/9H2O/9Agua-BF3/acidity/gas CONF27

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.886119	-0.922462	0.204319
F	-2.199648	-0.800223	0.752761
F	0.036866	-0.814319	1.287964
F	-0.760090	-2.200088	-0.344238
O	-0.620444	0.121841	-0.754529
H	-1.422235	0.623585	-1.006448
H	-2.244746	0.262823	2.312451
H	2.616201	1.596102	-0.715294
H	1.127169	-2.924578	-1.219857
O	1.513741	-0.388842	-2.813750
H	2.186510	0.156219	-2.360541
O	-1.694450	3.070519	1.165796
H	-0.767704	2.945500	0.906244
H	0.702622	-0.217520	-2.314548
H	-1.822864	2.430849	1.886584
O	3.265034	1.002170	-1.113637
H	3.286712	0.237520	-0.504333
O	-1.929632	0.871833	2.993618
H	-1.026496	0.569715	3.119116
O	2.008252	-2.778661	-1.578363
H	1.884385	-1.993205	-2.156940
O	0.899522	2.044357	0.368624
H	1.182513	1.578069	1.158608
H	0.382958	1.354946	-0.115229
O	-2.858787	1.741188	-0.952191
H	-3.423840	1.108726	-0.503430
H	-2.513981	2.313394	-0.231402
O	2.957718	-1.256849	0.511890
H	2.097216	-1.129219	0.923492
H	2.757185	-1.889504	-0.211451

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	1.428667
B1	F4	1.396111
B1	O5	1.442408
B1	F3	1.427544
O5	H6	0.978815
H7	O18	0.966529
H8	O16	0.965617
H9	O20	0.962354
O10	H14	0.967713
O10	H11	0.977296
O12	H13	0.970492
O12	H15	0.972216
O16	H17	0.977963
O18	H19	0.960562
O20	H21	0.983380
O22	H24	0.988048
O22	H23	0.959991
O25	H27	0.982775
O25	H26	0.959520
O28	H30	0.981676
O28	H29	0.962377

Total SCF energy

	Value	Units
Total Energy	-1010.05069842	Eh
Nuclear Repulsion	1071.05481039	Eh
Electronic Energy	-2081.10550881	Eh
One Electron Energy	-3550.69404964	Eh
Two Electron Energy	1469.58854084	Eh
Potential Energy	-2014.05271290	Eh
Kinetic Energy	1004.00201448	Eh
Virial Ratio	2.00602457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.30991	-9.35235	-1.04244
y	11.13449	-10.99399	0.14051
z	-2.65296	4.10529	1.45233
μ [Debye]			4.55804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05069842	Eh
Dispersion correction	-0.01335324	Eh
Final Single Point Energy	-1009.95422802	Eh
Nuclear Repulsion	1071.05481039	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.885443	-0.922928	0.206842
F	-2.199681	-0.801922	0.753237
F	0.037114	-0.816042	1.291588
F	-0.757942	-2.200302	-0.342712
O	-0.618229	0.122033	-0.751295
H	-1.420023	0.623941	-1.002753
H	-2.244728	0.267588	2.306757
H	2.616480	1.596136	-0.713816
H	1.126751	-2.922534	-1.220368
O	1.512517	-0.386760	-2.816091
H	2.187055	0.155155	-2.361577
O	-1.693897	3.071633	1.166251
H	-0.768752	2.942904	0.902827
H	0.702587	-0.216868	-2.314678
H	-1.824623	2.426773	1.882225
O	3.263683	1.002341	-1.115009
H	3.287740	0.237203	-0.506406
O	-1.936938	0.870598	2.998327
H	-1.031307	0.576479	3.121907
O	2.007094	-2.777095	-1.581135
H	1.881766	-1.992732	-2.160683
O	0.903697	2.044717	0.369054
H	1.182215	1.579800	1.161541
H	0.381275	1.357237	-0.112089
O	-2.858711	1.740814	-0.952769
H	-3.419936	1.105794	-0.502664
H	-2.512716	2.312911	-0.232513
O	2.959025	-1.257234	0.507403
H	2.101284	-1.131619	0.925338
H	2.756247	-1.894102	-0.211466

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	1.428430
B1	F4	1.396406
B1	O5	1.442697
B1	F3	1.428009
O5	H6	0.978783
H7	O18	0.967794
H8	O16	0.965619
H9	O20	0.962450
O10	H14	0.967608
O10	H11	0.977372
O12	H13	0.970493
O12	H15	0.972395
O16	H17	0.977963
O18	H19	0.960180
O20	H21	0.983264
O22	H24	0.988459
O22	H23	0.960081
O25	H27	0.982739
O25	H26	0.959593
O28	H30	0.981576
O28	H29	0.962376

Total SCF energy

	Value	Units
Total Energy	-1010.05063569	Eh
Nuclear Repulsion	1070.78831888	Eh
Electronic Energy	-2080.83895456	Eh
One Electron Energy	-3550.13509076	Eh
Two Electron Energy	1469.29613619	Eh
Potential Energy	-2014.04883957	Eh
Kinetic Energy	1003.99820388	Eh
Virial Ratio	2.00602833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.30643	-9.34437	-1.03794
y	11.13983	-11.00406	0.13577
z	-2.66989	4.12121	1.45132
μ [Debye]			4.54840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05063569	Eh
Dispersion correction	-0.01335095	Eh
Final Single Point Energy	-1009.95423177	Eh
Nuclear Repulsion	1070.78831888	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.884092	-0.922945	0.211421
F	-2.199572	-0.801959	0.753830
F	0.036569	-0.816625	1.298538
F	-0.754816	-2.200389	-0.338500
O	-0.614148	0.122451	-0.746106
H	-1.415782	0.623616	-0.998917
H	-2.246331	0.263625	2.304699
H	2.615883	1.593749	-0.713412
H	1.122847	-2.917968	-1.222373
O	1.511517	-0.384091	-2.818858
H	2.186619	0.156610	-2.363430
O	-1.694125	3.070935	1.162042
H	-0.767772	2.944022	0.902476
H	0.702187	-0.215119	-2.316524
H	-1.826559	2.428405	1.879768
O	3.263296	1.001100	-1.116105
H	3.287938	0.234412	-0.509426
O	-1.947679	0.874245	2.995146
H	-1.043041	0.584351	3.132749
O	2.003208	-2.776525	-1.584874
H	1.880421	-1.991613	-2.164087
O	0.904177	2.046393	0.372222
H	1.185704	1.585021	1.165835
H	0.388082	1.353381	-0.108551
O	-2.857815	1.736909	-0.954175
H	-3.415615	1.100173	-0.502040
H	-2.515052	2.313014	-0.235884
O	2.963230	-1.262253	0.503640
H	2.107520	-1.135337	0.925123
H	2.756866	-1.893612	-0.218975

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	1.428052
B1	F4	1.396778
B1	O5	1.443115
B1	F3	1.428546
O5	H6	0.978620
H7	O18	0.968900
H8	O16	0.965680
H9	O20	0.962522
O10	H14	0.967422
O10	H11	0.977515
O12	H13	0.970367
O12	H15	0.972376
O16	H17	0.977996
O18	H19	0.959866
O20	H21	0.983184
O22	H24	0.988819
O22	H23	0.960179
O25	H27	0.982510
O25	H26	0.959687
O28	H30	0.981516
O28	H29	0.962286

Total SCF energy

	Value	Units
Total Energy	-1010.05061815	Eh
Nuclear Repulsion	1070.61301101	Eh
Electronic Energy	-2080.66362916	Eh
One Electron Energy	-3549.78974210	Eh
Two Electron Energy	1469.12611293	Eh
Potential Energy	-2014.04456487	Eh
Kinetic Energy	1003.99394672	Eh
Virial Ratio	2.00603258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.30729	-9.33500	-1.02772
y	11.14522	-11.00642	0.13880
z	-2.69304	4.15674	1.46370
μ [Debye]			4.55959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05061815	Eh
Dispersion correction	-0.01334521	Eh
Final Single Point Energy	-1009.95425767	Eh
Nuclear Repulsion	1070.61301101	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.878460	-0.923205	0.221302
F	-2.195401	-0.800505	0.758692
F	0.038845	-0.817465	1.311293
F	-0.749359	-2.201262	-0.328316
O	-0.604581	0.121993	-0.735968
H	-1.405863	0.622108	-0.991762
H	-2.250470	0.259451	2.300319
H	2.616273	1.590527	-0.713365
H	1.116199	-2.911077	-1.227859
O	1.509955	-0.378449	-2.824181
H	2.184371	0.163528	-2.369174
O	-1.694127	3.072501	1.154059
H	-0.766761	2.941834	0.899857
H	0.701145	-0.210467	-2.320955
H	-1.834341	2.432920	1.872883
O	3.262103	0.997904	-1.118820
H	3.289008	0.230680	-0.513004
O	-1.968626	0.883140	2.986584
H	-1.067237	0.596853	3.154000
O	1.996137	-2.773723	-1.593170
H	1.874737	-1.989511	-2.173280
O	0.911026	2.047487	0.378481
H	1.190579	1.590526	1.175373
H	0.392125	1.353331	-0.098634
O	-2.854932	1.726979	-0.956680
H	-3.408316	1.089927	-0.499557
H	-2.514222	2.309567	-0.242815
O	2.969402	-1.270046	0.494229
H	2.118465	-1.143301	0.925139
H	2.756140	-1.898131	-0.229472

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	1.427647
B1	F4	1.397203
B1	O5	1.443542
B1	F3	1.428534
O5	H6	0.978570
H7	O18	0.969218
H8	O16	0.965760
H9	O20	0.962605
O10	H14	0.967279
O10	H11	0.977552
O12	H13	0.970412
O12	H15	0.972333
O16	H17	0.977941
O18	H19	0.960464
O20	H21	0.982982
O22	H24	0.989318
O22	H23	0.960208
O25	H27	0.982393
O25	H26	0.959703
O28	H30	0.981690
O28	H29	0.962207

Total SCF energy

	Value	Units
Total Energy	-1010.05061872	Eh
Nuclear Repulsion	1070.48641609	Eh
Electronic Energy	-2080.53703481	Eh
One Electron Energy	-3549.56102083	Eh
Two Electron Energy	1469.02398602	Eh
Potential Energy	-2014.04332971	Eh
Kinetic Energy	1003.99271099	Eh
Virial Ratio	2.00603382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.27017	-9.29758	-1.02741
y	11.14907	-11.01214	0.13693
z	-2.74483	4.23851	1.49368
μ [Debye]			4.62118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05061872	Eh
Dispersion correction	-0.01333707	Eh
Final Single Point Energy	-1009.95427944	Eh
Nuclear Repulsion	1070.48641609	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.872056	-0.924031	0.230749
F	-2.189901	-0.801342	0.766169
F	0.042924	-0.818035	1.321706
F	-0.743486	-2.202450	-0.318539
O	-0.597489	0.120818	-0.726914
H	-1.399462	0.618362	-0.985644
H	-2.254075	0.265069	2.291056
H	2.615979	1.587113	-0.711347
H	1.109311	-2.903818	-1.233764
O	1.507314	-0.371538	-2.830401
H	2.184809	0.164766	-2.372927
O	-1.695161	3.074116	1.148180
H	-0.766775	2.941672	0.898564
H	0.701339	-0.205814	-2.321928
H	-1.841358	2.434771	1.866098
O	3.261236	0.996612	-1.120845
H	3.288995	0.225891	-0.519395
O	-1.988706	0.888817	2.983622
H	-1.088611	0.608575	3.168946
O	1.988863	-2.771048	-1.601838
H	1.870523	-1.984866	-2.179868
O	0.914090	2.048059	0.385443
H	1.195989	1.595208	1.183774
H	0.398498	1.349969	-0.089826
O	-2.851134	1.718256	-0.959137
H	-3.401262	1.080994	-0.498440
H	-2.511825	2.305340	-0.248304
O	2.974175	-1.277184	0.486414
H	2.126573	-1.149311	0.923292
H	2.754646	-1.900722	-0.239753

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	1.427740
B1	F4	1.397356
B1	O5	1.443681
B1	F3	1.427799
O5	H6	0.978597
H7	O18	0.969087
H8	O16	0.965783
H9	O20	0.962662
O10	H14	0.967267
O10	H11	0.977703
O12	H13	0.970438
O12	H15	0.972390
O16	H17	0.978020
O18	H19	0.960756
O20	H21	0.982957
O22	H24	0.989467
O22	H23	0.960142
O25	H27	0.982386
O25	H26	0.959680
O28	H30	0.981993
O28	H29	0.962103

Total SCF energy

	Value	Units
Total Energy	-1010.05062109	Eh
Nuclear Repulsion	1070.34005919	Eh
Electronic Energy	-2080.39068028	Eh
One Electron Energy	-3549.25222181	Eh
Two Electron Energy	1468.86154152	Eh
Potential Energy	-2014.04431802	Eh
Kinetic Energy	1003.99369693	Eh
Virial Ratio	2.00603283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.23494	-9.25032	-1.01538
y	11.15996	-11.02146	0.13850
z	-2.80991	4.31501	1.50510
μ [Debye]			4.62824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05062109	Eh
Dispersion correction	-0.01333519	Eh
Final Single Point Energy	-1009.95430223	Eh
Nuclear Repulsion	1070.34005919	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.864765	-0.925813	0.240309
F	-2.183418	-0.803534	0.775887
F	0.048940	-0.818394	1.330340
F	-0.736973	-2.204534	-0.308216
O	-0.591211	0.118006	-0.718453
H	-1.394258	0.611976	-0.981260
H	-2.258219	0.272016	2.282429
H	2.616713	1.584815	-0.709374
H	1.102873	-2.898550	-1.240607
O	1.504645	-0.364711	-2.834650
H	2.184287	0.168866	-2.377085
O	-1.696572	3.075423	1.141596
H	-0.766569	2.943305	0.897963
H	0.701129	-0.199720	-2.321978
H	-1.845992	2.439157	1.861513
O	3.260556	0.995237	-1.122364
H	3.289718	0.222840	-0.523135
O	-2.006068	0.895578	2.979582
H	-1.108744	0.618945	3.179740
O	1.981882	-2.767218	-1.610440
H	1.864144	-1.980686	-2.188036
O	0.916452	2.047509	0.393125
H	1.200283	1.597213	1.192085
H	0.403524	1.347113	-0.081335
O	-2.844903	1.708446	-0.961848
H	-3.395732	1.073326	-0.499222
H	-2.508924	2.300264	-0.253273
O	2.976991	-1.282650	0.478281
H	2.132354	-1.154672	0.920731
H	2.751978	-1.905163	-0.247211

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	1.428510
B1	F3	1.426381
B1	F4	1.397261
B1	O5	1.443473
O5	H6	0.978753
H7	O18	0.968727
H8	O16	0.965762
H9	O20	0.962643
O10	H14	0.967312
O10	H11	0.977744
O12	H13	0.970421
O12	H15	0.972338
O16	H17	0.978020
O18	H19	0.960093
O20	H21	0.982910
O22	H24	0.989324
O22	H23	0.960033
O25	H27	0.982450
O25	H26	0.959590
O28	H30	0.982085
O28	H29	0.962056

Total SCF energy

	Value	Units
Total Energy	-1010.05066068	Eh
Nuclear Repulsion	1070.42532464	Eh
Electronic Energy	-2080.47598532	Eh
One Electron Energy	-3549.42956350	Eh
Two Electron Energy	1468.95357818	Eh
Potential Energy	-2014.05017361	Eh
Kinetic Energy	1003.99951292	Eh
Virial Ratio	2.00602704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.18454	-9.19412	-1.00958
y	11.17952	-11.03515	0.14437
z	-2.87866	4.39324	1.51459
μ [Debye]			4.64117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05066068	Eh
Dispersion correction	-0.01333543	Eh
Final Single Point Energy	-1009.95431698	Eh
Nuclear Repulsion	1070.42532464	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.853619	-0.930219	0.254614
F	-2.173643	-0.808328	0.791866
F	0.058891	-0.820372	1.342348
F	-0.727897	-2.209634	-0.292402
O	-0.582763	0.111952	-0.705804
H	-1.387104	0.601390	-0.974375
H	-2.262832	0.279440	2.272457
H	2.618780	1.582189	-0.705239
H	1.092684	-2.890835	-1.251685
O	1.499414	-0.353485	-2.839114
H	2.182870	0.174829	-2.380956
O	-1.698086	3.080592	1.131490
H	-0.767016	2.944098	0.894560
H	0.700152	-0.190950	-2.318829
H	-1.853754	2.447555	1.852990
O	3.261214	0.994271	-1.122478
H	3.289473	0.217811	-0.528253
O	-2.027009	0.909131	2.969608
H	-1.135556	0.634084	3.193961
O	1.970878	-2.762715	-1.624595
H	1.856240	-1.972208	-2.197577
O	0.922050	2.045045	0.405200
H	1.203689	1.595039	1.204906
H	0.405463	1.347223	-0.068250
O	-2.834384	1.693758	-0.966649
H	-3.389428	1.064185	-0.501483
H	-2.499680	2.290305	-0.261191
O	2.979730	-1.291051	0.467950
H	2.137250	-1.162178	0.913888
H	2.748365	-1.906313	-0.261941

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	1.430371
B1	F3	1.424046
B1	F4	1.397117
B1	O5	1.442874
O5	H6	0.979104
H7	O18	0.968578
H8	O16	0.965638
H9	O20	0.962653
O10	H14	0.967437
O10	H11	0.977822
O12	H13	0.970391
O12	H15	0.972384
O16	H17	0.978157
O18	H19	0.959517
O20	H21	0.983032
O22	H24	0.988925
O22	H23	0.959873
O25	H27	0.982632
O25	H26	0.959591
O28	H30	0.982251
O28	H29	0.961895

Total SCF energy

	Value	Units
Total Energy	-1010.05072177	Eh
Nuclear Repulsion	1070.56586704	Eh
Electronic Energy	-2080.61658881	Eh
One Electron Energy	-3549.70262533	Eh
Two Electron Energy	1469.08603652	Eh
Potential Energy	-2014.05491121	Eh
Kinetic Energy	1004.00418944	Eh
Virial Ratio	2.00602242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.09650	-9.11395	-1.01745
y	11.22011	-11.06816	0.15195
z	-2.98452	4.51520	1.53068
μ [Debye]			4.68772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05072177	Eh
Dispersion correction	-0.01334105	Eh
Final Single Point Energy	-1009.95432251	Eh
Nuclear Repulsion	1070.56586704	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.853333	-0.932611	0.256581
F	-2.173565	-0.810372	0.794506
F	0.059481	-0.822547	1.344141
F	-0.728306	-2.212421	-0.289881
O	-0.583216	0.109349	-0.704060
H	-1.387321	0.599001	-0.972814
H	-2.260310	0.279184	2.271682
H	2.620101	1.583416	-0.703090
H	1.093914	-2.892303	-1.254038
O	1.497742	-0.350713	-2.836875
H	2.180844	0.178598	-2.379673
O	-1.698124	3.082012	1.128850
H	-0.766334	2.945979	0.894721
H	0.698722	-0.189665	-2.315863
H	-1.855116	2.448526	1.849870
O	3.261940	0.995509	-1.121249
H	3.290824	0.219201	-0.526938
O	-2.026591	0.912602	2.966927
H	-1.135395	0.638910	3.194411
O	1.970962	-2.761214	-1.628608
H	1.852726	-1.971097	-2.201208
O	0.921202	2.043689	0.407030
H	1.202738	1.593537	1.206855
H	0.407409	1.344506	-0.067266
O	-2.831706	1.691995	-0.968252
H	-3.390145	1.064900	-0.503608
H	-2.497838	2.289539	-0.263133
O	2.978719	-1.290159	0.464480
H	2.137012	-1.163192	0.913023
H	2.747382	-1.909515	-0.261511

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	1.430845
B1	F3	1.424124
B1	F4	1.397199
B1	O5	1.442732
O5	H6	0.979067
H7	O18	0.969128
H8	O16	0.965634
H9	O20	0.962653
O10	H14	0.967379
O10	H11	0.977667
O12	H13	0.970337
O12	H15	0.972533
O16	H17	0.978107
O18	H19	0.959628
O20	H21	0.982922
O22	H24	0.988836
O22	H23	0.960010
O25	H27	0.982710
O25	H26	0.959686
O28	H30	0.981927
O28	H29	0.962176

Total SCF energy

	Value	Units
Total Energy	-1010.05072363	Eh
Nuclear Repulsion	1070.60137779	Eh
Electronic Energy	-2080.65210142	Eh
One Electron Energy	-3549.79045859	Eh
Two Electron Energy	1469.13835717	Eh
Potential Energy	-2014.05380130	Eh
Kinetic Energy	1004.00307768	Eh
Virial Ratio	2.00602353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.09537	-9.11133	-1.01596
y	11.23573	-11.08704	0.14869
z	-2.99589	4.53328	1.53739
μ [Debye]			4.69914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05072363	Eh
Dispersion correction	-0.01334126	Eh
Final Single Point Energy	-1009.95432479	Eh
Nuclear Repulsion	1070.60137779	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF27_orca
B	-0.853333	-0.932611	0.256581
F	-2.173565	-0.810372	0.794506
F	0.059481	-0.822547	1.344141
F	-0.728306	-2.212421	-0.289881
O	-0.583216	0.109349	-0.704060
H	-1.387321	0.599001	-0.972814
H	-2.260310	0.279184	2.271682
H	2.620101	1.583416	-0.703090
H	1.093914	-2.892303	-1.254038
O	1.497742	-0.350713	-2.836875
H	2.180844	0.178598	-2.379673
O	-1.698124	3.082012	1.128850
H	-0.766334	2.945979	0.894721
H	0.698722	-0.189665	-2.315863
H	-1.855116	2.448526	1.849870
O	3.261940	0.995509	-1.121249
H	3.290824	0.219201	-0.526938
O	-2.026591	0.912602	2.966927
H	-1.135395	0.638910	3.194411
O	1.970962	-2.761214	-1.628608
H	1.852726	-1.971097	-2.201208
O	0.921202	2.043689	0.407030
H	1.202738	1.593537	1.206855
H	0.407409	1.344506	-0.067266
O	-2.831706	1.691995	-0.968252
H	-3.390145	1.064900	-0.503608
H	-2.497838	2.289539	-0.263133
O	2.978719	-1.290159	0.464480
H	2.137012	-1.163192	0.913023
H	2.747382	-1.909515	-0.261511

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	1.430845
B1	F3	1.424124
B1	F4	1.397199
B1	O5	1.442732
O5	H6	0.979067
H7	O18	0.969128
H8	O16	0.965634
H9	O20	0.962653
O10	H14	0.967379
O10	H11	0.977667
O12	H13	0.970337
O12	H15	0.972533
O16	H17	0.978107
O18	H19	0.959628
O20	H21	0.982922
O22	H24	0.988836
O22	H23	0.960010
O25	H27	0.982710
O25	H26	0.959686
O28	H30	0.981927
O28	H29	0.962176

Total SCF energy

	Value	Units
Total Energy	-1010.05072629	Eh
Nuclear Repulsion	1070.60137779	Eh
Electronic Energy	-2080.65210408	Eh
One Electron Energy	-3549.79037242	Eh
Two Electron Energy	1469.13826834	Eh
Potential Energy	-2014.05395075	Eh
Kinetic Energy	1004.00322446	Eh
Virial Ratio	2.00602339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.09537	-9.11133	-1.01596
y	11.23573	-11.08697	0.14876
z	-2.99589	4.53321	1.53732
μ [Debye]			4.69901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05072629	Eh
Dispersion correction	-0.01334126	Eh
Final Single Point Energy	-1009.95432745	Eh
Nuclear Repulsion	1070.60137779	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497892
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 )

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