/6H2O/6Agua-BF3/basicity/gas CONF58

Title:	/6H2O/6Agua-BF3/basicity/gas CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498442
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.386298	-0.342094	-0.085257
F	0.053527	-0.527874	1.252143
F	-0.788692	-0.000984	-0.811371
F	1.343702	0.621738	-0.262003
O	0.905554	-1.630520	-0.648603
H	-1.920929	0.933964	-0.303525
H	1.999177	-1.736466	-1.031138
H	3.871932	0.827503	-0.097306
H	-1.693045	1.830576	3.118941
H	-5.632120	0.595623	0.174200
O	3.152337	-1.836767	-1.422167
H	3.227043	-1.796254	-2.381472
O	-2.592470	1.478741	0.195696
H	-2.389494	1.369908	1.208012
H	3.726798	-1.113260	-1.021288
H	-3.545165	1.218057	-0.049054
O	-1.980285	1.086716	2.580635
H	-1.242734	0.462174	2.544897
O	4.435574	0.075957	-0.300077
H	5.323235	0.406205	-0.455085
O	-4.962310	0.848477	-0.467229
H	-5.401330	1.376997	-1.140080
H	0.559563	-2.433286	-0.243447

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.390644
B1	F4	1.369976
B1	O5	1.499009
B1	F3	1.422744
O5	H7	1.163430
O5	H23	0.963480
H6	O13	0.998484
H7	O11	1.221778
H8	O19	0.961057
H9	O17	0.962085
H10	O21	0.961255
O11	H15	1.007061
O11	H12	0.963062
O13	H14	1.038185
O13	H16	1.017589
O17	H18	0.967115
O19	H20	0.959705
O21	H22	0.961665

Total SCF energy

	Value	Units
Total Energy	-782.04913569	Eh
Nuclear Repulsion	649.98531380	Eh
Electronic Energy	-1432.03444949	Eh
One Electron Energy	-2365.99488203	Eh
Two Electron Energy	933.96043254	Eh
Potential Energy	-1559.37793347	Eh
Kinetic Energy	777.32879778	Eh
Virial Ratio	2.00607251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.59435	2.47224	-1.12211
y	1.97553	-1.20933	0.76619
z	0.11188	-0.26287	-0.15099
μ [Debye]			3.47490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04913569	Eh
Dispersion correction	-0.00733834	Eh
Final Single Point Energy	-781.98428067	Eh
Nuclear Repulsion	649.9853138	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.385909	-0.341777	-0.085146
F	0.052938	-0.527842	1.251850
F	-0.788481	-0.000280	-0.811377
F	1.343537	0.621271	-0.261852
O	0.904427	-1.630338	-0.648881
H	-1.920271	0.934691	-0.302965
H	1.997726	-1.735758	-1.031693
H	3.873757	0.828739	-0.097925
H	-1.694780	1.831000	3.120444
H	-5.628492	0.587355	0.171531
O	3.150511	-1.836723	-1.422842
H	3.225348	-1.793925	-2.382169
O	-2.591632	1.480097	0.195678
H	-2.389378	1.371299	1.208156
H	3.726468	-1.115366	-1.019779
H	-3.544322	1.219733	-0.049359
O	-1.981160	1.087623	2.580873
H	-1.243412	0.463292	2.545568
O	4.435076	0.075685	-0.301247
H	5.324065	0.403225	-0.455175
O	-4.960133	0.847339	-0.468665
H	-5.401512	1.378464	-1.137741
H	0.559987	-2.432678	-0.241862

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.390341
B1	F4	1.369576
B1	O5	1.499016
B1	F3	1.422401
O5	H7	1.163169
O5	H23	0.963355
H6	O13	0.998418
H7	O11	1.221517
H8	O19	0.960994
H9	O17	0.962164
H10	O21	0.961325
O11	H15	1.007245
O11	H12	0.963193
O13	H14	1.038198
O13	H16	1.017571
O17	H18	0.967113
O19	H20	0.959832
O21	H22	0.961547

Total SCF energy

	Value	Units
Total Energy	-782.04915003	Eh
Nuclear Repulsion	650.05518055	Eh
Electronic Energy	-1432.10433058	Eh
One Electron Energy	-2366.13649306	Eh
Two Electron Energy	934.03216248	Eh
Potential Energy	-1559.38051301	Eh
Kinetic Energy	777.33136298	Eh
Virial Ratio	2.00606921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58981	2.47064	-1.11917
y	1.97229	-1.20776	0.76453
z	0.11761	-0.26040	-0.14280
μ [Debye]			3.46417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04915003	Eh
Dispersion correction	-0.00733871	Eh
Final Single Point Energy	-781.98428615	Eh
Nuclear Repulsion	650.05518055	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.384548	-0.340761	-0.084725
F	0.050429	-0.527309	1.251343
F	-0.788213	0.002579	-0.811457
F	1.343276	0.620266	-0.260559
O	0.901015	-1.630327	-0.648895
H	-1.915994	0.940606	-0.301580
H	1.993895	-1.735176	-1.031692
H	3.880204	0.831041	-0.099289
H	-1.700370	1.832539	3.125001
H	-5.617572	0.562603	0.163233
O	3.145767	-1.835165	-1.425086
H	3.218034	-1.791473	-2.384710
O	-2.589481	1.484445	0.195790
H	-2.389021	1.375950	1.208667
H	3.721982	-1.112968	-1.023744
H	-3.540682	1.220249	-0.050845
O	-1.984143	1.090534	2.581993
H	-1.245914	0.466722	2.548152
O	4.435285	0.073274	-0.302018
H	5.327619	0.393151	-0.453655
O	-4.953461	0.843243	-0.473164
H	-5.401697	1.382438	-1.131178
H	0.560692	-2.431348	-0.236141

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.389789
B1	F4	1.368813
B1	O5	1.499335
B1	F3	1.421756
O5	H7	1.162718
O5	H23	0.963234
H6	O13	0.998360
H7	O11	1.221297
H8	O19	0.960950
H9	O17	0.962266
H10	O21	0.961667
O11	H15	1.007307
O11	H12	0.963333
O13	H14	1.038208
O13	H16	1.017552
O17	H18	0.967093
O19	H20	0.959987
O21	H22	0.961576

Total SCF energy

	Value	Units
Total Energy	-782.04917009	Eh
Nuclear Repulsion	650.19038180	Eh
Electronic Energy	-1432.23955189	Eh
One Electron Energy	-2366.40994106	Eh
Two Electron Energy	934.17038917	Eh
Potential Energy	-1559.38561097	Eh
Kinetic Energy	777.33644087	Eh
Virial Ratio	2.00606266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.57643	2.46347	-1.11296
y	1.95963	-1.20120	0.75843
z	0.12524	-0.25368	-0.12844
μ [Debye]			3.43884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04917009	Eh
Dispersion correction	-0.007339	Eh
Final Single Point Energy	-781.98430136	Eh
Nuclear Repulsion	650.1903818	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.375150	-0.333039	-0.080474
F	0.033857	-0.520616	1.251569
F	-0.788394	0.022468	-0.811361
F	1.342784	0.615967	-0.251572
O	0.877623	-1.630424	-0.646210
H	-1.893044	0.975930	-0.293280
H	1.966465	-1.729767	-1.035794
H	3.922115	0.843027	-0.111652
H	-1.737411	1.843615	3.155216
H	-5.541951	0.391647	0.101761
O	3.114403	-1.825471	-1.443142
H	3.172318	-1.767427	-2.403518
O	-2.575192	1.514759	0.197866
H	-2.386412	1.405437	1.212668
H	3.695607	-1.106956	-1.042192
H	-3.519071	1.232158	-0.058346
O	-2.003280	1.109878	2.591108
H	-1.262304	0.489067	2.568080
O	4.438238	0.056090	-0.312072
H	5.351757	0.327343	-0.444735
O	-4.907554	0.814197	-0.506753
H	-5.404097	1.410599	-1.086445
H	0.564734	-2.423464	-0.195205

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387806
B1	F4	1.366090
B1	O5	1.501914
B1	F3	1.419301
O5	H7	1.160699
O5	H23	0.964478
H6	O13	0.998442
H7	O11	1.221824
H8	O19	0.962196
H9	O17	0.962951
H10	O21	0.975345
O11	H15	1.007384
O11	H12	0.963870
O13	H14	1.037985
O13	H16	1.018045
O17	H18	0.966945
O19	H20	0.962130
O21	H22	0.968655

Total SCF energy

	Value	Units
Total Energy	-782.04895663	Eh
Nuclear Repulsion	650.66252467	Eh
Electronic Energy	-1432.71148130	Eh
One Electron Energy	-2367.41177142	Eh
Two Electron Energy	934.70029012	Eh
Potential Energy	-1559.35372182	Eh
Kinetic Energy	777.30476519	Eh
Virial Ratio	2.00610339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49043	2.41235	-1.07808
y	1.85966	-1.15089	0.70876
z	0.17002	-0.19914	-0.02912
μ [Debye]			3.28026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04895663	Eh
Dispersion correction	-0.00733716	Eh
Final Single Point Energy	-781.98403395	Eh
Nuclear Repulsion	650.66252467	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.380292	-0.337119	-0.082608
F	0.042834	-0.524047	1.251816
F	-0.788394	0.011902	-0.811365
F	1.343298	0.618587	-0.256186
O	0.890376	-1.630322	-0.647422
H	-1.905853	0.956638	-0.297864
H	1.981286	-1.732526	-1.033996
H	3.899255	0.835750	-0.104947
H	-1.717431	1.837395	3.138808
H	-5.584154	0.490920	0.136495
O	3.131563	-1.830460	-1.433925
H	3.197334	-1.779616	-2.393780
O	-2.583359	1.497967	0.196921
H	-2.387950	1.389119	1.210576
H	3.710206	-1.110530	-1.032078
H	-3.531160	1.224822	-0.053920
O	-1.992990	1.099087	2.586396
H	-1.253558	0.476603	2.557560
O	4.437061	0.065180	-0.306786
H	5.338635	0.363501	-0.449678
O	-4.932790	0.828458	-0.488083
H	-5.400768	1.391532	-1.113039
H	0.562521	-2.427771	-0.217425

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.389067
B1	F4	1.367803
B1	O5	1.500525
B1	F3	1.420820
O5	H7	1.161882
O5	H23	0.963489
H6	O13	0.998431
H7	O11	1.221749
H8	O19	0.961120
H9	O17	0.962388
H10	O21	0.963486
O11	H15	1.007277
O11	H12	0.963448
O13	H14	1.038041
O13	H16	1.017770
O17	H18	0.966994
O19	H20	0.960338
O21	H22	0.962614

Total SCF energy

	Value	Units
Total Energy	-782.04917229	Eh
Nuclear Repulsion	650.41962102	Eh
Electronic Energy	-1432.46879331	Eh
One Electron Energy	-2366.88188730	Eh
Two Electron Energy	934.41309399	Eh
Potential Energy	-1559.38551859	Eh
Kinetic Energy	777.33634630	Eh
Virial Ratio	2.00606279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53722	2.44053	-1.09669
y	1.91511	-1.17601	0.73910
z	0.14288	-0.22757	-0.08469
μ [Debye]			3.36841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04917229	Eh
Dispersion correction	-0.00733848	Eh
Final Single Point Energy	-781.98431698	Eh
Nuclear Repulsion	650.41962102	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.380292	-0.336617	-0.081752
F	0.042589	-0.523047	1.252921
F	-0.788351	0.012925	-0.810913
F	1.344028	0.618806	-0.255453
O	0.889797	-1.630201	-0.646122
H	-1.905146	0.958083	-0.297392
H	1.980043	-1.732330	-1.034380
H	3.900395	0.834386	-0.105528
H	-1.718878	1.838207	3.139753
H	-5.581955	0.487819	0.133022
O	3.130204	-1.829693	-1.435975
H	3.195218	-1.777322	-2.395758
O	-2.583241	1.498791	0.197487
H	-2.388136	1.389709	1.211022
H	3.709700	-1.111095	-1.033157
H	-3.530495	1.224034	-0.053852
O	-1.993938	1.099736	2.587480
H	-1.254489	0.477309	2.559096
O	4.437822	0.063886	-0.307775
H	5.339474	0.361752	-0.449490
O	-4.931278	0.827146	-0.489541
H	-5.400046	1.390109	-1.112926
H	0.562647	-2.427323	-0.215306

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.389299
B1	F4	1.368135
B1	O5	1.500489
B1	F3	1.421120
O5	H7	1.161814
O5	H23	0.963345
H6	O13	0.998541
H7	O11	1.222141
H8	O19	0.960938
H9	O17	0.962290
H10	O21	0.962345
O11	H15	1.007205
O11	H12	0.963407
O13	H14	1.037891
O13	H16	1.017818
O17	H18	0.966957
O19	H20	0.960096
O21	H22	0.961915

Total SCF energy

	Value	Units
Total Energy	-782.04922936	Eh
Nuclear Repulsion	650.39708805	Eh
Electronic Energy	-1432.44631741	Eh
One Electron Energy	-2366.83238704	Eh
Two Electron Energy	934.38606963	Eh
Potential Energy	-1559.38858640	Eh
Kinetic Energy	777.33935704	Eh
Virial Ratio	2.00605897

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53785	2.44095	-1.09689
y	1.90825	-1.17227	0.73599
z	0.13727	-0.22180	-0.08453
μ [Debye]			3.36440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04922936	Eh
Dispersion correction	-0.00733814	Eh
Final Single Point Energy	-781.98439503	Eh
Nuclear Repulsion	650.39708805	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.381176	-0.336031	-0.079425
F	0.043686	-0.521973	1.256114
F	-0.788491	0.012890	-0.809079
F	1.344975	0.620730	-0.253519
O	0.891077	-1.629267	-0.643211
H	-1.908358	0.954265	-0.296657
H	1.979716	-1.730872	-1.035880
H	3.899034	0.829685	-0.105592
H	-1.718298	1.839158	3.139556
H	-5.582445	0.491668	0.129593
O	3.130311	-1.828828	-1.438495
H	3.195862	-1.778249	-2.398097
O	-2.583431	1.498498	0.198829
H	-2.388431	1.388687	1.211969
H	3.710425	-1.111033	-1.035872
H	-3.531890	1.227821	-0.052225
O	-1.994428	1.099665	2.589592
H	-1.255564	0.476649	2.561164
O	4.439832	0.061888	-0.307922
H	5.339113	0.363983	-0.451809
O	-4.931015	0.826983	-0.491438
H	-5.399405	1.385865	-1.117185
H	0.562787	-2.427116	-0.214990

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.390014
B1	F4	1.369164
B1	O5	1.500104
B1	F3	1.422062
O5	H7	1.161743
O5	H23	0.963177
H6	O13	0.998709
H7	O11	1.222932
H8	O19	0.960683
H9	O17	0.962059
H10	O21	0.960457
O11	H15	1.006910
O11	H12	0.963167
O13	H14	1.037563
O13	H16	1.017776
O17	H18	0.966890
O19	H20	0.959516
O21	H22	0.960884

Total SCF energy

	Value	Units
Total Energy	-782.04910723	Eh
Nuclear Repulsion	650.26951456	Eh
Electronic Energy	-1432.31862180	Eh
One Electron Energy	-2366.57015271	Eh
Two Electron Energy	934.25153092	Eh
Potential Energy	-1559.39065619	Eh
Kinetic Energy	777.34154896	Eh
Virial Ratio	2.00605597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55000	2.44391	-1.10609
y	1.90002	-1.16871	0.73131
z	0.10999	-0.20921	-0.09922
μ [Debye]			3.37982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04910723	Eh
Dispersion correction	-0.00733692	Eh
Final Single Point Energy	-781.98432401	Eh
Nuclear Repulsion	650.26951456	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.381345	-0.335319	-0.077728
F	0.043580	-0.520356	1.257934
F	-0.788304	0.014222	-0.807571
F	1.345733	0.621007	-0.252154
O	0.890660	-1.628983	-0.640882
H	-1.905098	0.958680	-0.295488
H	1.978133	-1.730833	-1.036078
H	3.900311	0.828172	-0.105989
H	-1.720768	1.840485	3.141239
H	-5.580015	0.484427	0.124718
O	3.128115	-1.828119	-1.441945
H	3.192483	-1.774123	-2.401426
O	-2.583391	1.499476	0.199679
H	-2.389412	1.389621	1.212877
H	3.710298	-1.113477	-1.036724
H	-3.530085	1.224267	-0.053429
O	-1.995909	1.100641	2.591214
H	-1.256754	0.477936	2.563898
O	4.440334	0.060167	-0.310424
H	5.340298	0.361477	-0.452811
O	-4.929175	0.825569	-0.494439
H	-5.399204	1.386893	-1.117481
H	0.563062	-2.426768	-0.211587

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.390078
B1	F4	1.369317
B1	O5	1.500037
B1	F3	1.422297
O5	H7	1.161530
O5	H23	0.963367
H6	O13	0.998865
H7	O11	1.223377
H8	O19	0.960859
H9	O17	0.962081
H10	O21	0.960899
O11	H15	1.006903
O11	H12	0.963152
O13	H14	1.037432
O13	H16	1.017857
O17	H18	0.966880
O19	H20	0.959686
O21	H22	0.961350

Total SCF energy

	Value	Units
Total Energy	-782.04910227	Eh
Nuclear Repulsion	650.23305114	Eh
Electronic Energy	-1432.28215341	Eh
One Electron Energy	-2366.49937077	Eh
Two Electron Energy	934.21721736	Eh
Potential Energy	-1559.38462798	Eh
Kinetic Energy	777.33552571	Eh
Virial Ratio	2.00606376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.54983	2.44557	-1.10425
y	1.88989	-1.16333	0.72656
z	0.10027	-0.19708	-0.09681
μ [Debye]			3.36885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04910227	Eh
Dispersion correction	-0.00733603	Eh
Final Single Point Energy	-781.9843279	Eh
Nuclear Repulsion	650.23305114	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF58_orca
B	0.381345	-0.335319	-0.077728
F	0.043580	-0.520356	1.257934
F	-0.788304	0.014222	-0.807571
F	1.345733	0.621007	-0.252154
O	0.890660	-1.628983	-0.640882
H	-1.905098	0.958680	-0.295488
H	1.978133	-1.730833	-1.036078
H	3.900311	0.828172	-0.105989
H	-1.720768	1.840485	3.141239
H	-5.580015	0.484427	0.124718
O	3.128115	-1.828119	-1.441945
H	3.192483	-1.774123	-2.401426
O	-2.583391	1.499476	0.199679
H	-2.389412	1.389621	1.212877
H	3.710298	-1.113477	-1.036724
H	-3.530085	1.224267	-0.053429
O	-1.995909	1.100641	2.591214
H	-1.256754	0.477936	2.563898
O	4.440334	0.060167	-0.310424
H	5.340298	0.361477	-0.452811
O	-4.929175	0.825569	-0.494439
H	-5.399204	1.386893	-1.117481
H	0.563062	-2.426768	-0.211587

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.390078
B1	F4	1.369317
B1	O5	1.500037
B1	F3	1.422297
O5	H7	1.161530
O5	H23	0.963367
H6	O13	0.998865
H7	O11	1.223377
H8	O19	0.960859
H9	O17	0.962081
H10	O21	0.960899
O11	H15	1.006903
O11	H12	0.963152
O13	H14	1.037432
O13	H16	1.017857
O17	H18	0.966880
O19	H20	0.959686
O21	H22	0.961350

Total SCF energy

	Value	Units
Total Energy	-782.04911543	Eh
Nuclear Repulsion	650.23305114	Eh
Electronic Energy	-1432.28216657	Eh
One Electron Energy	-2366.50014575	Eh
Two Electron Energy	934.21797918	Eh
Potential Energy	-1559.38547161	Eh
Kinetic Energy	777.33635617	Eh
Virial Ratio	2.00606270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.54983	2.44557	-1.10426
y	1.88989	-1.16333	0.72656
z	0.10027	-0.19706	-0.09679
μ [Debye]			3.36887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04911543	Eh
Dispersion correction	-0.00733603	Eh
Final Single Point Energy	-781.98434106	Eh
Nuclear Repulsion	650.23305114	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges