/15H2O/14H2OBF3OH/water CONF34

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.239819	-0.055945	-1.856505
F	1.219861	-0.808585	-2.526462
F	0.391380	1.295904	-2.275207
F	-1.033822	-0.491287	-2.285441
O	0.327106	-0.192477	-0.428520
H	-3.374094	-0.456540	1.866674
H	2.794947	-2.541085	1.202061
O	2.819494	0.457057	0.475463
H	2.545241	1.293545	0.919425
O	1.835909	2.700649	1.627829
H	1.061321	2.288333	2.029443
H	3.245171	0.721059	-0.364946
H	1.475137	3.129064	0.819400
O	-2.782950	-0.456336	2.660517
H	-2.305039	-1.290319	2.595463
O	3.112266	-1.911597	1.878040
H	3.110699	-1.053481	1.413340
O	3.765021	1.201623	-2.036202
H	3.433957	0.430816	-2.510350
H	3.107690	1.881032	-2.218638
O	0.688014	3.748650	-0.632215
H	-0.238272	3.667451	-0.328000
H	0.789615	2.998697	-1.231726
O	1.950720	-3.537145	-0.113997
H	2.077460	-2.953870	-0.869834
H	1.065631	-3.288020	0.222803
O	0.747587	-1.640869	3.237010
H	1.629663	-1.726662	2.807644
H	0.518584	-0.712870	3.123745
O	-1.863333	3.138413	0.277672
H	-1.529608	2.450169	0.909445
H	-2.342686	3.777325	0.810129
O	-3.339546	1.392086	-1.289176
H	-2.852348	2.050588	-0.755177
H	-2.648361	0.855884	-1.693772
O	-0.839037	1.192548	1.769711
H	-0.479028	0.691660	1.014452
H	-1.549702	0.616878	2.141602
O	-2.804870	-2.658635	-0.575106
H	-2.440759	-2.182030	-1.329434
H	-2.062400	-2.678571	0.058652
O	-4.284484	-0.547998	0.440572
H	-3.981666	0.183791	-0.137257
H	-3.836873	-1.336230	0.071130
O	-0.417635	-2.490881	0.870241
H	-0.144615	-2.283513	1.790419
H	1.244545	-0.024438	-0.105402
H	-0.202489	-1.662280	0.386211

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	O5	1.437150
B1	F4	1.412682
B1	F2	1.405629
B1	F3	1.423298
O5	H47	0.987085
H6	O14	0.989767
H7	O16	0.976675
O8	H12	0.978358
O8	H9	0.985915
O10	H13	0.983490
O10	H11	0.965031
O14	H15	0.963410
O16	H17	0.975865
O18	H19	0.963620
O18	H20	0.962789
O21	H23	0.965487
O21	H22	0.978338
O24	H25	0.963100
O24	H26	0.979224
O27	H28	0.984771
O27	H29	0.962525
O30	H31	0.992063
O30	H32	0.959947
O33	H34	0.977825
O33	H35	0.963819
O36	H37	0.975147
O36	H38	0.987291
O39	H41	0.976375
O39	H40	0.963712
O42	H44	0.978853
O42	H43	0.980357
O45	H46	0.981972
O45	H48	0.983439

Solvation input


CPCM Dielectric	-0.14982192Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89694567	Eh
Nuclear Repulsion	2099.46753048	Eh
Electronic Energy	-3567.36447616	Eh
One Electron Energy	-6237.52453260	Eh
Two Electron Energy	2670.16005645	Eh
Potential Energy	-2926.63880100	Eh
Kinetic Energy	1458.74185532	Eh
Virial Ratio	2.00627602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09895	2.53435	0.43540
y	2.11889	-0.04895	2.06994
z	20.75434	-21.36041	-0.60606
μ [Debye]			5.59285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89694567	Eh
Dispersion correction	-0.0239711	Eh
Final Single Point Energy	-1467.75294961	Eh
CPCM Dielectric	-0.14982192	Eh
Nuclear Repulsion	2099.46753048	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.238522	-0.052060	-1.861080
F	1.213672	-0.811631	-2.532624
F	0.394952	1.299602	-2.275293
F	-1.037680	-0.483060	-2.288647
O	0.328616	-0.192345	-0.433222
H	-3.369419	-0.452858	1.868441
H	2.794545	-2.539038	1.205518
O	2.818391	0.456409	0.476186
H	2.543330	1.293422	0.919150
O	1.834549	2.699351	1.629410
H	1.057968	2.286751	2.027274
H	3.242774	0.720628	-0.364930
H	1.475884	3.129052	0.820820
O	-2.780216	-0.454136	2.663844
H	-2.306585	-1.290066	2.600994
O	3.110833	-1.909033	1.881652
H	3.108512	-1.051797	1.415356
O	3.766289	1.197348	-2.035221
H	3.430399	0.431318	-2.513018
H	3.112059	1.881019	-2.214549
O	0.688996	3.750423	-0.631908
H	-0.237263	3.667646	-0.328632
H	0.792300	2.999728	-1.229651
O	1.953779	-3.538883	-0.112543
H	2.082362	-2.953702	-0.865963
H	1.068407	-3.289879	0.223370
O	0.742726	-1.639207	3.235904
H	1.625748	-1.725519	2.808536
H	0.512291	-0.711732	3.119009
O	-1.862136	3.137921	0.276490
H	-1.526241	2.452051	0.909331
H	-2.346099	3.775552	0.810492
O	-3.338971	1.390705	-1.288561
H	-2.851979	2.050143	-0.755073
H	-2.648889	0.853825	-1.693762
O	-0.836187	1.189708	1.769237
H	-0.478813	0.689054	1.012946
H	-1.546257	0.613690	2.142103
O	-2.806469	-2.659304	-0.573956
H	-2.443299	-2.185792	-1.329910
H	-2.062773	-2.678309	0.057230
O	-4.282720	-0.548179	0.444350
H	-3.981371	0.182656	-0.135311
H	-3.837187	-1.337741	0.074472
O	-0.417735	-2.489626	0.866651
H	-0.142622	-2.285764	1.786669
H	1.243757	-0.022921	-0.107248
H	-0.197514	-1.663861	0.381365

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	O5	1.437559
B1	F4	1.413247
B1	F2	1.406711
B1	F3	1.422334
O5	H47	0.986127
H6	O14	0.989862
H7	O16	0.976781
O8	H12	0.978462
O8	H9	0.986137
O10	H13	0.983413
O10	H11	0.965201
O14	H15	0.962837
O16	H17	0.975854
O18	H19	0.963283
O18	H20	0.963110
O21	H23	0.965148
O21	H22	0.978153
O24	H25	0.962607
O24	H26	0.979145
O27	H28	0.984795
O27	H29	0.962795
O30	H31	0.991832
O30	H32	0.962264
O33	H34	0.978074
O33	H35	0.963660
O36	H37	0.974857
O36	H38	0.987434
O39	H41	0.975623
O39	H40	0.963106
O42	H44	0.979141
O42	H43	0.980274
O45	H46	0.981672
O45	H48	0.982796

Solvation input


CPCM Dielectric	-0.14991928Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89701223	Eh
Nuclear Repulsion	2099.33066811	Eh
Electronic Energy	-3567.22768034	Eh
One Electron Energy	-6237.24910312	Eh
Two Electron Energy	2670.02142278	Eh
Potential Energy	-2926.63904437	Eh
Kinetic Energy	1458.74203213	Eh
Virial Ratio	2.00627594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08639	2.51731	0.43092
y	2.08956	-0.01757	2.07199
z	20.78208	-21.39477	-0.61269
μ [Debye]			5.60016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89701223	Eh
Dispersion correction	-0.02397017	Eh
Final Single Point Energy	-1467.75303608	Eh
CPCM Dielectric	-0.14991928	Eh
Nuclear Repulsion	2099.33066811	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.236021	-0.046313	-1.869955
F	1.205006	-0.813039	-2.545198
F	0.397311	1.304570	-2.279050
F	-1.042905	-0.472239	-2.296379
O	0.329392	-0.192263	-0.442455
H	-3.366555	-0.453220	1.875268
H	2.794837	-2.535705	1.213028
O	2.815795	0.454941	0.477045
H	2.541179	1.292715	0.919326
O	1.832606	2.696369	1.631804
H	1.053745	2.283363	2.025452
H	3.240704	0.718868	-0.364116
H	1.475663	3.129029	0.824282
O	-2.775010	-0.449649	2.669054
H	-2.305543	-1.287954	2.611849
O	3.107913	-1.904222	1.889201
H	3.104594	-1.048371	1.420056
O	3.767652	1.192688	-2.032722
H	3.427914	0.429618	-2.512389
H	3.115958	1.879189	-2.211374
O	0.692361	3.753504	-0.630863
H	-0.234023	3.670122	-0.328617
H	0.796156	3.002875	-1.228196
O	1.962702	-3.541406	-0.108751
H	2.092126	-2.955904	-0.861346
H	1.075475	-3.295229	0.223432
O	0.733045	-1.637059	3.232450
H	1.618004	-1.721056	2.808832
H	0.499243	-0.710513	3.112829
O	-1.859370	3.138056	0.274557
H	-1.526673	2.450509	0.906462
H	-2.347497	3.772452	0.811413
O	-3.338892	1.389829	-1.286770
H	-2.850847	2.049519	-0.754238
H	-2.651138	0.851402	-1.693619
O	-0.830263	1.185545	1.768541
H	-0.476790	0.684696	1.010863
H	-1.540494	0.610066	2.142842
O	-2.809146	-2.661653	-0.572312
H	-2.449063	-2.189821	-1.330266
H	-2.063027	-2.678583	0.055348
O	-4.279239	-0.548537	0.450661
H	-3.977389	0.182145	-0.128697
H	-3.834791	-1.338955	0.080629
O	-0.414140	-2.489588	0.858333
H	-0.145161	-2.285027	1.779566
H	1.241432	-0.019491	-0.112196
H	-0.195609	-1.664707	0.372016

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	O5	1.437976
B1	F4	1.413825
B1	F2	1.408103
B1	F3	1.420654
O5	H47	0.985260
H6	O14	0.989967
H7	O16	0.976728
O8	H12	0.978651
O8	H9	0.986353
O10	H13	0.983206
O10	H11	0.965483
O14	H15	0.962511
O16	H17	0.976007
O18	H19	0.963212
O18	H20	0.963278
O21	H23	0.964896
O21	H22	0.978004
O24	H25	0.962269
O24	H26	0.978836
O27	H28	0.984713
O27	H29	0.963047
O30	H31	0.991318
O30	H32	0.963816
O33	H34	0.978248
O33	H35	0.963553
O36	H37	0.974612
O36	H38	0.987778
O39	H41	0.975160
O39	H40	0.962694
O42	H44	0.979397
O42	H43	0.980135
O45	H46	0.981257
O45	H48	0.982186

Solvation input


CPCM Dielectric	-0.15012918Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89698080	Eh
Nuclear Repulsion	2098.93307984	Eh
Electronic Energy	-3566.83006063	Eh
One Electron Energy	-6236.45512689	Eh
Two Electron Energy	2669.62506626	Eh
Potential Energy	-2926.63903185	Eh
Kinetic Energy	1458.74205106	Eh
Virial Ratio	2.00627591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07528	2.48222	0.40694
y	2.03980	0.03112	2.07092
z	20.86000	-21.46679	-0.60680
μ [Debye]			5.58185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.8969808	Eh
Dispersion correction	-0.02396284	Eh
Final Single Point Energy	-1467.75308226	Eh
CPCM Dielectric	-0.15012918	Eh
Nuclear Repulsion	2098.93307984	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.231940	-0.039999	-1.881906
F	1.193863	-0.812901	-2.562472
F	0.398802	1.309602	-2.286988
F	-1.050351	-0.459395	-2.305963
O	0.328936	-0.191665	-0.455066
H	-3.357346	-0.447460	1.882420
H	2.795404	-2.531763	1.223528
O	2.811858	0.453268	0.478491
H	2.537917	1.291442	0.920817
O	1.829579	2.693048	1.635705
H	1.047963	2.278418	2.022867
H	3.238762	0.716767	-0.361975
H	1.476696	3.127813	0.827705
O	-2.768585	-0.446619	2.678347
H	-2.303551	-1.287520	2.623309
O	3.102699	-1.897797	1.899897
H	3.099261	-1.043506	1.427345
O	3.768688	1.186077	-2.029180
H	3.423597	0.426675	-2.511171
H	3.121460	1.877143	-2.206866
O	0.696086	3.758539	-0.628678
H	-0.230652	3.673192	-0.328318
H	0.802126	3.008645	-1.226476
O	1.973752	-3.545277	-0.102976
H	2.108247	-2.959472	-0.854473
H	1.084948	-3.298100	0.223550
O	0.718456	-1.632009	3.228465
H	1.605599	-1.716613	2.809630
H	0.483171	-0.706504	3.103212
O	-1.857724	3.135940	0.272894
H	-1.519651	2.452663	0.905513
H	-2.347550	3.767786	0.811399
O	-3.339331	1.387438	-1.283877
H	-2.850271	2.047696	-0.753116
H	-2.653303	0.848338	-1.692739
O	-0.823430	1.179455	1.768760
H	-0.475522	0.679474	1.008072
H	-1.534609	0.605425	2.144688
O	-2.813519	-2.663803	-0.570444
H	-2.456592	-2.194726	-1.331593
H	-2.063871	-2.680283	0.053068
O	-4.273258	-0.549424	0.461172
H	-3.975967	0.180526	-0.121316
H	-3.831625	-1.340386	0.088820
O	-0.412266	-2.490092	0.846878
H	-0.145606	-2.284940	1.768372
H	1.238777	-0.015624	-0.121557
H	-0.190693	-1.667927	0.357769

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	O5	1.438153
B1	F4	1.414209
B1	F2	1.409200
B1	F3	1.418928
O5	H47	0.984901
H6	O14	0.990020
H7	O16	0.976636
O8	H12	0.978806
O8	H9	0.986525
O10	H13	0.983062
O10	H11	0.965783
O14	H15	0.962497
O16	H17	0.976284
O18	H19	0.963377
O18	H20	0.963353
O21	H23	0.964856
O21	H22	0.977928
O24	H25	0.962291
O24	H26	0.978615
O27	H28	0.984684
O27	H29	0.963123
O30	H31	0.990640
O30	H32	0.963922
O33	H34	0.978176
O33	H35	0.963551
O36	H37	0.974509
O36	H38	0.988235
O39	H41	0.975198
O39	H40	0.962693
O42	H44	0.979442
O42	H43	0.980052
O45	H46	0.980992
O45	H48	0.981976

Solvation input


CPCM Dielectric	-0.15044279Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89692871	Eh
Nuclear Repulsion	2098.35472819	Eh
Electronic Energy	-3566.25165690	Eh
One Electron Energy	-6235.29146300	Eh
Two Electron Energy	2669.03980609	Eh
Potential Energy	-2926.63831518	Eh
Kinetic Energy	1458.74138647	Eh
Virial Ratio	2.00627633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02478	2.43899	0.41421
y	1.98697	0.09154	2.07851
z	20.95282	-21.57116	-0.61834
μ [Debye]			5.61164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89692871	Eh
Dispersion correction	-0.02395249	Eh
Final Single Point Energy	-1467.75312312	Eh
CPCM Dielectric	-0.15044279	Eh
Nuclear Repulsion	2098.35472819	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.214990	-0.017508	-1.928319
F	1.146515	-0.813889	-2.631797
F	0.407086	1.328031	-2.318044
F	-1.082648	-0.406819	-2.339637
O	0.326387	-0.191608	-0.504601
H	-3.329280	-0.437630	1.913245
H	2.800641	-2.519591	1.268677
O	2.795251	0.446678	0.482975
H	2.523892	1.286093	0.925530
O	1.815004	2.678287	1.652493
H	1.021495	2.255859	2.009962
H	3.232756	0.707743	-0.353354
H	1.481557	3.128099	0.844546
O	-2.740619	-0.431728	2.709491
H	-2.297882	-1.286853	2.675957
O	3.081982	-1.871591	1.943204
H	3.077420	-1.025086	1.454572
O	3.771955	1.157551	-2.016162
H	3.399804	0.415903	-2.508034
H	3.148352	1.872919	-2.187803
O	0.712640	3.778503	-0.619313
H	-0.215830	3.686260	-0.327637
H	0.827759	3.032703	-1.220426
O	2.019463	-3.558353	-0.077905
H	2.176844	-2.972876	-0.825871
H	1.120946	-3.310157	0.219755
O	0.661295	-1.612036	3.211418
H	1.559515	-1.694600	2.815881
H	0.417130	-0.691665	3.062784
O	-1.848100	3.129541	0.268217
H	-1.502011	2.452283	0.898959
H	-2.347982	3.748437	0.812542
O	-3.341350	1.379406	-1.272248
H	-2.844732	2.040541	-0.749977
H	-2.663337	0.836340	-1.689692
O	-0.793330	1.158534	1.767691
H	-0.471404	0.661735	0.993533
H	-1.505195	0.590356	2.155202
O	-2.829376	-2.670436	-0.560706
H	-2.490708	-2.214611	-1.339016
H	-2.061300	-2.683169	0.041703
O	-4.250281	-0.550143	0.500911
H	-3.964399	0.176332	-0.091074
H	-3.819101	-1.344121	0.122062
O	-0.402193	-2.494767	0.800159
H	-0.152676	-2.282378	1.724330
H	1.229945	-0.005036	-0.162014
H	-0.173371	-1.679922	0.303010

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	O5	1.438643
B1	F4	1.415842
B1	F2	1.413097
B1	F3	1.413952
O5	H47	0.984171
H6	O14	0.990234
H7	O16	0.976751
O8	H12	0.979291
O8	H9	0.986969
O10	H13	0.983004
O10	H11	0.967412
O14	H15	0.963524
O16	H17	0.977421
O18	H19	0.964612
O18	H20	0.964413
O21	H23	0.964783
O21	H22	0.977569
O24	H25	0.962811
O24	H26	0.978537
O27	H28	0.984919
O27	H29	0.963738
O30	H31	0.988075
O30	H32	0.963952
O33	H34	0.978006
O33	H35	0.963785
O36	H37	0.974559
O36	H38	0.989820
O39	H41	0.976217
O39	H40	0.963452
O42	H44	0.979716
O42	H43	0.979766
O45	H46	0.980541
O45	H48	0.981575

Solvation input


CPCM Dielectric	-0.15134530Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89672743	Eh
Nuclear Repulsion	2096.27757293	Eh
Electronic Energy	-3564.17430036	Eh
One Electron Energy	-6231.16173903	Eh
Two Electron Energy	2666.98743867	Eh
Potential Energy	-2926.60584426	Eh
Kinetic Energy	1458.70911684	Eh
Virial Ratio	2.00629845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83309	2.25105	0.41796
y	1.77145	0.30834	2.07979
z	21.31504	-21.97047	-0.65543
μ [Debye]			5.64361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89672743	Eh
Dispersion correction	-0.02391111	Eh
Final Single Point Energy	-1467.7531018	Eh
CPCM Dielectric	-0.1513453	Eh
Nuclear Repulsion	2096.27757293	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.220521	-0.027528	-1.912865
F	1.162897	-0.813002	-2.608385
F	0.403693	1.319767	-2.310194
F	-1.071659	-0.426877	-2.327345
O	0.325841	-0.192116	-0.488296
H	-3.339600	-0.442635	1.903398
H	2.798868	-2.524661	1.255453
O	2.799565	0.448494	0.480144
H	2.527316	1.286821	0.923556
O	1.817902	2.682542	1.647318
H	1.028700	2.261935	2.013508
H	3.235850	0.710506	-0.356160
H	1.479128	3.129071	0.840003
O	-2.750158	-0.437652	2.699045
H	-2.298998	-1.287120	2.658502
O	3.088406	-1.880318	1.929357
H	3.083751	-1.031342	1.446213
O	3.770239	1.167661	-2.020932
H	3.407073	0.419067	-2.506924
H	3.139720	1.874844	-2.195431
O	0.707858	3.772217	-0.622060
H	-0.219875	3.681939	-0.327348
H	0.820135	3.026406	-1.223726
O	2.005605	-3.553253	-0.084722
H	2.157238	-2.969096	-0.834570
H	1.110047	-3.304440	0.220622
O	0.679542	-1.618513	3.215391
H	1.574546	-1.701617	2.813564
H	0.440257	-0.696098	3.075987
O	-1.850769	3.131241	0.270841
H	-1.508417	2.450599	0.901471
H	-2.345778	3.755622	0.811863
O	-3.341944	1.382155	-1.275512
H	-2.847337	2.042282	-0.750160
H	-2.660489	0.841335	-1.690154
O	-0.803391	1.166132	1.767848
H	-0.472200	0.667817	0.999039
H	-1.515064	0.596749	2.152138
O	-2.822915	-2.667169	-0.563498
H	-2.481322	-2.205582	-1.336578
H	-2.059601	-2.680223	0.044517
O	-4.257644	-0.549341	0.487893
H	-3.966973	0.178571	-0.100089
H	-3.821882	-1.341841	0.111731
O	-0.404461	-2.494567	0.813394
H	-0.152572	-2.282053	1.737235
H	1.232865	-0.010218	-0.150771
H	-0.181054	-1.674952	0.320981

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	O5	1.437908
B1	F4	1.414568
B1	F2	1.410245
B1	F3	1.416554
O5	H47	0.984735
H6	O14	0.990213
H7	O16	0.976297
O8	H12	0.978979
O8	H9	0.986674
O10	H13	0.982809
O10	H11	0.966357
O14	H15	0.962697
O16	H17	0.976837
O18	H19	0.963572
O18	H20	0.963386
O21	H23	0.964802
O21	H22	0.977596
O24	H25	0.962551
O24	H26	0.978349
O27	H28	0.984583
O27	H29	0.963089
O30	H31	0.989026
O30	H32	0.963115
O33	H34	0.977956
O33	H35	0.963740
O36	H37	0.974204
O36	H38	0.989118
O39	H41	0.975962
O39	H40	0.963017
O42	H44	0.979511
O42	H43	0.979831
O45	H46	0.980863
O45	H48	0.981911

Solvation input


CPCM Dielectric	-0.15101481Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89689895	Eh
Nuclear Repulsion	2097.20999361	Eh
Electronic Energy	-3565.10689256	Eh
One Electron Energy	-6233.01422873	Eh
Two Electron Energy	2667.90733617	Eh
Potential Energy	-2926.63206961	Eh
Kinetic Energy	1458.73517066	Eh
Virial Ratio	2.00628060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89176	2.31525	0.42349
y	1.86232	0.21861	2.08093
z	21.19987	-21.83771	-0.63784
μ [Debye]			5.63595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89689895	Eh
Dispersion correction	-0.0239294	Eh
Final Single Point Energy	-1467.7531981	Eh
CPCM Dielectric	-0.15101481	Eh
Nuclear Repulsion	2097.20999361	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.217623	-0.027594	-1.919477
F	1.156168	-0.812365	-2.618124
F	0.403493	1.320413	-2.317056
F	-1.076297	-0.422696	-2.330689
O	0.323803	-0.193084	-0.495541
H	-3.336132	-0.443749	1.907591
H	2.800626	-2.524738	1.265040
O	2.795244	0.446934	0.478503
H	2.522942	1.284466	0.923044
O	1.811892	2.679110	1.651112
H	1.020559	2.255672	2.009362
H	3.236297	0.708982	-0.355193
H	1.479134	3.130203	0.843970
O	-2.746029	-0.437078	2.702889
H	-2.297929	-1.288236	2.666749
O	3.084312	-1.876178	1.937148
H	3.079425	-1.029022	1.450958
O	3.770066	1.163570	-2.020128
H	3.400262	0.417108	-2.504032
H	3.146175	1.876421	-2.194507
O	0.711464	3.775774	-0.620164
H	-0.216282	3.683470	-0.326625
H	0.825685	3.032757	-1.224857
O	2.014513	-3.554800	-0.077110
H	2.174402	-2.973765	-0.827794
H	1.116342	-3.303703	0.218900
O	0.669430	-1.614376	3.210385
H	1.566898	-1.697944	2.814375
H	0.431375	-0.692294	3.067426
O	-1.847907	3.129500	0.272210
H	-1.506059	2.447603	0.901603
H	-2.343257	3.753649	0.812188
O	-3.344195	1.381212	-1.272504
H	-2.847314	2.040450	-0.748316
H	-2.663245	0.840892	-1.688912
O	-0.798510	1.163503	1.767337
H	-0.471142	0.665343	0.997016
H	-1.510042	0.595885	2.154366
O	-2.823154	-2.665693	-0.560439
H	-2.489277	-2.204938	-1.337445
H	-2.055122	-2.675390	0.042350
O	-4.253977	-0.548426	0.494197
H	-3.964359	0.179417	-0.094506
H	-3.818461	-1.340761	0.117399
O	-0.401117	-2.497002	0.802887
H	-0.156666	-2.279526	1.727837
H	1.231823	-0.011625	-0.159649
H	-0.179974	-1.675802	0.311456

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	O5	1.437447
B1	F4	1.414012
B1	F2	1.408843
B1	F3	1.417653
O5	H47	0.985013
H6	O14	0.990336
H7	O16	0.976134
O8	H12	0.978900
O8	H9	0.986522
O10	H13	0.982696
O10	H11	0.966360
O14	H15	0.962585
O16	H17	0.976769
O18	H19	0.963392
O18	H20	0.963226
O21	H23	0.964766
O21	H22	0.977445
O24	H25	0.962649
O24	H26	0.978459
O27	H28	0.984508
O27	H29	0.962986
O30	H31	0.988928
O30	H32	0.962554
O33	H34	0.977885
O33	H35	0.963864
O36	H37	0.974027
O36	H38	0.989070
O39	H41	0.976382
O39	H40	0.963072
O42	H44	0.979513
O42	H43	0.979901
O45	H46	0.981114
O45	H48	0.982231

Solvation input


CPCM Dielectric	-0.15114517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89701120	Eh
Nuclear Repulsion	2097.27587974	Eh
Electronic Energy	-3565.17289094	Eh
One Electron Energy	-6233.15677215	Eh
Two Electron Energy	2667.98388121	Eh
Potential Energy	-2926.64091631	Eh
Kinetic Energy	1458.74390511	Eh
Virial Ratio	2.00627465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85277	2.28631	0.43354
y	1.85434	0.22592	2.08026
z	21.24931	-21.89758	-0.64827
μ [Debye]			5.64698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.8970112	Eh
Dispersion correction	-0.02393217	Eh
Final Single Point Energy	-1467.75323881	Eh
CPCM Dielectric	-0.15114517	Eh
Nuclear Repulsion	2097.27587974	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.212655	-0.027774	-1.929896
F	1.145810	-0.812181	-2.631773
F	0.401816	1.322592	-2.326641
F	-1.083383	-0.417352	-2.337042
O	0.320686	-0.194109	-0.506458
H	-3.333481	-0.448296	1.915908
H	2.801825	-2.524642	1.281348
O	2.788287	0.443411	0.474922
H	2.514614	1.278974	0.921430
O	1.799789	2.672165	1.657220
H	1.004473	2.245663	2.003620
H	3.234155	0.706761	-0.355594
H	1.476617	3.129594	0.850150
O	-2.740134	-0.436437	2.709203
H	-2.294782	-1.289414	2.680227
O	3.078504	-1.870506	1.950796
H	3.073718	-1.026019	1.460275
O	3.770197	1.157681	-2.020319
H	3.389360	0.413895	-2.500006
H	3.156200	1.879082	-2.194151
O	0.717838	3.781598	-0.618844
H	-0.209415	3.685610	-0.325539
H	0.834978	3.042200	-1.227101
O	2.030602	-3.557715	-0.063204
H	2.201725	-2.981542	-0.815056
H	1.129679	-3.302595	0.221744
O	0.651329	-1.606746	3.199711
H	1.552587	-1.690489	2.812343
H	0.415935	-0.684308	3.053941
O	-1.840958	3.126975	0.274603
H	-1.503910	2.440737	0.901744
H	-2.336941	3.751619	0.813065
O	-3.348306	1.380766	-1.266943
H	-2.848044	2.038485	-0.744050
H	-2.668167	0.840720	-1.685417
O	-0.792246	1.159592	1.765353
H	-0.467683	0.660277	0.994823
H	-1.501941	0.593302	2.157114
O	-2.822414	-2.659932	-0.554916
H	-2.500541	-2.200383	-1.337604
H	-2.045685	-2.668491	0.038094
O	-4.248848	-0.545509	0.504485
H	-3.958713	0.182264	-0.084418
H	-3.813790	-1.338096	0.127156
O	-0.395198	-2.500165	0.782230
H	-0.161011	-2.277918	1.708860
H	1.230601	-0.015184	-0.173213
H	-0.174800	-1.676624	0.292945

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	O5	1.437190
B1	F4	1.413242
B1	F2	1.406664
B1	F3	1.420097
O5	H47	0.985399
H6	O14	0.990716
H7	O16	0.976015
O8	H12	0.978728
O8	H9	0.986120
O10	H13	0.982366
O10	H11	0.966656
O14	H15	0.962677
O16	H17	0.976623
O18	H19	0.963511
O18	H20	0.963135
O21	H23	0.964576
O21	H22	0.977261
O24	H25	0.962569
O24	H26	0.978746
O27	H28	0.984547
O27	H29	0.963095
O30	H32	0.962352
O30	H31	0.988853
O33	H34	0.977892
O33	H35	0.964033
O36	H38	0.988852
O36	H37	0.973844
O39	H41	0.977263
O39	H40	0.963010
O42	H44	0.979718
O42	H43	0.980122
O45	H46	0.981265
O45	H48	0.982952

Solvation input


CPCM Dielectric	-0.15141076Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89721810	Eh
Nuclear Repulsion	2097.58333952	Eh
Electronic Energy	-3565.48055762	Eh
One Electron Energy	-6233.77526335	Eh
Two Electron Energy	2668.29470573	Eh
Potential Energy	-2926.64532895	Eh
Kinetic Energy	1458.74811085	Eh
Virial Ratio	2.00627189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78731	2.24016	0.45285
y	1.83433	0.23118	2.06551
z	21.33313	-21.98775	-0.65462
μ [Debye]			5.62647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.8972181	Eh
Dispersion correction	-0.0239452	Eh
Final Single Point Energy	-1467.75325576	Eh
CPCM Dielectric	-0.15141076	Eh
Nuclear Repulsion	2097.58333952	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF34_orca
B	0.212655	-0.027774	-1.929896
F	1.145810	-0.812181	-2.631773
F	0.401816	1.322592	-2.326641
F	-1.083383	-0.417352	-2.337042
O	0.320686	-0.194109	-0.506458
H	-3.333481	-0.448296	1.915908
H	2.801825	-2.524642	1.281348
O	2.788287	0.443411	0.474922
H	2.514614	1.278974	0.921430
O	1.799789	2.672165	1.657220
H	1.004473	2.245663	2.003620
H	3.234155	0.706761	-0.355594
H	1.476617	3.129594	0.850150
O	-2.740134	-0.436437	2.709203
H	-2.294782	-1.289414	2.680227
O	3.078504	-1.870506	1.950796
H	3.073718	-1.026019	1.460275
O	3.770197	1.157681	-2.020319
H	3.389360	0.413895	-2.500006
H	3.156200	1.879082	-2.194151
O	0.717838	3.781598	-0.618844
H	-0.209415	3.685610	-0.325539
H	0.834978	3.042200	-1.227101
O	2.030602	-3.557715	-0.063204
H	2.201725	-2.981542	-0.815056
H	1.129679	-3.302595	0.221744
O	0.651329	-1.606746	3.199711
H	1.552587	-1.690489	2.812343
H	0.415935	-0.684308	3.053941
O	-1.840958	3.126975	0.274603
H	-1.503910	2.440737	0.901744
H	-2.336941	3.751619	0.813065
O	-3.348306	1.380766	-1.266943
H	-2.848044	2.038485	-0.744050
H	-2.668167	0.840720	-1.685417
O	-0.792246	1.159592	1.765353
H	-0.467683	0.660277	0.994823
H	-1.501941	0.593302	2.157114
O	-2.822414	-2.659932	-0.554916
H	-2.500541	-2.200383	-1.337604
H	-2.045685	-2.668491	0.038094
O	-4.248848	-0.545509	0.504485
H	-3.958713	0.182264	-0.084418
H	-3.813790	-1.338096	0.127156
O	-0.395198	-2.500165	0.782230
H	-0.161011	-2.277918	1.708860
H	1.230601	-0.015184	-0.173213
H	-0.174800	-1.676624	0.292945

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	O5	1.437190
B1	F4	1.413242
B1	F2	1.406664
B1	F3	1.420097
O5	H47	0.985399
H6	O14	0.990716
H7	O16	0.976015
O8	H12	0.978728
O8	H9	0.986120
O10	H13	0.982366
O10	H11	0.966656
O14	H15	0.962677
O16	H17	0.976623
O18	H19	0.963511
O18	H20	0.963135
O21	H23	0.964576
O21	H22	0.977261
O24	H25	0.962569
O24	H26	0.978746
O27	H28	0.984547
O27	H29	0.963095
O30	H32	0.962352
O30	H31	0.988853
O33	H34	0.977892
O33	H35	0.964033
O36	H38	0.988852
O36	H37	0.973844
O39	H41	0.977263
O39	H40	0.963010
O42	H44	0.979718
O42	H43	0.980122
O45	H46	0.981265
O45	H48	0.982952

Solvation input


CPCM Dielectric	-0.15141134Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89721628	Eh
Nuclear Repulsion	2097.58333952	Eh
Electronic Energy	-3565.48055581	Eh
One Electron Energy	-6233.77512841	Eh
Two Electron Energy	2668.29457260	Eh
Potential Energy	-2926.64521300	Eh
Kinetic Energy	1458.74799672	Eh
Virial Ratio	2.00627197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78731	2.24000	0.45269
y	1.83433	0.23137	2.06569
z	21.33313	-21.98786	-0.65473
μ [Debye]			5.62690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89721628	Eh
Dispersion correction	-0.0239452	Eh
Final Single Point Energy	-1467.75325395	Eh
CPCM Dielectric	-0.15141134	Eh
Nuclear Repulsion	2097.58333952	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496705
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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