/5H2O/5H2O-BF3/gas CONF5

Title:	/5H2O/5H2O-BF3/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495561
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 CONF5_orca
H	-0.907251	1.250652	0.348780
O	2.039192	1.731236	-0.420123
H	1.995195	1.627170	-1.372969
O	-2.945640	-0.295061	-1.568976
H	-2.169045	-0.479569	-2.104939
H	2.727958	1.093256	-0.112247
H	-2.877501	-0.935089	-0.852062
O	-0.064060	0.751520	0.624537
H	0.753422	1.207703	0.217822
O	-2.198441	1.887613	-0.173617
H	-2.837830	2.050801	0.523302
H	-2.583369	1.185008	-0.748732
O	3.575886	-0.255126	0.486824
H	3.980876	-0.098985	1.342048
H	2.836735	-0.854645	0.656999
B	-0.111754	-0.762169	0.375048
F	-0.000813	-1.001213	-0.987027
F	0.967842	-1.305128	1.053382
F	-1.320237	-1.207313	0.864552

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	1.017912
O2	H6	0.988031
O2	H3	0.959521
O4	H5	0.961457
O4	H7	0.963454
O8	H9	1.020684
O8	B16	1.534853
O10	H12	0.986195
O10	H11	0.959763
O13	H14	0.959065
O13	H15	0.966813
B16	F19	1.377751
B16	F17	1.387335
B16	F18	1.385810

Total SCF energy

	Value	Units
Total Energy	-705.40402690	Eh
Nuclear Repulsion	561.84239511	Eh
Electronic Energy	-1267.24642200	Eh
One Electron Energy	-2097.75130913	Eh
Two Electron Energy	830.50488712	Eh
Potential Energy	-1406.60563488	Eh
Kinetic Energy	701.20160799	Eh
Virial Ratio	2.00599317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29817	-1.15858	0.13959
y	9.85235	-9.09741	0.75493
z	-3.23864	3.21203	-0.02661
μ [Debye]			1.95259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4040269	Eh
Dispersion correction	-0.00685705	Eh
Final Single Point Energy	-705.3437081	Eh
Nuclear Repulsion	561.84239511	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.908668	1.249593	0.348355
O	2.042669	1.733397	-0.417253
H	2.002816	1.636755	-1.372010
O	-2.953487	-0.297391	-1.565898
H	-2.177325	-0.485644	-2.102151
H	2.729262	1.092077	-0.112532
H	-2.884267	-0.935526	-0.847708
O	-0.063168	0.752160	0.622530
H	0.754093	1.208348	0.214449
O	-2.198156	1.888552	-0.177141
H	-2.836679	2.055499	0.519719
H	-2.585450	1.183626	-0.747649
O	3.576336	-0.255182	0.489835
H	3.977834	-0.099814	1.347156
H	2.839004	-0.858145	0.656300
B	-0.109285	-0.760995	0.373886
F	0.003454	-0.996245	-0.989581
F	0.969974	-1.309136	1.051352
F	-1.317795	-1.211263	0.860952

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	1.018568
O2	H6	0.987702
O2	H3	0.960463
O4	H5	0.961995
O4	H7	0.963226
O8	H9	1.021055
O8	B16	1.534141
O10	H12	0.986102
O10	H11	0.959790
O13	H14	0.959343
O13	H15	0.966920
B16	F19	1.378576
B16	F17	1.388198
B16	F18	1.387162

Total SCF energy

	Value	Units
Total Energy	-705.40398740	Eh
Nuclear Repulsion	561.56137581	Eh
Electronic Energy	-1266.96536322	Eh
One Electron Energy	-2097.19752507	Eh
Two Electron Energy	830.23216186	Eh
Potential Energy	-1406.59537008	Eh
Kinetic Energy	701.19138268	Eh
Virial Ratio	2.00600778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27470	-1.14108	0.13362
y	9.85551	-9.09312	0.76240
z	-3.22055	3.19692	-0.02363
μ [Debye]			1.96831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4039874	Eh
Dispersion correction	-0.00685078	Eh
Final Single Point Energy	-705.34375518	Eh
Nuclear Repulsion	561.56137581	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.906443	1.248333	0.342581
O	2.051022	1.739918	-0.408945
H	2.026594	1.659251	-1.366986
O	-2.975571	-0.305125	-1.552460
H	-2.203560	-0.501962	-2.093073
H	2.733492	1.094276	-0.104698
H	-2.902671	-0.941067	-0.832830
O	-0.058778	0.752184	0.616536
H	0.760489	1.208163	0.210409
O	-2.195513	1.887445	-0.183860
H	-2.835210	2.064202	0.509754
H	-2.588631	1.182631	-0.750359
O	3.578227	-0.256518	0.495549
H	3.967265	-0.101061	1.359114
H	2.842325	-0.864226	0.652042
B	-0.103863	-0.758216	0.365930
F	0.013049	-0.986275	-1.000208
F	0.972390	-1.317397	1.044626
F	-1.313457	-1.213871	0.849508

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	1.019682
O2	H6	0.987515
O2	H3	0.961741
O4	H5	0.962813
O4	H7	0.963122
O8	H9	1.021790
O8	B16	1.531713
O10	H12	0.986015
O10	H11	0.959977
O13	H14	0.959824
O13	H15	0.967135
B16	F19	1.380068
B16	F17	1.389968
B16	F18	1.389832

Total SCF energy

	Value	Units
Total Energy	-705.40389572	Eh
Nuclear Repulsion	561.08879720	Eh
Electronic Energy	-1266.49269293	Eh
One Electron Energy	-2096.27722409	Eh
Two Electron Energy	829.78453117	Eh
Potential Energy	-1406.57746231	Eh
Kinetic Energy	701.17356659	Eh
Virial Ratio	2.00603321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22914	-1.10649	0.12265
y	9.85748	-9.07371	0.78378
z	-3.15291	3.13120	-0.02171
μ [Debye]			2.01720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40389572	Eh
Dispersion correction	-0.00683917	Eh
Final Single Point Energy	-705.34380284	Eh
Nuclear Repulsion	561.0887972	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.905231	1.247637	0.340280
O	2.053720	1.741818	-0.404769
H	2.031279	1.665683	-1.362675
O	-2.980839	-0.308260	-1.549844
H	-2.210152	-0.506796	-2.091273
H	2.736057	1.095173	-0.102060
H	-2.905923	-0.940553	-0.826958
O	-0.057475	0.751621	0.613775
H	0.761352	1.208315	0.207489
O	-2.193831	1.885962	-0.186731
H	-2.831610	2.068410	0.507195
H	-2.590309	1.178910	-0.748113
O	3.579145	-0.256378	0.497760
H	3.963847	-0.102103	1.363353
H	2.842535	-0.864265	0.650085
B	-0.103558	-0.758090	0.361910
F	0.011410	-0.986589	-1.003997
F	0.973273	-1.317120	1.039529
F	-1.312536	-1.212684	0.847680

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	1.019569
O2	H6	0.987606
O2	H3	0.961189
O4	H5	0.962559
O4	H7	0.963313
O8	H9	1.021820
O8	B16	1.531270
O10	H12	0.986036
O10	H11	0.959991
O13	H14	0.959712
O13	H15	0.967121
B16	F19	1.379948
B16	F17	1.389652
B16	F18	1.389693

Total SCF energy

	Value	Units
Total Energy	-705.40394786	Eh
Nuclear Repulsion	561.10918963	Eh
Electronic Energy	-1266.51313750	Eh
One Electron Energy	-2096.31432394	Eh
Two Electron Energy	829.80118644	Eh
Potential Energy	-1406.58128585	Eh
Kinetic Energy	701.17733799	Eh
Virial Ratio	2.00602788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22611	-1.10507	0.12104
y	9.85897	-9.07023	0.78874
z	-3.12242	3.10494	-0.01748
μ [Debye]			2.02878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40394786	Eh
Dispersion correction	-0.00683879	Eh
Final Single Point Energy	-705.34382214	Eh
Nuclear Repulsion	561.10918963	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.899428	1.247268	0.330682
O	2.061132	1.748032	-0.393137
H	2.045552	1.683035	-1.350699
O	-2.996350	-0.317522	-1.535309
H	-2.233264	-0.521337	-2.084672
H	2.743119	1.099829	-0.091920
H	-2.914940	-0.943435	-0.807176
O	-0.053493	0.749605	0.605168
H	0.766881	1.209030	0.204649
O	-2.188094	1.883033	-0.194856
H	-2.822135	2.076808	0.499271
H	-2.590776	1.172760	-0.747817
O	3.581033	-0.255134	0.504433
H	3.954550	-0.105024	1.375400
H	2.842125	-0.862976	0.645434
B	-0.103448	-0.758424	0.348544
F	0.005678	-0.987166	-1.016510
F	0.974544	-1.318083	1.022429
F	-1.311537	-1.209587	0.838741

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	1.019126
O2	H6	0.987930
O2	H3	0.959892
O4	H5	0.962102
O4	H7	0.963625
O8	H9	1.022008
O8	B16	1.530524
O10	H12	0.986107
O10	H11	0.959880
O13	H14	0.959495
O13	H15	0.967129
B16	F19	1.379609
B16	F17	1.388382
B16	F18	1.389031

Total SCF energy

	Value	Units
Total Energy	-705.40411039	Eh
Nuclear Repulsion	561.24378748	Eh
Electronic Energy	-1266.64789787	Eh
One Electron Energy	-2096.58281459	Eh
Two Electron Energy	829.93491672	Eh
Potential Energy	-1406.59213929	Eh
Kinetic Energy	701.18802891	Eh
Virial Ratio	2.00601277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22946	-1.10719	0.12227
y	9.86575	-9.06728	0.79847
z	-3.02088	3.01201	-0.00887
μ [Debye]			2.05334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40411039	Eh
Dispersion correction	-0.0068389	Eh
Final Single Point Energy	-705.343863	Eh
Nuclear Repulsion	561.24378748	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.887790	1.245226	0.306570
O	2.079056	1.763965	-0.364324
H	2.085197	1.731954	-1.324273
O	-3.035753	-0.339914	-1.496830
H	-2.292850	-0.558628	-2.068341
H	2.758857	1.110883	-0.067127
H	-2.934413	-0.949772	-0.756680
O	-0.045240	0.743783	0.583803
H	0.780185	1.208709	0.198343
O	-2.174959	1.879239	-0.218956
H	-2.797569	2.103323	0.477409
H	-2.595514	1.159058	-0.746967
O	3.586276	-0.250778	0.521661
H	3.932283	-0.111728	1.406443
H	2.843056	-0.860828	0.633265
B	-0.102285	-0.761294	0.317708
F	-0.007320	-0.986239	-1.047229
F	0.978289	-1.327386	0.981372
F	-1.308373	-1.208815	0.816847

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	1.018918
O2	H6	0.988419
O2	H3	0.960502
O4	H5	0.962479
O4	H7	0.964375
O8	H9	1.022772
O8	B16	1.529483
O10	H12	0.987078
O10	H11	0.960615
O13	H14	0.960154
O13	H15	0.967984
B16	F19	1.379878
B16	F17	1.386604
B16	F18	1.388723

Total SCF energy

	Value	Units
Total Energy	-705.40435721	Eh
Nuclear Repulsion	561.12286931	Eh
Electronic Energy	-1266.52722651	Eh
One Electron Energy	-2096.35868795	Eh
Two Electron Energy	829.83146144	Eh
Potential Energy	-1406.59024609	Eh
Kinetic Energy	701.18588888	Eh
Virial Ratio	2.00601619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23485	-1.10558	0.12927
y	9.90843	-9.07906	0.82936
z	-2.77743	2.79099	0.01356
μ [Debye]			2.13381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40435721	Eh
Dispersion correction	-0.00683098	Eh
Final Single Point Energy	-705.34390659	Eh
Nuclear Repulsion	561.12286931	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.888462	1.244649	0.304713
O	2.078531	1.764691	-0.363715
H	2.085020	1.732465	-1.323358
O	-3.035657	-0.338810	-1.493032
H	-2.294805	-0.556960	-2.066983
H	2.758529	1.112233	-0.066106
H	-2.931121	-0.949869	-0.755079
O	-0.046205	0.742724	0.582753
H	0.779802	1.207211	0.198448
O	-2.175066	1.881335	-0.220826
H	-2.797362	2.103003	0.475619
H	-2.594409	1.161905	-0.749828
O	3.585790	-0.249653	0.521950
H	3.934993	-0.111300	1.404865
H	2.844024	-0.860138	0.635633
B	-0.102829	-0.763242	0.317651
F	-0.009169	-0.987334	-1.047805
F	0.978099	-1.330096	0.980393
F	-1.308572	-1.212056	0.817405

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	1.019133
O2	H6	0.988266
O2	H3	0.960206
O4	H5	0.962222
O4	H7	0.963792
O8	H9	1.022607
O8	B16	1.530170
O10	H12	0.986545
O10	H11	0.959909
O13	H14	0.959491
O13	H15	0.967384
B16	F19	1.380219
B16	F17	1.386888
B16	F18	1.388869

Total SCF energy

	Value	Units
Total Energy	-705.40434051	Eh
Nuclear Repulsion	561.06003537	Eh
Electronic Energy	-1266.46437588	Eh
One Electron Energy	-2096.22906065	Eh
Two Electron Energy	829.76468477	Eh
Potential Energy	-1406.59474391	Eh
Kinetic Energy	701.19040339	Eh
Virial Ratio	2.00600969

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24461	-1.10794	0.13667
y	9.92440	-9.09566	0.82874
z	-2.77741	2.78956	0.01215
μ [Debye]			2.13517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40434051	Eh
Dispersion correction	-0.00683031	Eh
Final Single Point Energy	-705.34391788	Eh
Nuclear Repulsion	561.06003537	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.889179	1.241072	0.294116
O	2.078407	1.769046	-0.356742
H	2.091016	1.743836	-1.316573
O	-3.042402	-0.339834	-1.476406
H	-2.311252	-0.558944	-2.061952
H	2.759281	1.118019	-0.059293
H	-2.920538	-0.947663	-0.738924
O	-0.049107	0.736678	0.576072
H	0.780051	1.200917	0.199320
O	-2.172608	1.886951	-0.232448
H	-2.790142	2.114535	0.465749
H	-2.597072	1.165873	-0.754539
O	3.587678	-0.244021	0.526200
H	3.939379	-0.110692	1.408381
H	2.849028	-0.857881	0.636904
B	-0.104513	-0.771279	0.311818
F	-0.015321	-0.991886	-1.055331
F	0.977378	-1.340156	0.971979
F	-1.308958	-1.223800	0.814373

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	1.019624
O2	H6	0.987877
O2	H3	0.960245
O4	H5	0.962005
O4	H7	0.963424
O8	H9	1.022234
O8	B16	1.531938
O10	H12	0.986257
O10	H11	0.959490
O13	H14	0.959017
O13	H15	0.966790
B16	F19	1.381313
B16	F17	1.387703
B16	F18	1.389216

Total SCF energy

	Value	Units
Total Energy	-705.40430011	Eh
Nuclear Repulsion	560.71759965	Eh
Electronic Energy	-1266.12189976	Eh
One Electron Energy	-2095.53908997	Eh
Two Electron Energy	829.41719021	Eh
Potential Energy	-1406.59002181	Eh
Kinetic Energy	701.18572170	Eh
Virial Ratio	2.00601635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27457	-1.11323	0.16134
y	9.99524	-9.15572	0.83952
z	-2.73139	2.74707	0.01568
μ [Debye]			2.17330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40430011	Eh
Dispersion correction	-0.00682463	Eh
Final Single Point Energy	-705.34392159	Eh
Nuclear Repulsion	560.71759965	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.889892	1.238723	0.290628
O	2.078362	1.770722	-0.351538
H	2.093416	1.749555	-1.311633
O	-3.046776	-0.341761	-1.468475
H	-2.321675	-0.561834	-2.061949
H	2.760288	1.120475	-0.054902
H	-2.915259	-0.946239	-0.729303
O	-0.050683	0.733509	0.572985
H	0.778291	1.198754	0.197773
O	-2.170058	1.888708	-0.237384
H	-2.786346	2.122217	0.460388
H	-2.597814	1.166637	-0.755961
O	3.590051	-0.242139	0.528158
H	3.941268	-0.110684	1.411176
H	2.852339	-0.857815	0.636398
B	-0.105244	-0.774325	0.307457
F	-0.017624	-0.994883	-1.059543
F	0.977463	-1.341567	0.966896
F	-1.308984	-1.227277	0.811537

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	1.019430
O2	H6	0.987845
O2	H3	0.960446
O4	H5	0.962505
O4	H7	0.963881
O8	H9	1.021976
O8	B16	1.532007
O10	H12	0.986551
O10	H11	0.959804
O13	H14	0.959351
O13	H15	0.966950
B16	F19	1.381395
B16	F17	1.387448
B16	F18	1.388840

Total SCF energy

	Value	Units
Total Energy	-705.40434058	Eh
Nuclear Repulsion	560.65437342	Eh
Electronic Energy	-1266.05871400	Eh
One Electron Energy	-2095.41609800	Eh
Two Electron Energy	829.35738400	Eh
Potential Energy	-1406.58779375	Eh
Kinetic Energy	701.18345317	Eh
Virial Ratio	2.00601966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28336	-1.11566	0.16770
y	10.02122	-9.17487	0.84635
z	-2.70209	2.71746	0.01537
μ [Debye]			2.19342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40434058	Eh
Dispersion correction	-0.00682252	Eh
Final Single Point Energy	-705.34392574	Eh
Nuclear Repulsion	560.65437342	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF5_orca
H	-0.889892	1.238723	0.290628
O	2.078362	1.770722	-0.351538
H	2.093416	1.749555	-1.311633
O	-3.046776	-0.341761	-1.468475
H	-2.321675	-0.561834	-2.061949
H	2.760288	1.120475	-0.054902
H	-2.915259	-0.946239	-0.729303
O	-0.050683	0.733509	0.572985
H	0.778291	1.198754	0.197773
O	-2.170058	1.888708	-0.237384
H	-2.786346	2.122217	0.460388
H	-2.597814	1.166637	-0.755961
O	3.590051	-0.242139	0.528158
H	3.941268	-0.110684	1.411176
H	2.852339	-0.857815	0.636398
B	-0.105244	-0.774325	0.307457
F	-0.017624	-0.994883	-1.059543
F	0.977463	-1.341567	0.966896
F	-1.308984	-1.227277	0.811537

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	1.019430
O2	H6	0.987845
O2	H3	0.960446
O4	H5	0.962505
O4	H7	0.963881
O8	H9	1.021976
O8	B16	1.532007
O10	H12	0.986551
O10	H11	0.959804
O13	H14	0.959351
O13	H15	0.966950
B16	F19	1.381395
B16	F17	1.387448
B16	F18	1.388840

Total SCF energy

	Value	Units
Total Energy	-705.40433797	Eh
Nuclear Repulsion	560.65437342	Eh
Electronic Energy	-1266.05871139	Eh
One Electron Energy	-2095.41596328	Eh
Two Electron Energy	829.35725189	Eh
Potential Energy	-1406.58763433	Eh
Kinetic Energy	701.18329637	Eh
Virial Ratio	2.00601988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28336	-1.11566	0.16770
y	10.02122	-9.17486	0.84636
z	-2.70209	2.71744	0.01534
μ [Debye]			2.19345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40433797	Eh
Dispersion correction	-0.00682252	Eh
Final Single Point Energy	-705.34392313	Eh
Nuclear Repulsion	560.65437342	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