/9H2O/7H2O-OH-H3O-BF3/water CONF31

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497622
Program:	Orca 5.0.4 - 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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF31_orca
B	0.302195	-1.046971	1.495811
F	0.090510	-0.893636	0.121373
F	-0.687897	-1.925719	2.016333
F	1.553451	-1.646145	1.699471
O	0.214308	0.269248	2.102941
H	0.306196	0.243487	3.060428
H	-1.241708	1.259141	1.478016
H	0.112226	0.526482	-2.648364
O	-1.846991	1.819250	0.952556
H	-0.838146	2.465721	0.024631
O	-2.759879	-2.380849	-0.038875
H	-2.215118	-2.866049	-0.668442
H	-2.280596	1.200025	0.324866
H	-2.184228	-2.276653	0.731670
O	-0.606219	1.196413	-2.528343
H	-1.359438	0.721897	-2.125393
O	3.198477	0.056720	-0.892196
H	4.123059	0.135675	-1.153381
H	3.169416	-0.701241	-0.288776
O	-2.772034	0.150448	-1.038487
H	-2.788792	-0.777271	-0.707123
H	-3.663674	0.331773	-1.353129
O	1.932497	1.975267	0.676321
H	2.445769	1.357363	0.118226
H	1.442191	1.400687	1.298168
O	-0.097444	2.750472	-0.637360
H	0.776606	2.474978	-0.164683
H	-0.234884	2.112714	-1.456939
O	1.355518	-0.630470	-2.866516
H	2.057267	-0.375954	-2.228654
H	0.942761	-1.415139	-2.462067

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	F2	1.399072
B1	F4	1.402187
B1	O5	1.452158
B1	F3	1.422471
O5	H6	0.962231
H7	O9	0.977854
H8	O15	0.989634
O9	H13	0.982572
H10	O26	1.033419
O11	H12	0.963607
O11	H14	0.967456
O15	H16	0.977176
O17	H18	0.964004
O17	H19	0.969260
O20	H21	0.985264
O20	H22	0.962757
O23	H25	0.978384
O23	H24	0.978122
O26	H28	1.047537
O26	H27	1.031157
O29	H30	0.981885
O29	H31	0.974501

Solvation input


CPCM Dielectric	-0.07796010Eh
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	-1010.60995072	Eh
Nuclear Repulsion	1100.83717841	Eh
Electronic Energy	-2111.44712913	Eh
One Electron Energy	-3594.67637191	Eh
Two Electron Energy	1483.22924278	Eh
Potential Energy	-2014.84746142	Eh
Kinetic Energy	1004.23751070	Eh
Virial Ratio	2.00634555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35304	3.40939	1.05634
y	10.87385	-11.71280	-0.83895
z	-13.19303	12.32868	-0.86436
μ [Debye]			4.07228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60995072	Eh
Dispersion correction	-0.01346546	Eh
Final Single Point Energy	-1010.51407728	Eh
CPCM Dielectric	-0.0779601	Eh
Nuclear Repulsion	1100.83717841	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF31_orca
B	0.301641	-1.049839	1.500310
F	0.095128	-0.902903	0.124963
F	-0.691660	-1.923064	2.020723
F	1.550481	-1.652974	1.712537
O	0.216566	0.268564	2.101947
H	0.307071	0.247769	3.060165
H	-1.243417	1.253825	1.477782
H	0.108384	0.523944	-2.645652
O	-1.845373	1.819555	0.955254
H	-0.839252	2.461852	0.021253
O	-2.760459	-2.379215	-0.041842
H	-2.221974	-2.867658	-0.673554
H	-2.281594	1.205024	0.324685
H	-2.180499	-2.277486	0.724763
O	-0.607461	1.196142	-2.528204
H	-1.362931	0.721588	-2.129018
O	3.195465	0.055379	-0.892163
H	4.118433	0.150595	-1.153405
H	3.182169	-0.702187	-0.294630
O	-2.771653	0.152155	-1.037198
H	-2.789159	-0.775527	-0.706748
H	-3.662875	0.333915	-1.351962
O	1.936446	1.979533	0.677104
H	2.450670	1.360845	0.120831
H	1.448032	1.403640	1.298866
O	-0.094619	2.748277	-0.635154
H	0.778096	2.457175	-0.169582
H	-0.240905	2.129058	-1.468169
O	1.351899	-0.631031	-2.860993
H	2.046947	-0.378929	-2.220888
H	0.951796	-1.416344	-2.469901

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	F2	1.398505
B1	F4	1.403002
B1	O5	1.451686
B1	F3	1.421267
O5	H6	0.962707
H7	O9	0.977465
H8	O15	0.988978
O9	H13	0.982626
H10	O26	1.033145
O11	H12	0.963121
O11	H14	0.966636
O15	H16	0.977387
O17	H18	0.963942
O17	H19	0.964950
O20	H21	0.984935
O20	H22	0.962491
O23	H25	0.978156
O23	H24	0.978080
O26	H28	1.048211
O26	H27	1.031082
O29	H30	0.977948
O29	H31	0.964236

Solvation input


CPCM Dielectric	-0.07809948Eh
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	-1010.60997953	Eh
Nuclear Repulsion	1100.61913585	Eh
Electronic Energy	-2111.22911538	Eh
One Electron Energy	-3594.25767135	Eh
Two Electron Energy	1483.02855597	Eh
Potential Energy	-2014.89181232	Eh
Kinetic Energy	1004.28183279	Eh
Virial Ratio	2.00630117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35026	3.40358	1.05331
y	10.91446	-11.74078	-0.82632
z	-13.28036	12.36192	-0.91844
μ [Debye]			4.12666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60997953	Eh
Dispersion correction	-0.01345108	Eh
Final Single Point Energy	-1010.51431263	Eh
CPCM Dielectric	-0.07809948	Eh
Nuclear Repulsion	1100.61913585	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF31_orca
B	0.300616	-1.052324	1.506759
F	0.101772	-0.912622	0.129979
F	-0.697872	-1.918439	2.026228
F	1.546419	-1.659917	1.729776
O	0.218327	0.269162	2.100931
H	0.307024	0.254312	3.059655
H	-1.244391	1.255213	1.478176
H	0.100154	0.521453	-2.652111
O	-1.846998	1.819630	0.955329
H	-0.836672	2.460906	0.024562
O	-2.761242	-2.377525	-0.046804
H	-2.229204	-2.869672	-0.680792
H	-2.281760	1.203293	0.325594
H	-2.177088	-2.278466	0.716454
O	-0.610161	1.198609	-2.532448
H	-1.367388	0.725710	-2.134631
O	3.193989	0.054238	-0.893096
H	4.114800	0.168223	-1.155195
H	3.198044	-0.703691	-0.298895
O	-2.771646	0.154303	-1.038156
H	-2.788624	-0.773761	-0.709070
H	-3.663321	0.336344	-1.351011
O	1.940323	1.981736	0.674137
H	2.450471	1.361328	0.116088
H	1.455502	1.405511	1.298343
O	-0.094606	2.742121	-0.636367
H	0.780718	2.472340	-0.162680
H	-0.233112	2.105928	-1.456664
O	1.347123	-0.631509	-2.858001
H	2.037020	-0.379456	-2.215780
H	0.957173	-1.421298	-2.478162

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	1.403898
B1	F2	1.398062
B1	O5	1.451254
B1	F3	1.420205
O5	H6	0.962933
H7	O9	0.977277
H8	O15	0.988639
O9	H13	0.982576
H10	O26	1.032749
O11	H12	0.962919
O11	H14	0.966236
O15	H16	0.977387
O17	H18	0.964148
O17	H19	0.963093
O20	H21	0.984829
O20	H22	0.962342
O23	H25	0.978121
O23	H24	0.978047
O26	H28	1.047288
O26	H27	1.031190
O29	H30	0.975672
O29	H31	0.959221

Solvation input


CPCM Dielectric	-0.07835995Eh
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	-1010.60981370	Eh
Nuclear Repulsion	1100.16607074	Eh
Electronic Energy	-2110.77588444	Eh
One Electron Energy	-3593.36502745	Eh
Two Electron Energy	1482.58914300	Eh
Potential Energy	-2014.91045366	Eh
Kinetic Energy	1004.30063996	Eh
Virial Ratio	2.00628216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.32706	3.39851	1.07145
y	10.95271	-11.76530	-0.81259
z	-13.35218	12.41654	-0.93564
μ [Debye]			4.16400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6098137	Eh
Dispersion correction	-0.01343372	Eh
Final Single Point Energy	-1010.51435933	Eh
CPCM Dielectric	-0.07835995	Eh
Nuclear Repulsion	1100.16607074	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF31_orca
B	0.300325	-1.052876	1.511513
F	0.107055	-0.916226	0.133691
F	-0.702344	-1.914695	2.029312
F	1.544055	-1.663093	1.740860
O	0.219512	0.270280	2.101765
H	0.306879	0.258015	3.060502
H	-1.244522	1.254623	1.478876
H	0.098797	0.522220	-2.650023
O	-1.847367	1.818831	0.956074
H	-0.835233	2.458190	0.025155
O	-2.761649	-2.377169	-0.050951
H	-2.231834	-2.870374	-0.686064
H	-2.282143	1.202178	0.326633
H	-2.176156	-2.279184	0.711566
O	-0.612738	1.198636	-2.532876
H	-1.369006	0.725419	-2.133672
O	3.194432	0.055927	-0.893324
H	4.113520	0.177438	-1.157875
H	3.205907	-0.703759	-0.300109
O	-2.772477	0.155756	-1.038132
H	-2.788839	-0.773087	-0.710949
H	-3.664392	0.338036	-1.350301
O	1.943126	1.982858	0.673981
H	2.453314	1.360871	0.117495
H	1.458703	1.407465	1.299048
O	-0.093017	2.739827	-0.635146
H	0.782491	2.462366	-0.166183
H	-0.237340	2.112162	-1.461330
O	1.344305	-0.631171	-2.858128
H	2.034521	-0.380139	-2.215274
H	0.957510	-1.427647	-2.483975

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	1.404218
B1	F2	1.398006
B1	O5	1.451093
B1	F3	1.419927
O5	H6	0.962788
H7	O9	0.977279
H8	O15	0.988708
O9	H13	0.982592
H10	O26	1.032570
O11	H12	0.962976
O11	H14	0.966352
O15	H16	0.977364
O17	H18	0.964093
O17	H19	0.963929
O20	H21	0.984919
O20	H22	0.962387
O23	H25	0.977983
O23	H24	0.978180
O26	H28	1.047555
O26	H27	1.031225
O29	H30	0.976051
O29	H31	0.961236

Solvation input


CPCM Dielectric	-0.07858759Eh
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	-1010.60977507	Eh
Nuclear Repulsion	1099.79133951	Eh
Electronic Energy	-2110.40111459	Eh
One Electron Energy	-3592.63930507	Eh
Two Electron Energy	1482.23819049	Eh
Potential Energy	-2014.90552830	Eh
Kinetic Energy	1004.29575322	Eh
Virial Ratio	2.00628701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.32010	3.39808	1.07799
y	10.95740	-11.77483	-0.81743
z	-13.41108	12.45177	-0.95931
μ [Debye]			4.21550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60977507	Eh
Dispersion correction	-0.01342238	Eh
Final Single Point Energy	-1010.51440782	Eh
CPCM Dielectric	-0.07858759	Eh
Nuclear Repulsion	1099.79133951	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF31_orca
B	0.299801	-1.052223	1.520301
F	0.114383	-0.919797	0.140972
F	-0.708620	-1.908411	2.035309
F	1.540427	-1.665814	1.758869
O	0.220526	0.272992	2.105533
H	0.306856	0.263894	3.064193
H	-1.245687	1.251194	1.480807
H	0.094237	0.518293	-2.650278
O	-1.847299	1.817515	0.958805
H	-0.834750	2.454514	0.025169
O	-2.761242	-2.377036	-0.059678
H	-2.233265	-2.870820	-0.695861
H	-2.282902	1.202924	0.327733
H	-2.175283	-2.280590	0.702751
O	-0.614959	1.197564	-2.533561
H	-1.373451	0.726658	-2.135394
O	3.195893	0.059498	-0.896193
H	4.113361	0.188493	-1.161576
H	3.213714	-0.701260	-0.303776
O	-2.773168	0.158110	-1.038226
H	-2.789535	-0.771720	-0.713484
H	-3.665286	0.341365	-1.349484
O	1.947358	1.982844	0.673388
H	2.455454	1.359886	0.115493
H	1.464338	1.407516	1.299339
O	-0.091427	2.735029	-0.633916
H	0.784451	2.457742	-0.164944
H	-0.237071	2.109848	-1.461988
O	1.341479	-0.632655	-2.860864
H	2.031060	-0.380671	-2.216961
H	0.956015	-1.433220	-2.490308

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	1.404479
B1	F2	1.398022
B1	O5	1.450853
B1	F3	1.419579
O5	H6	0.962582
H7	O9	0.977314
H8	O15	0.988934
O9	H13	0.982713
H10	O26	1.032284
O11	H12	0.962970
O11	H14	0.966410
O15	H16	0.977548
O17	H18	0.963751
O17	H19	0.964380
O20	H21	0.985043
O20	H22	0.962465
O23	H25	0.977817
O23	H24	0.978512
O26	H28	1.047744
O26	H27	1.031497
O29	H30	0.976539
O29	H31	0.962704

Solvation input


CPCM Dielectric	-0.07889534Eh
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	-1010.60965452	Eh
Nuclear Repulsion	1099.20308379	Eh
Electronic Energy	-2109.81273831	Eh
One Electron Energy	-3591.48304228	Eh
Two Electron Energy	1481.67030396	Eh
Potential Energy	-2014.89999287	Eh
Kinetic Energy	1004.29033835	Eh
Virial Ratio	2.00629232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31684	3.39368	1.07684
y	10.95577	-11.77573	-0.81997
z	-13.50799	12.51749	-0.99050
μ [Debye]			4.26312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60965452	Eh
Dispersion correction	-0.01340555	Eh
Final Single Point Energy	-1010.51442636	Eh
CPCM Dielectric	-0.07889534	Eh
Nuclear Repulsion	1099.20308379	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF31_orca
B	0.299801	-1.052223	1.520301
F	0.114383	-0.919797	0.140972
F	-0.708620	-1.908411	2.035309
F	1.540427	-1.665814	1.758869
O	0.220526	0.272992	2.105533
H	0.306856	0.263894	3.064193
H	-1.245687	1.251194	1.480807
H	0.094237	0.518293	-2.650278
O	-1.847299	1.817515	0.958805
H	-0.834750	2.454514	0.025169
O	-2.761242	-2.377036	-0.059678
H	-2.233265	-2.870820	-0.695861
H	-2.282902	1.202924	0.327733
H	-2.175283	-2.280590	0.702751
O	-0.614959	1.197564	-2.533561
H	-1.373451	0.726658	-2.135394
O	3.195893	0.059498	-0.896193
H	4.113361	0.188493	-1.161576
H	3.213714	-0.701260	-0.303776
O	-2.773168	0.158110	-1.038226
H	-2.789535	-0.771720	-0.713484
H	-3.665286	0.341365	-1.349484
O	1.947358	1.982844	0.673388
H	2.455454	1.359886	0.115493
H	1.464338	1.407516	1.299339
O	-0.091427	2.735029	-0.633916
H	0.784451	2.457742	-0.164944
H	-0.237071	2.109848	-1.461988
O	1.341479	-0.632655	-2.860864
H	2.031060	-0.380671	-2.216961
H	0.956015	-1.433220	-2.490308

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	1.404479
B1	F2	1.398022
B1	O5	1.450853
B1	F3	1.419579
O5	H6	0.962582
H7	O9	0.977314
H8	O15	0.988934
O9	H13	0.982713
H10	O26	1.032284
O11	H12	0.962970
O11	H14	0.966410
O15	H16	0.977548
O17	H18	0.963751
O17	H19	0.964380
O20	H21	0.985043
O20	H22	0.962465
O23	H25	0.977817
O23	H24	0.978512
O26	H28	1.047744
O26	H27	1.031497
O29	H30	0.976539
O29	H31	0.962704

Solvation input


CPCM Dielectric	-0.07889580Eh
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	-1010.60968259	Eh
Nuclear Repulsion	1099.20308379	Eh
Electronic Energy	-2109.81276639	Eh
One Electron Energy	-3591.48485123	Eh
Two Electron Energy	1481.67208485	Eh
Potential Energy	-2014.90182212	Eh
Kinetic Energy	1004.29213953	Eh
Virial Ratio	2.00629054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31684	3.39369	1.07685
y	10.95577	-11.77565	-0.81988
z	-13.50799	12.51735	-0.99064
μ [Debye]			4.26323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60968259	Eh
Dispersion correction	-0.01340555	Eh
Final Single Point Energy	-1010.51445444	Eh
CPCM Dielectric	-0.0788958	Eh
Nuclear Repulsion	1099.20308379	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