/5H2O/5H2O-BF3/gas CONF14

Title:	/5H2O/5H2O-BF3/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495517
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.471323	1.040841	-0.878182
O	2.223201	1.098093	0.333330
H	2.894475	0.420421	0.403807
O	-1.317062	-0.012886	1.983373
H	-1.906281	-0.496921	2.565792
H	1.851053	1.221335	1.240182
H	-0.914012	-0.668423	1.378846
O	0.295592	0.466197	-1.180184
H	1.118481	0.710778	-0.623157
O	-1.774703	1.702439	-0.193567
H	-1.847671	1.200872	0.636828
H	-2.514849	1.424190	-0.739462
O	1.005800	1.403542	2.692599
H	0.745426	2.316470	2.842418
H	0.175681	0.901702	2.613239
B	-0.070601	-1.027516	-1.212838
F	0.920949	-1.681796	-1.871286
F	-0.133642	-1.479331	0.136516
F	-1.310520	-1.109219	-1.788539

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.004778
O2	H6	0.987959
O2	H3	0.956460
O4	H7	0.978586
O4	H5	0.959521
O8	B16	1.538292
O8	H9	1.023350
O10	H11	0.972856
O10	H12	0.960854
O13	H15	0.973262
O13	H14	0.961082
B16	F17	1.358237
B16	F18	1.424383
B16	F19	1.369491

Total SCF energy

	Value	Units
Total Energy	-705.40410898	Eh
Nuclear Repulsion	567.50964935	Eh
Electronic Energy	-1272.91375833	Eh
One Electron Energy	-2108.98141977	Eh
Two Electron Energy	836.06766144	Eh
Potential Energy	-1406.60789705	Eh
Kinetic Energy	701.20378807	Eh
Virial Ratio	2.00599016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09622	-0.79662	-0.89284
y	12.73402	-11.64987	1.08414
z	13.55548	-11.38703	2.16844
μ [Debye]			6.56684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40410898	Eh
Dispersion correction	-0.00714136	Eh
Final Single Point Energy	-705.34205286	Eh
Nuclear Repulsion	567.50964935	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.472998	1.041063	-0.874971
O	2.227555	1.097773	0.332751
H	2.899131	0.415638	0.400284
O	-1.317872	-0.009600	1.983995
H	-1.906494	-0.495476	2.565367
H	1.854636	1.220599	1.239346
H	-0.919691	-0.664001	1.373556
O	0.295286	0.469342	-1.177554
H	1.120700	0.714228	-0.622900
O	-1.781131	1.701543	-0.196192
H	-1.853268	1.206015	0.638445
H	-2.518154	1.412660	-0.741041
O	1.004938	1.398820	2.691043
H	0.752015	2.311599	2.844581
H	0.171714	0.902945	2.609553
B	-0.068475	-1.025850	-1.210096
F	0.924258	-1.678856	-1.869709
F	-0.133068	-1.478750	0.138614
F	-1.309095	-1.108911	-1.785387

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.004331
O2	H6	0.987962
O2	H3	0.959627
O4	H7	0.979502
O4	H5	0.959450
O8	B16	1.539149
O8	H9	1.024167
O10	H11	0.973330
O10	H12	0.960998
O13	H15	0.973034
O13	H14	0.959536
B16	F17	1.359053
B16	F18	1.424187
B16	F19	1.370035

Total SCF energy

	Value	Units
Total Energy	-705.40417697	Eh
Nuclear Repulsion	567.46386573	Eh
Electronic Energy	-1272.86804270	Eh
One Electron Energy	-2108.88722028	Eh
Two Electron Energy	836.01917759	Eh
Potential Energy	-1406.59639891	Eh
Kinetic Energy	701.19222194	Eh
Virial Ratio	2.00600685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10807	-0.78098	-0.88904
y	12.72012	-11.64100	1.07912
z	13.53470	-11.37095	2.16375
μ [Debye]			6.54814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40417697	Eh
Dispersion correction	-0.00714212	Eh
Final Single Point Energy	-705.34211321	Eh
Nuclear Repulsion	567.46386573	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.476326	1.044874	-0.867593
O	2.238998	1.096229	0.330820
H	2.908364	0.406357	0.386233
O	-1.326253	0.002044	1.980562
H	-1.905456	-0.491799	2.564871
H	1.864657	1.208059	1.238181
H	-0.916996	-0.650671	1.373775
O	0.295003	0.477937	-1.168960
H	1.125471	0.722733	-0.619127
O	-1.799986	1.698559	-0.205502
H	-1.871266	1.217663	0.638290
H	-2.526926	1.381923	-0.750040
O	1.003779	1.386483	2.685484
H	0.764882	2.299299	2.851616
H	0.165116	0.900162	2.599467
B	-0.064895	-1.019841	-1.202299
F	0.932259	-1.669680	-1.860967
F	-0.135178	-1.474084	0.145041
F	-1.305278	-1.105485	-1.780264

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.003588
O2	H6	0.987897
O2	H3	0.962832
O4	H7	0.980673
O4	H5	0.959570
O8	B16	1.540772
O8	H9	1.025631
O10	H11	0.973821
O10	H12	0.961884
O13	H15	0.973274
O13	H14	0.958073
B16	F17	1.360313
B16	F18	1.423588
B16	F19	1.371105

Total SCF energy

	Value	Units
Total Energy	-705.40428095	Eh
Nuclear Repulsion	567.55309890	Eh
Electronic Energy	-1272.95737985	Eh
One Electron Energy	-2109.06054838	Eh
Two Electron Energy	836.10316853	Eh
Potential Energy	-1406.58159582	Eh
Kinetic Energy	701.17731487	Eh
Virial Ratio	2.00602838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11451	-0.74669	-0.86120
y	12.65886	-11.60595	1.05290
z	13.48430	-11.31839	2.16591
μ [Debye]			6.50096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40428095	Eh
Dispersion correction	-0.00714802	Eh
Final Single Point Energy	-705.34216221	Eh
Nuclear Repulsion	567.5530989	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.478360	1.048373	-0.865537
O	2.243803	1.094332	0.328662
H	2.910080	0.402344	0.380615
O	-1.327234	0.006384	1.982420
H	-1.905163	-0.487753	2.567746
H	1.870643	1.205146	1.236568
H	-0.926887	-0.645435	1.368929
O	0.294466	0.482519	-1.164822
H	1.126234	0.728073	-0.617012
O	-1.809818	1.695858	-0.209843
H	-1.880140	1.216767	0.634689
H	-2.529922	1.367359	-0.756747
O	1.006228	1.378664	2.682649
H	0.775395	2.292601	2.856561
H	0.163574	0.899010	2.595947
B	-0.062965	-1.016030	-1.197972
F	0.937263	-1.664033	-1.853872
F	-0.135250	-1.469267	0.149371
F	-1.301987	-1.104167	-1.778820

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.003505
O2	H6	0.987837
O2	H3	0.962014
O4	H7	0.980570
O4	H5	0.959573
O8	B16	1.540943
O8	H9	1.025783
O10	H11	0.973503
O10	H12	0.962063
O13	H15	0.973474
O13	H14	0.958546
B16	F17	1.360356
B16	F18	1.423370
B16	F19	1.371251

Total SCF energy

	Value	Units
Total Energy	-705.40436306	Eh
Nuclear Repulsion	567.71958302	Eh
Electronic Energy	-1273.12394608	Eh
One Electron Energy	-2109.38736361	Eh
Two Electron Energy	836.26341752	Eh
Potential Energy	-1406.58253299	Eh
Kinetic Energy	701.17816993	Eh
Virial Ratio	2.00602727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13329	-0.72704	-0.86033
y	12.62625	-11.58087	1.04538
z	13.44761	-11.29009	2.15753
μ [Debye]			6.47431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40436306	Eh
Dispersion correction	-0.00715126	Eh
Final Single Point Energy	-705.34219959	Eh
Nuclear Repulsion	567.71958302	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.480268	1.055250	-0.863993
O	2.248831	1.092292	0.325611
H	2.910298	0.398092	0.371912
O	-1.332063	0.013338	1.983367
H	-1.904686	-0.481024	2.573819
H	1.877919	1.199576	1.234863
H	-0.933164	-0.638959	1.370193
O	0.293920	0.489265	-1.159371
H	1.126434	0.735017	-0.613020
O	-1.825194	1.690372	-0.219762
H	-1.894378	1.216463	0.627232
H	-2.535317	1.345522	-0.769319
O	1.012389	1.365921	2.680148
H	0.791513	2.281042	2.864951
H	0.164309	0.895675	2.590185
B	-0.060655	-1.009460	-1.192120
F	0.944037	-1.656140	-1.841622
F	-0.137664	-1.460880	0.155521
F	-1.296316	-1.100640	-1.779157

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.003471
O2	H6	0.987838
O2	H3	0.959998
O4	H7	0.980099
O4	H5	0.959648
O8	B16	1.540446
O8	H9	1.025657
O10	H11	0.973024
O10	H12	0.961878
O13	H15	0.973891
O13	H14	0.959367
B16	F17	1.359946
B16	F18	1.423322
B16	F19	1.371052

Total SCF energy

	Value	Units
Total Energy	-705.40446180	Eh
Nuclear Repulsion	568.01018065	Eh
Electronic Energy	-1273.41464245	Eh
One Electron Energy	-2109.96266987	Eh
Two Electron Energy	836.54802741	Eh
Potential Energy	-1406.59001209	Eh
Kinetic Energy	701.18555029	Eh
Virial Ratio	2.00601683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14934	-0.70107	-0.85040
y	12.57215	-11.53544	1.03671
z	13.40308	-11.24855	2.15452
μ [Debye]			6.45032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4044618	Eh
Dispersion correction	-0.00715541	Eh
Final Single Point Energy	-705.34224153	Eh
Nuclear Repulsion	568.01018065	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.485135	1.065255	-0.864200
O	2.253800	1.091335	0.322573
H	2.908293	0.391284	0.353573
O	-1.339033	0.025955	1.986602
H	-1.904079	-0.466021	2.586383
H	1.887358	1.184015	1.235626
H	-0.942510	-0.628868	1.375152
O	0.292283	0.500355	-1.152838
H	1.125119	0.747902	-0.607185
O	-1.849994	1.681188	-0.237907
H	-1.917398	1.216608	0.613793
H	-2.543086	1.309801	-0.792476
O	1.025527	1.347046	2.680540
H	0.814532	2.261982	2.878128
H	0.171827	0.887316	2.585507
B	-0.056161	-0.998432	-1.184135
F	0.956522	-1.643168	-1.822124
F	-0.142431	-1.446596	0.164553
F	-1.285517	-1.096275	-1.782284

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.003396
O2	H6	0.988198
O2	H3	0.958850
O4	H7	0.979742
O4	H5	0.959716
O8	B16	1.539076
O8	H9	1.025979
O10	H11	0.972507
O10	H12	0.962212
O13	H15	0.974262
O13	H14	0.959514
B16	F17	1.359500
B16	F18	1.423816
B16	F19	1.370646

Total SCF energy

	Value	Units
Total Energy	-705.40456030	Eh
Nuclear Repulsion	568.31531831	Eh
Electronic Energy	-1273.71987861	Eh
One Electron Energy	-2110.56270493	Eh
Two Electron Energy	836.84282632	Eh
Potential Energy	-1406.59597351	Eh
Kinetic Energy	701.19141321	Eh
Virial Ratio	2.00600855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18292	-0.65548	-0.83839
y	12.47697	-11.46020	1.01677
z	13.33834	-11.19171	2.14663
μ [Debye]			6.40248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4045603	Eh
Dispersion correction	-0.00715869	Eh
Final Single Point Energy	-705.34228074	Eh
Nuclear Repulsion	568.31531831	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.487341	1.065869	-0.866019
O	2.252649	1.091758	0.322398
H	2.904613	0.388495	0.350660
O	-1.340489	0.029602	1.987882
H	-1.904562	-0.460482	2.589959
H	1.888663	1.184962	1.236392
H	-0.942724	-0.626821	1.378821
O	0.291450	0.502372	-1.153428
H	1.123618	0.751083	-0.606618
O	-1.854922	1.678187	-0.243588
H	-1.922416	1.217379	0.610179
H	-2.545553	1.303486	-0.797604
O	1.030332	1.341286	2.683278
H	0.821294	2.256279	2.881295
H	0.175248	0.884535	2.587623
B	-0.054526	-0.996378	-1.183795
F	0.960522	-1.640699	-1.818628
F	-0.143963	-1.443377	0.165525
F	-1.281982	-1.096863	-1.785086

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.003319
O2	H6	0.988209
O2	H3	0.959393
O4	H7	0.979828
O4	H5	0.959613
O8	B16	1.538465
O8	H9	1.026334
O10	H11	0.972532
O10	H12	0.961408
O13	H15	0.974136
O13	H14	0.959229
B16	F17	1.359590
B16	F18	1.424244
B16	F19	1.370510

Total SCF energy

	Value	Units
Total Energy	-705.40455696	Eh
Nuclear Repulsion	568.30056728	Eh
Electronic Energy	-1273.70512424	Eh
One Electron Energy	-2110.53511040	Eh
Two Electron Energy	836.82998617	Eh
Potential Energy	-1406.59698129	Eh
Kinetic Energy	701.19242434	Eh
Virial Ratio	2.00600710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19625	-0.64271	-0.83896
y	12.46375	-11.44414	1.01961
z	13.33698	-11.18731	2.14967
μ [Debye]			6.41246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40455696	Eh
Dispersion correction	-0.00715657	Eh
Final Single Point Energy	-705.34229139	Eh
Nuclear Repulsion	568.30056728	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.493557	1.066162	-0.869603
O	2.249032	1.093269	0.322487
H	2.897029	0.383538	0.340148
O	-1.342279	0.039433	1.992624
H	-1.906170	-0.446774	2.597612
H	1.888721	1.178330	1.239146
H	-0.946643	-0.619365	1.384139
O	0.289205	0.507500	-1.155594
H	1.119871	0.758808	-0.605761
O	-1.867219	1.672400	-0.256640
H	-1.931861	1.220913	0.602419
H	-2.550954	1.283280	-0.809452
O	1.041572	1.329222	2.691250
H	0.839379	2.244609	2.893203
H	0.182357	0.881004	2.593504
B	-0.049911	-0.991738	-1.183714
F	0.971248	-1.634572	-1.811539
F	-0.146817	-1.435660	0.167138
F	-1.273106	-1.099712	-1.792208

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.003300
O2	H6	0.988597
O2	H3	0.961213
O4	H7	0.980202
O4	H5	0.959365
O8	B16	1.537369
O8	H9	1.027365
O10	H11	0.972626
O10	H12	0.961514
O13	H15	0.974014
O13	H14	0.958958
B16	F17	1.360208
B16	F18	1.425222
B16	F19	1.370449

Total SCF energy

	Value	Units
Total Energy	-705.40453426	Eh
Nuclear Repulsion	568.13660956	Eh
Electronic Energy	-1273.54114382	Eh
One Electron Energy	-2110.20637741	Eh
Two Electron Energy	836.66523358	Eh
Potential Energy	-1406.59056520	Eh
Kinetic Energy	701.18603094	Eh
Virial Ratio	2.00601624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23536	-0.60694	-0.84231
y	12.42829	-11.41030	1.01799
z	13.33631	-11.18258	2.15373
μ [Debye]			6.42243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40453426	Eh
Dispersion correction	-0.00715145	Eh
Final Single Point Energy	-705.34230062	Eh
Nuclear Repulsion	568.13660956	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.495490	1.065784	-0.872639
O	2.246536	1.092301	0.322076
H	2.894547	0.383360	0.339104
O	-1.342305	0.043203	1.993508
H	-1.906286	-0.442779	2.598825
H	1.887185	1.177087	1.239056
H	-0.947201	-0.615857	1.385387
O	0.288511	0.508292	-1.157965
H	1.118141	0.760383	-0.606698
O	-1.869624	1.670009	-0.259351
H	-1.934529	1.221363	0.600859
H	-2.552895	1.278675	-0.810846
O	1.044572	1.325857	2.693792
H	0.847022	2.241490	2.900657
H	0.183206	0.881627	2.596309
B	-0.048552	-0.991307	-1.184547
F	0.974827	-1.633690	-1.809552
F	-0.147598	-1.433091	0.166893
F	-1.270173	-1.102064	-1.795736

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.003427
O2	H6	0.988521
O2	H3	0.960628
O4	H7	0.979938
O4	H5	0.959511
O8	B16	1.537243
O8	H9	1.027488
O10	H11	0.972346
O10	H12	0.961326
O13	H15	0.974061
O13	H14	0.959272
B16	F17	1.360365
B16	F18	1.425263
B16	F19	1.370466

Total SCF energy

	Value	Units
Total Energy	-705.40452948	Eh
Nuclear Repulsion	568.11055187	Eh
Electronic Energy	-1273.51508135	Eh
One Electron Energy	-2110.15855340	Eh
Two Electron Energy	836.64347206	Eh
Potential Energy	-1406.59139462	Eh
Kinetic Energy	701.18686514	Eh
Virial Ratio	2.00601504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24883	-0.59545	-0.84428
y	12.42782	-11.40502	1.02281
z	13.34561	-11.18495	2.16066
μ [Debye]			6.44405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40452948	Eh
Dispersion correction	-0.00714947	Eh
Final Single Point Energy	-705.34230297	Eh
Nuclear Repulsion	568.11055187	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF14_orca
H	-0.495490	1.065784	-0.872639
O	2.246536	1.092301	0.322076
H	2.894547	0.383360	0.339104
O	-1.342305	0.043203	1.993508
H	-1.906286	-0.442779	2.598825
H	1.887185	1.177087	1.239056
H	-0.947201	-0.615857	1.385387
O	0.288511	0.508292	-1.157965
H	1.118141	0.760383	-0.606698
O	-1.869624	1.670009	-0.259351
H	-1.934529	1.221363	0.600859
H	-2.552895	1.278675	-0.810846
O	1.044572	1.325857	2.693792
H	0.847022	2.241490	2.900657
H	0.183206	0.881627	2.596309
B	-0.048552	-0.991307	-1.184547
F	0.974827	-1.633690	-1.809552
F	-0.147598	-1.433091	0.166893
F	-1.270173	-1.102064	-1.795736

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.003427
O2	H6	0.988521
O2	H3	0.960628
O4	H7	0.979938
O4	H5	0.959511
O8	B16	1.537243
O8	H9	1.027488
O10	H11	0.972346
O10	H12	0.961326
O13	H15	0.974061
O13	H14	0.959272
B16	F17	1.360365
B16	F18	1.425263
B16	F19	1.370466

Total SCF energy

	Value	Units
Total Energy	-705.40453225	Eh
Nuclear Repulsion	568.11055187	Eh
Electronic Energy	-1273.51508412	Eh
One Electron Energy	-2110.15857781	Eh
Two Electron Energy	836.64349368	Eh
Potential Energy	-1406.59154948	Eh
Kinetic Energy	701.18701722	Eh
Virial Ratio	2.00601482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24883	-0.59545	-0.84428
y	12.42782	-11.40511	1.02271
z	13.34561	-11.18495	2.16066
μ [Debye]			6.44395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40453225	Eh
Dispersion correction	-0.00714947	Eh
Final Single Point Energy	-705.34230575	Eh
Nuclear Repulsion	568.11055187	Eh

Report data

This HTML file

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