	Eh
Final Single Point Energy	-857.95035313	Eh
CPCM Dielectric	-0.07629131	Eh
Nuclear Repulsion	792.93695054	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF36_orca
O	0.330062	1.971045	1.048910
H	0.954052	1.199331	1.332401
H	0.501402	2.188041	0.046609
H	2.044536	-0.442189	0.933474
O	2.602883	0.904721	-2.285440
H	3.437612	1.313558	-2.035081
O	-2.005319	0.996304	1.173173
H	-0.625855	1.602168	1.117223
H	2.530562	0.116099	-1.707729
H	-2.294714	0.950574	2.091199
O	1.794862	0.037103	1.761547
H	1.189508	-0.560703	2.215418
O	0.194109	-2.782431	-0.813897
H	-0.361107	-2.450366	-0.095408
H	-0.245050	-2.462549	-1.609039
O	0.700523	2.513173	-1.374532
H	1.416552	1.921104	-1.730382
H	-0.102532	2.232587	-1.828164
O	2.348655	-1.200322	-0.550582
H	3.123896	-1.770442	-0.507067
H	1.577289	-1.805420	-0.685528
B	-2.193332	-0.259597	0.458629
F	-1.510801	-1.325391	1.108192
F	-3.547690	-0.601678	0.373581
F	-1.668681	-0.097264	-0.826780

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	H3	1.039736
O1	H8	1.026895
O1	H2	1.032121
H4	O11	0.988819
O5	H9	0.980258
O5	H6	0.962601
O7	H10	0.963645
O7	B22	1.457124
O11	H12	0.964274
O13	H15	0.963035
O13	H14	0.966829
O16	H17	0.994923
O16	H18	0.964058
O19	H20	0.963291
O19	H21	0.989626
B22	F25	1.397815
B22	F24	1.399478
B22	F23	1.422567

Solvation input


CPCM Dielectric	-0.07630390Eh
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	-858.02420057	Eh
Nuclear Repulsion	792.93695054	Eh
Electronic Energy	-1650.96115110	Eh
One Electron Energy	-2769.32607775	Eh
Two Electron Energy	1118.36492665	Eh
Potential Energy	-1710.73577528	Eh
Kinetic Energy	852.71157471	Eh
Virial Ratio	2.00623027

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.45500	-18.84399	3.61101
y	4.02340	-4.41042	-0.38702
z	-3.19215	3.41520	0.22305
μ [Debye]			9.24841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02420057	Eh
Dispersion correction	-0.00957141	Eh
Final Single Point Energy	-857.95035321	Eh
CPCM Dielectric	-0.0763039	Eh
Nuclear Repulsion	792.93695054	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