/9H2O/9Agua-BF3/acidity/gas CONF6

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.764769	-1.057380	0.902220
F	-2.064569	-0.887269	1.417073
F	-0.024359	0.126175	1.158553
F	-0.147212	-2.127708	1.568133
O	-0.788614	-1.271165	-0.537855
H	-1.180948	-2.126683	-0.728260
H	1.948220	-2.477402	0.940049
H	-0.888835	2.965963	0.310373
H	3.070374	0.868887	-0.844936
O	0.139858	2.103801	-1.053551
H	-0.606079	1.768922	-1.603663
O	3.124304	0.337367	0.938185
H	3.149064	-0.638061	0.828270
H	0.292089	1.374660	-0.441690
H	2.234721	0.491801	1.266780
O	-1.458005	3.052361	1.097670
H	-1.123744	2.367219	1.684790
O	2.779375	-2.353120	0.470438
H	2.502487	-2.202672	-0.460560
O	2.845376	0.994389	-1.787670
H	2.059570	1.555894	-1.773390
O	-3.575478	1.466285	0.111618
H	-3.329850	0.661467	0.580729
H	-2.963901	2.136035	0.470126
O	-2.035717	0.869342	-2.145859
H	-2.699441	1.136607	-1.479147
H	-1.696572	0.035981	-1.791942
O	1.788823	-1.584291	-1.967167
H	2.193758	-0.697106	-2.052125
H	0.906400	-1.413288	-1.611034

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	F3	1.419407
B1	F4	1.403716
B1	F2	1.408365
B1	O5	1.456052
O5	H6	0.960256
H7	O18	0.962704
H8	O16	0.975323
H9	O20	0.977304
O10	H14	0.963947
O10	H11	0.985489
O12	H15	0.960824
O12	H13	0.981914
O16	H17	0.962216
O18	H19	0.982883
O20	H21	0.965910
O22	H24	0.975254
O22	H23	0.963395
O25	H26	0.977990
O25	H27	0.966834
O28	H29	0.978922
O28	H30	0.966821

Total SCF energy

	Value	Units
Total Energy	-1010.05013229	Eh
Nuclear Repulsion	1064.65822086	Eh
Electronic Energy	-2074.70835315	Eh
One Electron Energy	-3537.55493953	Eh
Two Electron Energy	1462.84658638	Eh
Potential Energy	-2014.03798415	Eh
Kinetic Energy	1003.98785186	Eh
Virial Ratio	2.00603820

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.41503	-7.42154	-1.00651
y	9.12219	-9.63579	-0.51360
z	-11.08922	11.66395	0.57473
μ [Debye]			3.22233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05013229	Eh
Dispersion correction	-0.01314401	Eh
Final Single Point Energy	-1009.95689735	Eh
Nuclear Repulsion	1064.65822086	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.763254	-1.058205	0.902689
F	-2.061447	-0.887423	1.418984
F	-0.021621	0.125490	1.158388
F	-0.145793	-2.128409	1.567216
O	-0.788361	-1.270735	-0.537682
H	-1.181288	-2.124871	-0.730395
H	1.947907	-2.476824	0.938060
H	-0.889393	2.965620	0.308538
H	3.065834	0.868373	-0.843847
O	0.141021	2.105140	-1.056007
H	-0.609515	1.776502	-1.603280
O	3.125656	0.334455	0.936593
H	3.148148	-0.641147	0.830629
H	0.286742	1.376950	-0.440897
H	2.238277	0.491679	1.269242
O	-1.459364	3.051505	1.094582
H	-1.121722	2.371037	1.683462
O	2.778796	-2.356186	0.467555
H	2.502002	-2.198525	-0.462220
O	2.842422	0.993713	-1.786601
H	2.057633	1.556324	-1.774070
O	-3.573678	1.466982	0.109122
H	-3.332830	0.660962	0.578148
H	-2.964539	2.135074	0.474722
O	-2.030766	0.867344	-2.144452
H	-2.697363	1.135016	-1.481136
H	-1.695911	0.031864	-1.789916
O	1.785417	-1.584492	-1.968850
H	2.197485	-0.699860	-2.045824
H	0.905835	-1.410337	-1.606593

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	F3	1.420048
B1	F4	1.402922
B1	F2	1.407491
B1	O5	1.456183
O5	H6	0.959728
H7	O18	0.962447
H8	O16	0.974735
H9	O20	0.976938
O10	H14	0.964290
O10	H11	0.985299
O12	H15	0.960633
O12	H13	0.981597
O16	H17	0.961155
O18	H19	0.982829
O20	H21	0.965703
O22	H24	0.975223
O22	H23	0.963152
O25	H26	0.977746
O25	H27	0.967394
O28	H29	0.978927
O28	H30	0.967070

Total SCF energy

	Value	Units
Total Energy	-1010.05022176	Eh
Nuclear Repulsion	1064.90338151	Eh
Electronic Energy	-2074.95360327	Eh
One Electron Energy	-3538.05088606	Eh
Two Electron Energy	1463.09728280	Eh
Potential Energy	-2014.04680655	Eh
Kinetic Energy	1003.99658479	Eh
Virial Ratio	2.00602954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.38878	-7.41086	-1.02208
y	9.14106	-9.63764	-0.49658
z	-11.07248	11.66971	0.59723
μ [Debye]			3.26295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05022176	Eh
Dispersion correction	-0.0131486	Eh
Final Single Point Energy	-1009.95691322	Eh
Nuclear Repulsion	1064.90338151	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.760753	-1.058660	0.903474
F	-2.056788	-0.887049	1.421647
F	-0.017457	0.125620	1.157348
F	-0.142738	-2.128104	1.566545
O	-0.787545	-1.270135	-0.537230
H	-1.180827	-2.122882	-0.733097
H	1.947097	-2.479540	0.936551
H	-0.895051	2.968139	0.306441
H	3.061344	0.868182	-0.839859
O	0.134203	2.110483	-1.055523
H	-0.607113	1.773890	-1.610259
O	3.128410	0.331457	0.938197
H	3.149487	-0.643494	0.829033
H	0.283820	1.381924	-0.441423
H	2.241975	0.489301	1.272485
O	-1.463146	3.051209	1.093501
H	-1.118570	2.375387	1.682321
O	2.776936	-2.357659	0.465081
H	2.499173	-2.200534	-0.464397
O	2.841007	0.992571	-1.783118
H	2.054657	1.552920	-1.774483
O	-3.574834	1.466903	0.109039
H	-3.334128	0.659712	0.575525
H	-2.962668	2.133055	0.473330
O	-2.028342	0.865900	-2.144049
H	-2.694064	1.134215	-1.480596
H	-1.688756	0.033216	-1.785787
O	1.783923	-1.582307	-1.966138
H	2.193480	-0.696830	-2.044355
H	0.903600	-1.409868	-1.604046

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	F3	1.421077
B1	F4	1.401897
B1	F2	1.406293
B1	O5	1.456389
O5	H6	0.959277
H7	O18	0.962170
H8	O16	0.974216
H9	O20	0.976606
O10	H14	0.964522
O10	H11	0.985178
O12	H15	0.960432
O12	H13	0.981270
O16	H17	0.960300
O18	H19	0.982736
O20	H21	0.965615
O22	H24	0.975302
O22	H23	0.962863
O25	H26	0.977419
O25	H27	0.968005
O28	H29	0.978736
O28	H30	0.967375

Total SCF energy

	Value	Units
Total Energy	-1010.05030958	Eh
Nuclear Repulsion	1065.15130317	Eh
Electronic Energy	-2075.20161275	Eh
One Electron Energy	-3538.54332328	Eh
Two Electron Energy	1463.34171052	Eh
Potential Energy	-2014.05756795	Eh
Kinetic Energy	1004.00725837	Eh
Virial Ratio	2.00601893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.36772	-7.38274	-1.01503
y	9.13856	-9.63918	-0.50062
z	-11.08654	11.67533	0.58878
μ [Debye]			3.24273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05030958	Eh
Dispersion correction	-0.01315448	Eh
Final Single Point Energy	-1009.95693142	Eh
Nuclear Repulsion	1065.15130317	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.758196	-1.057752	0.904034
F	-2.053093	-0.886065	1.423098
F	-0.014173	0.127393	1.155523
F	-0.139122	-2.126439	1.566437
O	-0.786429	-1.269235	-0.536968
H	-1.180267	-2.121484	-0.734657
H	1.946976	-2.482936	0.935252
H	-0.900948	2.968685	0.301474
H	3.061156	0.865911	-0.837489
O	0.134666	2.112389	-1.057834
H	-0.611999	1.778080	-1.607300
O	3.130314	0.329079	0.939767
H	3.151934	-0.645460	0.825971
H	0.281617	1.385818	-0.440856
H	2.244105	0.485263	1.275518
O	-1.465369	3.053490	1.091436
H	-1.118489	2.378601	1.680584
O	2.776025	-2.359177	0.462788
H	2.496788	-2.203693	-0.466717
O	2.836749	0.991574	-1.779898
H	2.051905	1.553930	-1.768501
O	-3.574241	1.465460	0.107798
H	-3.334701	0.658669	0.575532
H	-2.960946	2.131533	0.471066
O	-2.025349	0.861927	-2.145120
H	-2.690834	1.133305	-1.482569
H	-1.682930	0.032795	-1.781287
O	1.781696	-1.580763	-1.963717
H	2.188704	-0.694262	-2.044829
H	0.900789	-1.409610	-1.602375

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	F3	1.421754
B1	F4	1.401471
B1	F2	1.405582
B1	O5	1.456712
O5	H6	0.959436
H7	O18	0.962217
H8	O16	0.974578
H9	O20	0.976875
O10	H14	0.964449
O10	H11	0.985487
O12	H15	0.960463
O12	H13	0.981399
O16	H17	0.960675
O18	H19	0.982918
O20	H21	0.965585
O22	H24	0.975576
O22	H23	0.962843
O25	H26	0.977492
O25	H27	0.968032
O28	H29	0.978835
O28	H30	0.967398

Total SCF energy

	Value	Units
Total Energy	-1010.05045720	Eh
Nuclear Repulsion	1065.43167351	Eh
Electronic Energy	-2075.48213071	Eh
One Electron Energy	-3539.10561507	Eh
Two Electron Energy	1463.62348436	Eh
Potential Energy	-2014.05487127	Eh
Kinetic Energy	1004.00441407	Eh
Virial Ratio	2.00602193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.33626	-7.36004	-1.02378
y	9.13035	-9.63043	-0.50008
z	-11.08379	11.67892	0.59513
μ [Debye]			3.26735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0504572	Eh
Dispersion correction	-0.01316266	Eh
Final Single Point Energy	-1009.95693964	Eh
Nuclear Repulsion	1065.43167351	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.756720	-1.055973	0.904151
F	-2.051235	-0.884623	1.423887
F	-0.013091	0.130054	1.153669
F	-0.136445	-2.123938	1.566734
O	-0.786290	-1.268073	-0.537016
H	-1.180726	-2.120353	-0.734836
H	1.948213	-2.484222	0.933264
H	-0.900782	2.972710	0.300413
H	3.060608	0.863699	-0.836159
O	0.133043	2.115504	-1.056579
H	-0.610838	1.777084	-1.607813
O	3.132431	0.325499	0.940031
H	3.153209	-0.649305	0.826339
H	0.282824	1.389196	-0.440195
H	2.246423	0.482149	1.276510
O	-1.468964	3.055100	1.088380
H	-1.120972	2.381793	1.679814
O	2.777025	-2.362950	0.459405
H	2.496319	-2.202382	-0.469185
O	2.833152	0.991418	-1.777944
H	2.049765	1.555855	-1.763603
O	-3.572855	1.463655	0.105819
H	-3.334986	0.657703	0.576124
H	-2.962635	2.131114	0.472037
O	-2.021975	0.859992	-2.144352
H	-2.692133	1.128397	-1.485221
H	-1.680194	0.030905	-1.780311
O	1.777812	-1.580447	-1.964605
H	2.187730	-0.694588	-2.042606
H	0.898629	-1.407941	-1.599991

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	F3	1.421936
B1	F4	1.401537
B1	F2	1.405438
B1	O5	1.456991
O5	H6	0.959736
H7	O18	0.962382
H8	O16	0.974941
H9	O20	0.977245
O10	H14	0.964306
O10	H11	0.985772
O12	H15	0.960608
O12	H13	0.981632
O16	H17	0.961371
O18	H19	0.983289
O20	H21	0.965655
O22	H24	0.975697
O22	H23	0.962978
O25	H26	0.977551
O25	H27	0.967846
O28	H29	0.979216
O28	H30	0.967297

Total SCF energy

	Value	Units
Total Energy	-1010.05057108	Eh
Nuclear Repulsion	1065.60628877	Eh
Electronic Energy	-2075.65685985	Eh
One Electron Energy	-3539.46577227	Eh
Two Electron Energy	1463.80891242	Eh
Potential Energy	-2014.04870031	Eh
Kinetic Energy	1003.99812923	Eh
Virial Ratio	2.00602834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.32513	-7.34807	-1.02294
y	9.11637	-9.61170	-0.49533
z	-11.07293	11.67896	0.60602
μ [Debye]			3.27391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05057108	Eh
Dispersion correction	-0.01316678	Eh
Final Single Point Energy	-1009.95695659	Eh
Nuclear Repulsion	1065.60628877	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.755605	-1.054602	0.904466
F	-2.049859	-0.883528	1.425485
F	-0.012294	0.131459	1.153128
F	-0.134374	-2.122038	1.567455
O	-0.786159	-1.267735	-0.536609
H	-1.181462	-2.119786	-0.733291
H	1.950446	-2.485728	0.931142
H	-0.902509	2.974199	0.299385
H	3.057750	0.864235	-0.833527
O	0.132356	2.117863	-1.055560
H	-0.609972	1.777235	-1.607781
O	3.134824	0.321354	0.940204
H	3.154513	-0.653615	0.828161
H	0.282339	1.392613	-0.437829
H	2.248818	0.479056	1.276290
O	-1.471635	3.057854	1.086541
H	-1.124949	2.384714	1.678523
O	2.778584	-2.365663	0.455813
H	2.495922	-2.202142	-0.471766
O	2.832586	0.991880	-1.775737
H	2.048766	1.555912	-1.763176
O	-3.574485	1.462349	0.105636
H	-3.332812	0.657093	0.575096
H	-2.963066	2.130944	0.467671
O	-2.020030	0.858281	-2.143650
H	-2.690133	1.126896	-1.484621
H	-1.678700	0.028977	-1.779494
O	1.775441	-1.579596	-1.965597
H	2.185241	-0.693401	-2.041153
H	0.896802	-1.408045	-1.599039

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	F3	1.421649
B1	F4	1.401750
B1	F2	1.405639
B1	O5	1.457071
O5	H6	0.959656
H7	O18	0.962375
H8	O16	0.974945
H9	O20	0.977114
O10	H14	0.964403
O10	H11	0.985914
O12	H15	0.960641
O12	H13	0.981583
O16	H17	0.961120
O18	H19	0.983382
O20	H21	0.965745
O22	H24	0.975665
O22	H23	0.962931
O25	H26	0.977503
O25	H27	0.967916
O28	H29	0.979278
O28	H30	0.967368

Total SCF energy

	Value	Units
Total Energy	-1010.05058546	Eh
Nuclear Repulsion	1065.58904389	Eh
Electronic Energy	-2075.63962935	Eh
One Electron Energy	-3539.41777325	Eh
Two Electron Energy	1463.77814390	Eh
Potential Energy	-2014.05028964	Eh
Kinetic Energy	1003.99970417	Eh
Virial Ratio	2.00602678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.31386	-7.33641	-1.02255
y	9.10620	-9.60082	-0.49462
z	-11.07504	11.68289	0.60784
μ [Debye]			3.27462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05058546	Eh
Dispersion correction	-0.01316844	Eh
Final Single Point Energy	-1009.95696228	Eh
Nuclear Repulsion	1065.58904389	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.753098	-1.052620	0.905409
F	-2.046827	-0.881630	1.428326
F	-0.010143	0.133601	1.151912
F	-0.130293	-2.119161	1.568768
O	-0.785788	-1.267715	-0.535335
H	-1.182679	-2.119339	-0.729898
H	1.952305	-2.490124	0.927224
H	-0.905659	2.977702	0.296943
H	3.055998	0.862914	-0.830362
O	0.131157	2.121329	-1.053549
H	-0.609125	1.778018	-1.606971
O	3.137808	0.316261	0.941935
H	3.158380	-0.658053	0.824377
H	0.281390	1.397368	-0.434179
H	2.251330	0.471385	1.277817
O	-1.477074	3.062265	1.082246
H	-1.130678	2.391349	1.676337
O	2.779810	-2.368212	0.451511
H	2.495861	-2.204353	-0.475614
O	2.830927	0.992282	-1.772247
H	2.047554	1.556960	-1.759195
O	-3.575008	1.459825	0.102852
H	-3.331795	0.656255	0.574362
H	-2.966622	2.131028	0.464979
O	-2.016226	0.855709	-2.143380
H	-2.687556	1.123866	-1.485632
H	-1.674151	0.027034	-1.777905
O	1.772423	-1.577963	-1.965256
H	2.180734	-0.691161	-2.040621
H	0.893394	-1.407779	-1.598681

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	F3	1.421220
B1	F4	1.401942
B1	F2	1.405850
B1	O5	1.457079
O5	H6	0.959500
H7	O18	0.962253
H8	O16	0.974868
H9	O20	0.977006
O10	H14	0.964525
O10	H11	0.985980
O12	H15	0.960585
O12	H13	0.981596
O16	H17	0.960761
O18	H19	0.983381
O20	H21	0.965766
O22	H24	0.975594
O22	H23	0.962912
O25	H26	0.977356
O25	H27	0.968137
O28	H29	0.979191
O28	H30	0.967487

Total SCF energy

	Value	Units
Total Energy	-1010.05064906	Eh
Nuclear Repulsion	1065.68442609	Eh
Electronic Energy	-2075.73507515	Eh
One Electron Energy	-3539.60848546	Eh
Two Electron Energy	1463.87341031	Eh
Potential Energy	-2014.05226399	Eh
Kinetic Energy	1004.00161493	Eh
Virial Ratio	2.00602492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.28788	-7.31410	-1.02622
y	9.08696	-9.58380	-0.49683
z	-11.08156	11.69105	0.60949
μ [Debye]			3.28614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05064906	Eh
Dispersion correction	-0.0131707	Eh
Final Single Point Energy	-1009.95697115	Eh
Nuclear Repulsion	1065.68442609	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.748346	-1.049825	0.907931
F	-2.041134	-0.877948	1.433305
F	-0.005455	0.136768	1.149677
F	-0.123732	-2.115139	1.571817
O	-0.785215	-1.268589	-0.532101
H	-1.185484	-2.119457	-0.722952
H	1.956918	-2.496601	0.920642
H	-0.915576	2.984869	0.290825
H	3.056392	0.859738	-0.827040
O	0.128967	2.126942	-1.048892
H	-0.607911	1.779104	-1.604090
O	3.141898	0.306752	0.942107
H	3.163787	-0.667216	0.821360
H	0.280506	1.404688	-0.427802
H	2.256527	0.459103	1.282278
O	-1.487964	3.071246	1.075357
H	-1.139365	2.405024	1.673431
O	2.782671	-2.374705	0.441925
H	2.494865	-2.208013	-0.483573
O	2.826623	0.992868	-1.767333
H	2.045280	1.560117	-1.749409
O	-3.577023	1.455101	0.098059
H	-3.330208	0.654649	0.573059
H	-2.972500	2.130969	0.457845
O	-2.009814	0.851981	-2.143473
H	-2.683828	1.118919	-1.488080
H	-1.664691	0.025704	-1.774827
O	1.766520	-1.575363	-1.966570
H	2.175179	-0.688681	-2.040370
H	0.888458	-1.405947	-1.596930

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	F3	1.420680
B1	F4	1.402063
B1	F2	1.406009
B1	O5	1.457021
O5	H6	0.959487
H7	O18	0.962235
H8	O16	0.974977
H9	O20	0.977071
O10	H14	0.964556
O10	H11	0.986015
O12	H15	0.960629
O12	H13	0.981668
O16	H17	0.960763
O18	H19	0.983446
O20	H21	0.965707
O22	H24	0.975547
O22	H23	0.962947
O25	H26	0.977287
O25	H27	0.968372
O28	H29	0.979109
O28	H30	0.967641

Total SCF energy

	Value	Units
Total Energy	-1010.05072263	Eh
Nuclear Repulsion	1065.73583455	Eh
Electronic Energy	-2075.78655719	Eh
One Electron Energy	-3539.71497275	Eh
Two Electron Energy	1463.92841556	Eh
Potential Energy	-2014.05349067	Eh
Kinetic Energy	1004.00276803	Eh
Virial Ratio	2.00602384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.24881	-7.27076	-1.02195
y	9.06292	-9.55642	-0.49350
z	-11.08678	11.71068	0.62390
μ [Debye]			3.29176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05072263	Eh
Dispersion correction	-0.01317166	Eh
Final Single Point Energy	-1009.95698367	Eh
Nuclear Repulsion	1065.73583455	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.745989	-1.049275	0.910311
F	-2.038316	-0.876745	1.436634
F	-0.002965	0.137460	1.150023
F	-0.120842	-2.114082	1.574353
O	-0.784582	-1.269287	-0.529392
H	-1.186681	-2.119792	-0.718769
H	1.958417	-2.499819	0.916988
H	-0.919827	2.989100	0.288210
H	3.055865	0.858625	-0.824887
O	0.129356	2.129113	-1.045747
H	-0.607326	1.781217	-1.600914
O	3.145304	0.301587	0.943587
H	3.165399	-0.671882	0.818010
H	0.279834	1.407819	-0.423334
H	2.259363	0.454353	1.282045
O	-1.494576	3.077104	1.071026
H	-1.145378	2.414589	1.673320
O	2.783815	-2.379527	0.437179
H	2.495146	-2.209021	-0.487466
O	2.826842	0.993775	-1.765118
H	2.045192	1.560500	-1.746780
O	-3.578632	1.452957	0.095036
H	-3.330672	0.653558	0.571238
H	-2.976295	2.130624	0.454937
O	-2.005823	0.850916	-2.143127
H	-2.682503	1.116807	-1.489899
H	-1.662366	0.024101	-1.774604
O	1.764911	-1.574143	-1.968331
H	2.172473	-0.686900	-2.041262
H	0.887196	-1.406664	-1.597090

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	F3	1.420523
B1	F4	1.401989
B1	F2	1.406020
B1	O5	1.456928
O5	H6	0.959638
H7	O18	0.962273
H8	O16	0.975132
H9	O20	0.977114
O10	H14	0.964524
O10	H11	0.985871
O12	H15	0.960616
O12	H13	0.981741
O16	H17	0.961053
O18	H19	0.983550
O20	H21	0.965655
O22	H24	0.975485
O22	H23	0.962960
O25	H26	0.977395
O25	H27	0.968192
O28	H29	0.979094
O28	H30	0.967602

Total SCF energy

	Value	Units
Total Energy	-1010.05065511	Eh
Nuclear Repulsion	1065.52017438	Eh
Electronic Energy	-2075.57082948	Eh
One Electron Energy	-3539.28253367	Eh
Two Electron Energy	1463.71170419	Eh
Potential Energy	-2014.05357312	Eh
Kinetic Energy	1004.00291801	Eh
Virial Ratio	2.00602363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.22026	-7.25237	-1.03210
y	9.05981	-9.54810	-0.48829
z	-11.10287	11.72804	0.62517
μ [Debye]			3.30874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05065511	Eh
Dispersion correction	-0.01316584	Eh
Final Single Point Energy	-1009.95698441	Eh
Nuclear Repulsion	1065.52017438	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF6_orca
B	-0.745989	-1.049275	0.910311
F	-2.038316	-0.876745	1.436634
F	-0.002965	0.137460	1.150023
F	-0.120842	-2.114082	1.574353
O	-0.784582	-1.269287	-0.529392
H	-1.186681	-2.119792	-0.718769
H	1.958417	-2.499819	0.916988
H	-0.919827	2.989100	0.288210
H	3.055865	0.858625	-0.824887
O	0.129356	2.129113	-1.045747
H	-0.607326	1.781217	-1.600914
O	3.145304	0.301587	0.943587
H	3.165399	-0.671882	0.818010
H	0.279834	1.407819	-0.423334
H	2.259363	0.454353	1.282045
O	-1.494576	3.077104	1.071026
H	-1.145378	2.414589	1.673320
O	2.783815	-2.379527	0.437179
H	2.495146	-2.209021	-0.487466
O	2.826842	0.993775	-1.765118
H	2.045192	1.560500	-1.746780
O	-3.578632	1.452957	0.095036
H	-3.330672	0.653558	0.571238
H	-2.976295	2.130624	0.454937
O	-2.005823	0.850916	-2.143127
H	-2.682503	1.116807	-1.489899
H	-1.662366	0.024101	-1.774604
O	1.764911	-1.574143	-1.968331
H	2.172473	-0.686900	-2.041262
H	0.887196	-1.406664	-1.597090

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	F3	1.420523
B1	F4	1.401989
B1	F2	1.406020
B1	O5	1.456928
O5	H6	0.959638
H7	O18	0.962273
H8	O16	0.975132
H9	O20	0.977114
O10	H14	0.964524
O10	H11	0.985871
O12	H15	0.960616
O12	H13	0.981741
O16	H17	0.961053
O18	H19	0.983550
O20	H21	0.965655
O22	H24	0.975485
O22	H23	0.962960
O25	H26	0.977395
O25	H27	0.968192
O28	H29	0.979094
O28	H30	0.967602

Total SCF energy

	Value	Units
Total Energy	-1010.05064515	Eh
Nuclear Repulsion	1065.52017438	Eh
Electronic Energy	-2075.57081952	Eh
One Electron Energy	-3539.28209984	Eh
Two Electron Energy	1463.71128031	Eh
Potential Energy	-2014.05294204	Eh
Kinetic Energy	1004.00229689	Eh
Virial Ratio	2.00602424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.22026	-7.25233	-1.03206
y	9.05981	-9.54810	-0.48829
z	-11.10287	11.72805	0.62518
μ [Debye]			3.30866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05064515	Eh
Dispersion correction	-0.01316584	Eh
Final Single Point Energy	-1009.95697445	Eh
Nuclear Repulsion	1065.52017438	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497924
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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 )

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