/7H2O/7H2O-BF3/gas CONF69

Title:	/7H2O/7H2O-BF3/gas CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496599
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.488652	1.938158	1.459899
H	1.072770	1.120064	1.735675
H	0.620774	2.089646	0.452635
H	2.417626	-0.387171	1.372204
O	1.892496	-0.118893	-2.108365
H	1.174822	-0.810079	-2.144871
O	-1.798486	0.920129	1.344012
H	-0.484873	1.608545	1.531525
H	2.270647	-0.058751	-2.988296
H	-2.434995	0.815892	2.052707
O	1.717643	-0.164338	2.035418
H	1.014300	-0.806565	1.889412
O	-0.002755	-1.934814	-1.994062
H	-0.790539	-1.727910	-2.507190
H	-0.286736	-1.800894	-1.074386
O	0.576967	2.111795	-1.075305
H	1.126503	1.405484	-1.466760
H	-0.330828	1.831427	-1.256396
O	3.425664	-0.772669	0.081447
H	2.976134	-0.537154	-0.754971
H	3.645257	-1.704397	0.013844
B	-1.889042	-0.131099	0.335024
F	-0.758858	-1.013413	0.483805
F	-3.044981	-0.860441	0.445346
F	-1.774449	0.447844	-0.943498

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	H8	1.030304
O1	H2	1.042365
O1	H3	1.027125
H4	O11	0.989689
O5	H9	0.959632
O5	H6	0.997059
O7	H10	0.958258
O7	B22	1.459910
O11	H12	0.963569
O13	H15	0.971794
O13	H14	0.962659
O16	H17	0.976781
O16	H18	0.967208
O19	H20	0.978335
O19	H21	0.959640
B22	F25	1.408164
B22	F23	1.441503
B22	F24	1.371242

Total SCF energy

	Value	Units
Total Energy	-857.98370791	Eh
Nuclear Repulsion	819.28802411	Eh
Electronic Energy	-1677.27173202	Eh
One Electron Energy	-2821.90208372	Eh
Two Electron Energy	1144.63035170	Eh
Potential Energy	-1710.76934927	Eh
Kinetic Energy	852.78564136	Eh
Virial Ratio	2.00609540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.61544	-17.41882	1.19662
y	2.21314	-2.82255	-0.60941
z	-2.99748	2.02506	-0.97242
μ [Debye]			4.21423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98370791	Eh
Dispersion correction	-0.01024594	Eh
Final Single Point Energy	-857.9017113	Eh
Nuclear Repulsion	819.28802411	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.489386	1.938463	1.458086
H	1.072740	1.120231	1.734081
H	0.621539	2.089321	0.450578
H	2.416874	-0.389095	1.370166
O	1.892084	-0.118908	-2.106402
H	1.172670	-0.807887	-2.142307
O	-1.796567	0.919163	1.345473
H	-0.484182	1.608494	1.530620
H	2.270875	-0.059750	-2.986074
H	-2.433808	0.816772	2.054036
O	1.717393	-0.165075	2.033544
H	1.013635	-0.807452	1.889497
O	-0.001136	-1.935526	-1.993081
H	-0.784393	-1.722181	-2.507653
H	-0.289121	-1.803980	-1.073871
O	0.575951	2.112682	-1.076499
H	1.124856	1.405573	-1.467563
H	-0.332102	1.832388	-1.256571
O	3.424170	-0.772170	0.081666
H	2.973454	-0.542713	-0.754380
H	3.655511	-1.700241	0.014552
B	-1.890357	-0.131383	0.335189
F	-0.762158	-1.017252	0.483153
F	-3.048732	-0.858314	0.445143
F	-1.774837	0.449145	-0.942524

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	H8	1.030522
O1	H2	1.042103
O1	H3	1.027275
H4	O11	0.989712
O5	H9	0.959586
O5	H6	0.996764
O7	H10	0.958447
O7	B22	1.460520
O11	H12	0.963677
O13	H15	0.972207
O13	H14	0.961141
O16	H17	0.976847
O16	H18	0.967239
O19	H20	0.977122
O19	H21	0.958822
B22	F25	1.408158
B22	F23	1.442044
B22	F24	1.371988

Total SCF energy

	Value	Units
Total Energy	-857.98370031	Eh
Nuclear Repulsion	819.25309675	Eh
Electronic Energy	-1677.23679706	Eh
One Electron Energy	-2821.83003043	Eh
Two Electron Energy	1144.59323338	Eh
Potential Energy	-1710.77352970	Eh
Kinetic Energy	852.78982939	Eh
Virial Ratio	2.00609045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.63707	-17.43254	1.20453
y	2.21605	-2.82433	-0.60828
z	-2.99773	2.02415	-0.97359
μ [Debye]			4.22945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98370031	Eh
Dispersion correction	-0.01024607	Eh
Final Single Point Energy	-857.90174394	Eh
Nuclear Repulsion	819.25309675	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.491440	1.938648	1.453539
H	1.074605	1.119970	1.726032
H	0.621000	2.091982	0.445580
H	2.415112	-0.395583	1.366474
O	1.888772	-0.118423	-2.101502
H	1.178622	-0.816787	-2.133895
O	-1.791481	0.915962	1.349039
H	-0.481818	1.606641	1.528829
H	2.271704	-0.061483	-2.979439
H	-2.430552	0.819085	2.057046
O	1.715691	-0.168179	2.029161
H	1.010995	-0.810379	1.888699
O	-0.001258	-1.935158	-1.992011
H	-0.777495	-1.705383	-2.507689
H	-0.293455	-1.810002	-1.072533
O	0.573816	2.115092	-1.079525
H	1.122035	1.406082	-1.468518
H	-0.334661	1.834895	-1.257943
O	3.422966	-0.769406	0.083686
H	2.970358	-0.546277	-0.751623
H	3.680564	-1.689863	0.013162
B	-1.894622	-0.132411	0.335757
F	-0.773188	-1.028513	0.481738
F	-3.059439	-0.851319	0.445144
F	-1.775834	0.450712	-0.940337

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	H8	1.031081
O1	H2	1.041426
O1	H3	1.027754
H4	O11	0.989978
O5	H9	0.959506
O5	H6	0.996531
O7	H10	0.958682
O7	B22	1.461665
O11	H12	0.963715
O13	H15	0.972874
O13	H14	0.959825
O16	H17	0.977013
O16	H18	0.967302
O19	H20	0.975900
O19	H21	0.958421
B22	F25	1.408034
B22	F23	1.442887
B22	F24	1.373169

Total SCF energy

	Value	Units
Total Energy	-857.98366449	Eh
Nuclear Repulsion	819.11747173	Eh
Electronic Energy	-1677.10113622	Eh
One Electron Energy	-2821.56434522	Eh
Two Electron Energy	1144.46320901	Eh
Potential Energy	-1710.77279959	Eh
Kinetic Energy	852.78913510	Eh
Virial Ratio	2.00609122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.71159	-17.47447	1.23712
y	2.22556	-2.83181	-0.60625
z	-3.00043	2.02205	-0.97838
μ [Debye]			4.29498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98366449	Eh
Dispersion correction	-0.01024377	Eh
Final Single Point Energy	-857.90178442	Eh
Nuclear Repulsion	819.11747173	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.492315	1.938260	1.451508
H	1.074182	1.119476	1.725544
H	0.622462	2.090579	0.443282
H	2.414574	-0.397789	1.365514
O	1.890169	-0.120442	-2.098763
H	1.173353	-0.812213	-2.131496
O	-1.789490	0.914422	1.349970
H	-0.481250	1.606553	1.526838
H	2.271630	-0.063690	-2.977309
H	-2.429106	0.820260	2.057779
O	1.714331	-0.170180	2.027488
H	1.009510	-0.812045	1.886737
O	-0.001341	-1.934871	-1.991506
H	-0.776620	-1.700680	-2.507577
H	-0.294255	-1.811527	-1.072031
O	0.574043	2.115299	-1.081169
H	1.121494	1.405577	-1.470148
H	-0.334781	1.836050	-1.259299
O	3.425078	-0.767765	0.085635
H	2.972365	-0.544489	-0.749948
H	3.690695	-1.685925	0.013109
B	-1.896603	-0.133312	0.336276
F	-0.778550	-1.033588	0.481890
F	-3.063885	-0.848012	0.446095
F	-1.776399	0.449814	-0.939545

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	H8	1.031277
O1	H2	1.041188
O1	H3	1.027939
H4	O11	0.990129
O5	H9	0.959467
O5	H6	0.996716
O7	H10	0.958629
O7	B22	1.461778
O11	H12	0.963626
O13	H15	0.972855
O13	H14	0.960329
O16	H17	0.977094
O16	H18	0.967301
O19	H20	0.976217
O19	H21	0.958556
B22	F25	1.407908
B22	F23	1.442825
B22	F24	1.373100

Total SCF energy

	Value	Units
Total Energy	-857.98366399	Eh
Nuclear Repulsion	819.02650915	Eh
Electronic Energy	-1677.01017314	Eh
One Electron Energy	-2821.38089635	Eh
Two Electron Energy	1144.37072321	Eh
Potential Energy	-1710.77054413	Eh
Kinetic Energy	852.78688013	Eh
Virial Ratio	2.00609388

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.73601	-17.49635	1.23966
y	2.24116	-2.83795	-0.59678
z	-3.00810	2.02415	-0.98395
μ [Debye]			4.29937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98366399	Eh
Dispersion correction	-0.01024228	Eh
Final Single Point Energy	-857.90180866	Eh
Nuclear Repulsion	819.02650915	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.493102	1.936857	1.449824
H	1.073781	1.117961	1.725546
H	0.623815	2.088474	0.441529
H	2.414791	-0.400251	1.366024
O	1.891641	-0.121656	-2.096292
H	1.172078	-0.811658	-2.129126
O	-1.788181	0.913272	1.349494
H	-0.480795	1.605651	1.524712
H	2.271868	-0.065592	-2.975438
H	-2.428275	0.822419	2.057034
O	1.712014	-0.173469	2.025825
H	1.007221	-0.814500	1.881940
O	-0.004723	-1.931085	-1.991863
H	-0.781770	-1.696371	-2.506790
H	-0.296739	-1.810808	-1.072036
O	0.575010	2.115182	-1.082891
H	1.122221	1.405189	-1.471693
H	-0.333907	1.837121	-1.261892
O	3.430309	-0.762985	0.087091
H	2.975973	-0.541922	-0.749434
H	3.700308	-1.679764	0.015758
B	-1.898271	-0.135132	0.337496
F	-0.783863	-1.038571	0.484392
F	-3.067401	-0.844898	0.448636
F	-1.776166	0.445947	-0.938962

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	H8	1.031398
O1	H2	1.041058
O1	H3	1.027975
H4	O11	0.990284
O5	H9	0.959486
O5	H6	0.997473
O7	H10	0.958430
O7	B22	1.461304
O11	H12	0.963513
O13	H15	0.972534
O13	H14	0.961271
O16	H17	0.977086
O16	H18	0.967207
O19	H20	0.977274
O19	H21	0.958369
B22	F25	1.407802
B22	F23	1.442112
B22	F24	1.372219

Total SCF energy

	Value	Units
Total Energy	-857.98371302	Eh
Nuclear Repulsion	819.01109568	Eh
Electronic Energy	-1676.99480870	Eh
One Electron Energy	-2821.35370841	Eh
Two Electron Energy	1144.35889971	Eh
Potential Energy	-1710.77234179	Eh
Kinetic Energy	852.78862877	Eh
Virial Ratio	2.00609188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.75671	-17.51602	1.24069
y	2.25835	-2.85249	-0.59414
z	-3.02301	2.03429	-0.98872
μ [Debye]			4.30599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98371302	Eh
Dispersion correction	-0.01024083	Eh
Final Single Point Energy	-857.90183366	Eh
Nuclear Repulsion	819.01109568	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.493571	1.935293	1.448948
H	1.074615	1.115708	1.721559
H	0.622579	2.089955	0.440962
H	2.414476	-0.400810	1.366414
O	1.892205	-0.123454	-2.094151
H	1.171947	-0.812947	-2.127718
O	-1.787905	0.913524	1.348877
H	-0.480325	1.603748	1.524253
H	2.272291	-0.067805	-2.973455
H	-2.428281	0.824963	2.056420
O	1.709534	-0.176807	2.024614
H	1.004773	-0.816964	1.876241
O	-0.008209	-1.927677	-1.992542
H	-0.785796	-1.692354	-2.506407
H	-0.299838	-1.808999	-1.072438
O	0.576654	2.114621	-1.083944
H	1.124079	1.403746	-1.470892
H	-0.332185	1.837329	-1.264005
O	3.433990	-0.758623	0.088329
H	2.978949	-0.539225	-0.748350
H	3.707676	-1.674457	0.017061
B	-1.899161	-0.136602	0.339013
F	-0.786475	-1.041293	0.487289
F	-3.069015	-0.844206	0.451287
F	-1.775973	0.442346	-0.938466

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	H8	1.031536
O1	H2	1.040984
O1	H3	1.027910
H4	O11	0.990125
O5	H9	0.959551
O5	H6	0.997647
O7	H10	0.958406
O7	B22	1.461153
O11	H12	0.963589
O13	H15	0.972483
O13	H14	0.961289
O16	H17	0.977111
O16	H18	0.967110
O19	H20	0.977358
O19	H21	0.958507
B22	F25	1.407945
B22	F23	1.441708
B22	F24	1.371812

Total SCF energy

	Value	Units
Total Energy	-857.98375886	Eh
Nuclear Repulsion	819.05187047	Eh
Electronic Energy	-1677.03562933	Eh
One Electron Energy	-2821.43339746	Eh
Two Electron Energy	1144.39776813	Eh
Potential Energy	-1710.77375284	Eh
Kinetic Energy	852.78999398	Eh
Virial Ratio	2.00609032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.76881	-17.52610	1.24271
y	2.27550	-2.86567	-0.59017
z	-3.04125	2.04672	-0.99453
μ [Debye]			4.31487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98375886	Eh
Dispersion correction	-0.01024231	Eh
Final Single Point Energy	-857.90184681	Eh
Nuclear Repulsion	819.05187047	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.494161	1.933501	1.447655
H	1.072439	1.113032	1.723456
H	0.625662	2.085805	0.439869
H	2.413716	-0.401339	1.365410
O	1.892091	-0.125285	-2.091721
H	1.172787	-0.815801	-2.125252
O	-1.787582	0.914335	1.348307
H	-0.480757	1.603935	1.521875
H	2.272609	-0.070681	-2.970951
H	-2.428037	0.828382	2.056182
O	1.706683	-0.180904	2.022217
H	1.001940	-0.820079	1.868771
O	-0.012400	-1.924230	-1.993430
H	-0.789565	-1.685060	-2.505777
H	-0.303365	-1.807932	-1.072721
O	0.578009	2.114113	-1.085457
H	1.125098	1.402919	-1.472425
H	-0.330952	1.838079	-1.266300
O	3.438426	-0.752566	0.089324
H	2.981465	-0.537573	-0.747133
H	3.718507	-1.666776	0.019109
B	-1.900276	-0.138035	0.340770
F	-0.789091	-1.044117	0.490406
F	-3.070961	-0.843863	0.454656
F	-1.776257	0.438620	-0.937926

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	H8	1.031788
O1	H2	1.040981
O1	H3	1.027678
H4	O11	0.989890
O5	H9	0.959594
O5	H6	0.997665
O7	H10	0.958466
O7	B22	1.461271
O11	H12	0.963718
O13	H15	0.972569
O13	H14	0.961086
O16	H17	0.977163
O16	H18	0.967010
O19	H20	0.977085
O19	H21	0.958726
B22	F25	1.408182
B22	F23	1.441564
B22	F24	1.371739

Total SCF energy

	Value	Units
Total Energy	-857.98379713	Eh
Nuclear Repulsion	819.08315697	Eh
Electronic Energy	-1677.06695409	Eh
One Electron Energy	-2821.49430467	Eh
Two Electron Energy	1144.42735058	Eh
Potential Energy	-1710.77425322	Eh
Kinetic Energy	852.79045609	Eh
Virial Ratio	2.00608982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.78556	-17.53753	1.24803
y	2.29183	-2.87965	-0.58782
z	-3.05908	2.06174	-0.99735
μ [Debye]			4.32689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98379713	Eh
Dispersion correction	-0.0102443	Eh
Final Single Point Energy	-857.90185836	Eh
Nuclear Repulsion	819.08315697	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.493983	1.933332	1.447962
H	1.072717	1.112582	1.722258
H	0.624868	2.086768	0.440363
H	2.413788	-0.403354	1.366074
O	1.892326	-0.125954	-2.092331
H	1.171506	-0.814861	-2.125356
O	-1.788134	0.915089	1.348198
H	-0.480904	1.603492	1.522499
H	2.272268	-0.071614	-2.971771
H	-2.428265	0.828599	2.056305
O	1.706159	-0.181336	2.021758
H	1.001135	-0.820077	1.868108
O	-0.012714	-1.925005	-1.993505
H	-0.789365	-1.683293	-2.505442
H	-0.303139	-1.809062	-1.072596
O	0.578621	2.113463	-1.085404
H	1.125093	1.401703	-1.472214
H	-0.330545	1.838182	-1.266401
O	3.439175	-0.751365	0.089476
H	2.981502	-0.537675	-0.746806
H	3.719569	-1.665245	0.019841
B	-1.900155	-0.137549	0.340662
F	-0.788018	-1.042845	0.490320
F	-3.070306	-0.844613	0.455037
F	-1.776798	0.439061	-0.938117

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	H8	1.031870
O1	H2	1.041058
O1	H3	1.027584
H4	O11	0.989925
O5	H9	0.959543
O5	H6	0.997630
O7	H10	0.958469
O7	B22	1.461412
O11	H12	0.963669
O13	H15	0.972555
O13	H14	0.961088
O16	H17	0.977167
O16	H18	0.967017
O19	H20	0.976983
O19	H21	0.958460
B22	F25	1.408180
B22	F23	1.441807
B22	F24	1.371960

Total SCF energy

	Value	Units
Total Energy	-857.98379503	Eh
Nuclear Repulsion	819.07042584	Eh
Electronic Energy	-1677.05422088	Eh
One Electron Energy	-2821.46604400	Eh
Two Electron Energy	1144.41182312	Eh
Potential Energy	-1710.77351758	Eh
Kinetic Energy	852.78972254	Eh
Virial Ratio	2.00609068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.78198	-17.53578	1.24620
y	2.28929	-2.87649	-0.58720
z	-3.05789	2.06219	-0.99570
μ [Debye]			4.32048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98379503	Eh
Dispersion correction	-0.01024478	Eh
Final Single Point Energy	-857.90186202	Eh
Nuclear Repulsion	819.07042584	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF69_orca
O	0.493983	1.933332	1.447962
H	1.072717	1.112582	1.722258
H	0.624868	2.086768	0.440363
H	2.413788	-0.403354	1.366074
O	1.892326	-0.125954	-2.092331
H	1.171506	-0.814861	-2.125356
O	-1.788134	0.915089	1.348198
H	-0.480904	1.603492	1.522499
H	2.272268	-0.071614	-2.971771
H	-2.428265	0.828599	2.056305
O	1.706159	-0.181336	2.021758
H	1.001135	-0.820077	1.868108
O	-0.012714	-1.925005	-1.993505
H	-0.789365	-1.683293	-2.505442
H	-0.303139	-1.809062	-1.072596
O	0.578621	2.113463	-1.085404
H	1.125093	1.401703	-1.472214
H	-0.330545	1.838182	-1.266401
O	3.439175	-0.751365	0.089476
H	2.981502	-0.537675	-0.746806
H	3.719569	-1.665245	0.019841
B	-1.900155	-0.137549	0.340662
F	-0.788018	-1.042845	0.490320
F	-3.070306	-0.844613	0.455037
F	-1.776798	0.439061	-0.938117

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	H8	1.031870
O1	H2	1.041058
O1	H3	1.027584
H4	O11	0.989925
O5	H9	0.959543
O5	H6	0.997630
O7	H10	0.958469
O7	B22	1.461412
O11	H12	0.963669
O13	H15	0.972555
O13	H14	0.961088
O16	H17	0.977167
O16	H18	0.967017
O19	H20	0.976983
O19	H21	0.958460
B22	F25	1.408180
B22	F23	1.441807
B22	F24	1.371960

Total SCF energy

	Value	Units
Total Energy	-857.98378681	Eh
Nuclear Repulsion	819.07042584	Eh
Electronic Energy	-1677.05421265	Eh
One Electron Energy	-2821.46612464	Eh
Two Electron Energy	1144.41191199	Eh
Potential Energy	-1710.77358445	Eh
Kinetic Energy	852.78979765	Eh
Virial Ratio	2.00609059

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.78198	-17.53556	1.24642
y	2.28929	-2.87664	-0.58735
z	-3.05789	2.06218	-0.99572
μ [Debye]			4.32105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98378681	Eh
Dispersion correction	-0.01024478	Eh
Final Single Point Energy	-857.90185379	Eh
Nuclear Repulsion	819.07042584	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