/15H2O/14H2OBF3OH/water CONF7

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF7_orca
B	0.534652	0.799895	-1.575185
F	1.282344	-0.028594	-2.444462
F	1.151325	2.054627	-1.484167
F	-0.737685	1.002039	-2.186121
O	0.411772	0.223053	-0.264920
H	-3.794720	1.988004	-0.373261
H	3.467678	-1.684324	-0.028349
O	-0.537199	-2.962778	-2.505955
H	-0.043251	-2.368514	-3.080107
O	0.357021	2.631214	2.960848
H	-0.374961	2.221349	2.451434
H	-0.096497	-2.871284	-1.633179
H	0.259967	2.269106	3.847396
O	-3.044057	2.619087	-0.407279
H	-2.542149	2.351170	-1.184317
O	3.122716	-2.307553	0.652369
H	3.039987	-1.767361	1.445036
O	0.445749	-0.849299	3.602962
H	1.084770	-0.422104	3.006639
H	-0.194509	-0.153414	3.784274
O	-2.579959	-1.259342	-1.816636
H	-1.901388	-1.920059	-2.075250
H	-2.142381	-0.414531	-1.977662
O	3.996308	-0.568855	-1.258336
H	3.189260	-0.480325	-1.779078
H	4.058631	0.282555	-0.773265
O	-1.475879	1.285223	1.411149
H	-2.017313	1.854529	0.820418
H	-0.790818	0.906844	0.817693
O	0.520462	-2.456845	-0.079746
H	1.467249	-2.487797	0.194258
H	-0.023281	-2.620266	0.729760
O	-3.017743	-1.028689	0.875528
H	-2.513276	-0.234338	1.138006
H	-2.778339	-1.171955	-0.068852
O	2.107350	0.782295	1.859227
H	1.568784	0.537553	1.077866
H	1.599482	1.519492	2.262944
O	-1.035479	-2.668965	2.098787
H	-1.781441	-2.155052	1.737934
H	-0.538296	-2.035350	2.654414
O	4.030441	1.801297	0.145225
H	3.481281	2.334446	-0.438369
H	3.408577	1.495494	0.837365
O	-5.040990	0.713835	-0.220237
H	-4.481094	0.063977	0.241321
H	0.370189	-0.763434	-0.251971
H	-5.090977	0.377470	-1.121500

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	1.436886
B1	F3	1.401043
B1	F2	1.414595
B1	F4	1.425814
O5	H47	0.987448
H6	O14	0.981284
H7	O16	0.985287
O8	H9	0.962697
O8	H12	0.982002
O10	H13	0.962553
O10	H11	0.981473
O14	H15	0.963057
O16	H17	0.962794
O18	H19	0.972854
O18	H20	0.962840
O21	H23	0.964940
O21	H22	0.981777
O24	H25	0.964539
O24	H26	0.981874
O27	H29	0.982176
O27	H28	0.982967
O30	H32	0.988768
O30	H31	0.986125
O33	H35	0.984730
O33	H34	0.976921
O36	H37	0.980039
O36	H38	0.982027
O39	H40	0.975080
O39	H41	0.978458
O42	H44	0.979433
O42	H43	0.962500
O45	H46	0.974081
O45	H48	0.963284

Solvation input


CPCM Dielectric	-0.15275487Eh
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	-1467.90159832	Eh
Nuclear Repulsion	2100.92805234	Eh
Electronic Energy	-3568.82965066	Eh
One Electron Energy	-6241.14363512	Eh
Two Electron Energy	2672.31398446	Eh
Potential Energy	-2926.64438975	Eh
Kinetic Energy	1458.74279142	Eh
Virial Ratio	2.00627856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.28348	5.30812	-0.97536
y	-8.20734	9.43346	1.22613
z	19.03102	-17.96054	1.07048
μ [Debye]			4.82316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90159832	Eh
Dispersion correction	-0.02419383	Eh
Final Single Point Energy	-1467.75542776	Eh
CPCM Dielectric	-0.15275487	Eh
Nuclear Repulsion	2100.92805234	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF7_orca
B	0.536148	0.799629	-1.573987
F	1.285398	-0.029356	-2.443061
F	1.152984	2.054356	-1.482708
F	-0.735201	1.001526	-2.186901
O	0.411759	0.222911	-0.263856
H	-3.793712	1.987994	-0.373820
H	3.466641	-1.684675	-0.028912
O	-0.538290	-2.961225	-2.506227
H	-0.043337	-2.368439	-3.080839
O	0.355712	2.632307	2.961129
H	-0.375503	2.223365	2.450166
H	-0.096506	-2.869949	-1.633941
H	0.256373	2.269337	3.847025
O	-3.042968	2.618557	-0.409793
H	-2.540109	2.345195	-1.184183
O	3.123413	-2.308590	0.651975
H	3.041237	-1.770146	1.445431
O	0.444863	-0.849133	3.603392
H	1.082752	-0.423449	3.004963
H	-0.196491	-0.153775	3.781323
O	-2.579926	-1.257348	-1.814927
H	-1.901336	-1.917475	-2.074953
H	-2.143230	-0.411922	-1.975144
O	3.993478	-0.568901	-1.258093
H	3.186243	-0.478201	-1.777878
H	4.058126	0.282002	-0.772623
O	-1.476450	1.286185	1.409326
H	-2.017983	1.854974	0.817803
H	-0.791169	0.907304	0.816166
O	0.521720	-2.456897	-0.081045
H	1.468245	-2.488418	0.193546
H	-0.022657	-2.620551	0.727805
O	-3.017722	-1.029282	0.878232
H	-2.512960	-0.234170	1.138145
H	-2.778914	-1.172840	-0.066340
O	2.106557	0.783589	1.857470
H	1.566886	0.537866	1.077159
H	1.598764	1.520048	2.262385
O	-1.032814	-2.668445	2.097923
H	-1.780773	-2.156230	1.738342
H	-0.537681	-2.032674	2.653286
O	4.031013	1.800925	0.145638
H	3.479700	2.332086	-0.437882
H	3.409698	1.495050	0.838205
O	-5.039135	0.713686	-0.217011
H	-4.477939	0.062897	0.241101
H	0.371474	-0.763715	-0.251652
H	-5.094074	0.377551	-1.117544

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	1.436844
B1	F3	1.401128
B1	F2	1.415585
B1	F4	1.425747
O5	H47	0.987524
H6	O14	0.981081
H7	O16	0.985232
O8	H9	0.962576
O8	H12	0.982032
O10	H13	0.962511
O10	H11	0.981322
O14	H15	0.962951
O16	H17	0.962417
O18	H19	0.972742
O18	H20	0.962558
O21	H23	0.964945
O21	H22	0.981767
O24	H25	0.964381
O24	H26	0.981782
O27	H29	0.982344
O27	H28	0.983198
O30	H32	0.988619
O30	H31	0.986054
O33	H35	0.984812
O33	H34	0.977007
O36	H37	0.980056
O36	H38	0.981928
O39	H40	0.975246
O39	H41	0.978667
O42	H44	0.979408
O42	H43	0.962587
O45	H46	0.973824
O45	H48	0.962790

Solvation input


CPCM Dielectric	-0.15279627Eh
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	-1467.90167660	Eh
Nuclear Repulsion	2101.22470573	Eh
Electronic Energy	-3569.12638233	Eh
One Electron Energy	-6241.71845847	Eh
Two Electron Energy	2672.59207614	Eh
Potential Energy	-2926.64759567	Eh
Kinetic Energy	1458.74591907	Eh
Virial Ratio	2.00627646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.31105	5.32160	-0.98945
y	-8.21109	9.42751	1.21642
z	19.01932	-17.95337	1.06595
μ [Debye]			4.81931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.9016766	Eh
Dispersion correction	-0.02420436	Eh
Final Single Point Energy	-1467.75542471	Eh
CPCM Dielectric	-0.15279627	Eh
Nuclear Repulsion	2101.22470573	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF7_orca
B	0.540700	0.798800	-1.571613
F	1.291121	-0.032091	-2.441601
F	1.159529	2.052663	-1.480281
F	-0.729018	1.001721	-2.186598
O	0.414229	0.221986	-0.261934
H	-3.790369	1.982958	-0.378446
H	3.466905	-1.687288	-0.029981
O	-0.540941	-2.957519	-2.507768
H	-0.045435	-2.364410	-3.081277
O	0.350389	2.636262	2.959700
H	-0.380025	2.224994	2.450235
H	-0.098439	-2.867162	-1.635615
H	0.251927	2.273215	3.845642
O	-3.039865	2.613343	-0.413141
H	-2.538524	2.339881	-1.188337
O	3.124839	-2.311336	0.651350
H	3.042334	-1.775372	1.445703
O	0.438092	-0.850761	3.598765
H	1.079076	-0.423887	3.005074
H	-0.200604	-0.154102	3.778880
O	-2.580234	-1.252133	-1.811309
H	-1.901448	-1.912490	-2.070305
H	-2.144036	-0.406288	-1.970443
O	3.987636	-0.569216	-1.256850
H	3.179879	-0.477850	-1.775513
H	4.053188	0.281516	-0.771667
O	-1.477237	1.285840	1.404441
H	-2.018830	1.854619	0.812229
H	-0.790796	0.907871	0.811507
O	0.524575	-2.457352	-0.084356
H	1.471338	-2.489826	0.189069
H	-0.018969	-2.619953	0.725026
O	-3.020029	-1.029760	0.882872
H	-2.513220	-0.235552	1.142469
H	-2.778096	-1.171170	-0.061276
O	2.102971	0.786311	1.854842
H	1.564972	0.541534	1.072888
H	1.595970	1.523130	2.259382
O	-1.030193	-2.668701	2.093699
H	-1.777126	-2.152157	1.737617
H	-0.533723	-2.034388	2.650479
O	4.031942	1.798408	0.148220
H	3.480436	2.329770	-0.435266
H	3.408106	1.494288	0.839304
O	-5.038296	0.712534	-0.210543
H	-4.476620	0.064232	0.250006
H	0.375159	-0.764936	-0.251503
H	-5.090959	0.373388	-1.109189

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	1.436652
B1	F3	1.401236
B1	F2	1.417882
B1	F4	1.425331
O5	H47	0.987750
H6	O14	0.980737
H7	O16	0.985219
O8	H9	0.962402
O8	H12	0.982152
O10	H13	0.962492
O10	H11	0.980918
O14	H15	0.962836
O16	H17	0.961801
O18	H19	0.972394
O18	H20	0.962137
O21	H23	0.964907
O21	H22	0.981784
O24	H25	0.964277
O24	H26	0.981552
O27	H29	0.982666
O27	H28	0.983640
O30	H32	0.988422
O30	H31	0.985990
O33	H35	0.984857
O33	H34	0.977247
O36	H37	0.980210
O36	H38	0.981634
O39	H40	0.975459
O39	H41	0.979203
O42	H44	0.979417
O42	H43	0.962788
O45	H46	0.973592
O45	H48	0.961955

Solvation input


CPCM Dielectric	-0.15278649Eh
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	-1467.90191714	Eh
Nuclear Repulsion	2102.04453087	Eh
Electronic Energy	-3569.94644801	Eh
One Electron Energy	-6243.34486771	Eh
Two Electron Energy	2673.39841970	Eh
Potential Energy	-2926.65486408	Eh
Kinetic Energy	1458.75294694	Eh
Virial Ratio	2.00627177

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.35340	5.36738	-0.98602
y	-8.19493	9.42048	1.22554
z	19.01267	-17.93483	1.07785
μ [Debye]			4.84673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90191714	Eh
Dispersion correction	-0.02422943	Eh
Final Single Point Energy	-1467.75545245	Eh
CPCM Dielectric	-0.15278649	Eh
Nuclear Repulsion	2102.04453087	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF7_orca
B	0.542244	0.798827	-1.571948
F	1.292247	-0.032392	-2.442028
F	1.161399	2.052416	-1.480644
F	-0.727369	1.002005	-2.186502
O	0.415856	0.221782	-0.262438
H	-3.789597	1.982171	-0.377329
H	3.467601	-1.687779	-0.029885
O	-0.541777	-2.956206	-2.507804
H	-0.047040	-2.362886	-3.081936
O	0.349318	2.637191	2.959708
H	-0.380804	2.227129	2.448720
H	-0.098271	-2.865830	-1.636172
H	0.249368	2.273364	3.845196
O	-3.038790	2.612337	-0.414793
H	-2.539154	2.337968	-1.190910
O	3.125246	-2.312361	0.650926
H	3.042298	-1.776678	1.445704
O	0.438144	-0.849881	3.599245
H	1.075978	-0.423494	3.001800
H	-0.202718	-0.154537	3.777991
O	-2.580225	-1.250542	-1.809173
H	-1.902475	-1.910947	-2.070678
H	-2.144219	-0.404827	-1.969204
O	3.987232	-0.569597	-1.256582
H	3.178947	-0.478498	-1.774845
H	4.052193	0.280756	-0.770465
O	-1.476851	1.286024	1.403728
H	-2.018085	1.853942	0.810287
H	-0.790891	0.905964	0.811648
O	0.525236	-2.457172	-0.084935
H	1.471847	-2.489882	0.189219
H	-0.018913	-2.620221	0.724128
O	-3.018769	-1.029576	0.885202
H	-2.513134	-0.234038	1.143124
H	-2.778716	-1.171136	-0.059372
O	2.102631	0.787153	1.854753
H	1.564079	0.541459	1.073256
H	1.595406	1.523728	2.259295
O	-1.028345	-2.669126	2.094097
H	-1.776027	-2.155473	1.735521
H	-0.533859	-2.031991	2.649511
O	4.031938	1.798184	0.148737
H	3.480302	2.329889	-0.434256
H	3.408195	1.493529	0.839864
O	-5.037729	0.711975	-0.207893
H	-4.477024	0.062100	0.252055
H	0.376430	-0.765194	-0.252041
H	-5.091066	0.373937	-1.107313

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	1.436583
B1	F3	1.401133
B1	F2	1.417910
B1	F4	1.425088
O5	H47	0.987818
H6	O14	0.980930
H7	O16	0.985299
O8	H9	0.962508
O8	H12	0.982144
O10	H13	0.962522
O10	H11	0.980988
O14	H15	0.962950
O16	H17	0.962034
O18	H19	0.972409
O18	H20	0.962371
O21	H23	0.964855
O21	H22	0.981766
O24	H25	0.964479
O24	H26	0.981647
O27	H29	0.982622
O27	H28	0.983686
O30	H32	0.988568
O30	H31	0.986054
O33	H35	0.984827
O33	H34	0.977277
O36	H37	0.980378
O36	H38	0.981567
O39	H40	0.975420
O39	H41	0.979256
O42	H44	0.979554
O42	H43	0.962753
O45	H46	0.973797
O45	H48	0.962326

Solvation input


CPCM Dielectric	-0.15284409Eh
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	-1467.90192381	Eh
Nuclear Repulsion	2102.15384438	Eh
Electronic Energy	-3570.05576820	Eh
One Electron Energy	-6243.55714514	Eh
Two Electron Energy	2673.50137694	Eh
Potential Energy	-2926.64982957	Eh
Kinetic Energy	1458.74790575	Eh
Virial Ratio	2.00627526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38207	5.37323	-1.00885
y	-8.19869	9.42022	1.22153
z	19.00613	-17.93950	1.06663
μ [Debye]			4.85450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90192381	Eh
Dispersion correction	-0.02423402	Eh
Final Single Point Energy	-1467.75542023	Eh
CPCM Dielectric	-0.15284409	Eh
Nuclear Repulsion	2102.15384438	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF7_orca
B	0.547943	0.798699	-1.573202
F	1.299062	-0.033864	-2.441069
F	1.168673	2.051074	-1.480882
F	-0.719153	1.002929	-2.190979
O	0.418376	0.221135	-0.264388
H	-3.789261	1.981786	-0.374826
H	3.466939	-1.686238	-0.029012
O	-0.545367	-2.950454	-2.508602
H	-0.050479	-2.358258	-3.084213
O	0.344648	2.640889	2.959090
H	-0.382770	2.231227	2.443437
H	-0.098598	-2.862648	-1.638367
H	0.241410	2.274878	3.843378
O	-3.036267	2.609700	-0.422262
H	-2.538553	2.325830	-1.196655
O	3.126859	-2.316065	0.648461
H	3.044052	-1.784533	1.446876
O	0.434111	-0.848089	3.597196
H	1.072784	-0.422092	3.000076
H	-0.209633	-0.153594	3.772151
O	-2.581553	-1.245329	-1.804058
H	-1.904899	-1.904791	-2.070344
H	-2.145463	-0.399411	-1.962109
O	3.984408	-0.570989	-1.256340
H	3.173536	-0.476701	-1.770922
H	4.053213	0.277810	-0.767311
O	-1.477271	1.286587	1.400487
H	-2.018444	1.851887	0.804138
H	-0.790640	0.904624	0.810843
O	0.527759	-2.456334	-0.087808
H	1.474176	-2.491084	0.187731
H	-0.017533	-2.620138	0.720760
O	-3.015841	-1.028685	0.891126
H	-2.509924	-0.232426	1.146852
H	-2.779701	-1.170927	-0.054300
O	2.100412	0.789229	1.853791
H	1.560118	0.542507	1.073139
H	1.592969	1.524827	2.259436
O	-1.024140	-2.670519	2.091306
H	-1.774863	-2.159368	1.735734
H	-0.530709	-2.033096	2.647679
O	4.031909	1.797287	0.151205
H	3.480370	2.327979	-0.432661
H	3.408039	1.492293	0.842715
O	-5.036199	0.711304	-0.199798
H	-4.474767	0.060812	0.259502
H	0.379444	-0.766074	-0.253841
H	-5.096912	0.369987	-1.098668

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	1.436441
B1	F3	1.400811
B1	F2	1.417933
B1	F4	1.424391
O5	H47	0.988033
H6	O14	0.981594
H7	O16	0.985549
O8	H9	0.962776
O8	H12	0.982151
O10	H13	0.962594
O10	H11	0.981253
O14	H15	0.963320
O16	H17	0.962730
O18	H19	0.972589
O18	H20	0.962984
O21	H23	0.964744
O21	H22	0.981661
O24	H25	0.964986
O24	H26	0.982010
O27	H29	0.982363
O27	H28	0.983903
O30	H32	0.988917
O30	H31	0.986324
O33	H35	0.984797
O33	H34	0.977433
O36	H37	0.980921
O36	H38	0.981402
O39	H40	0.975342
O39	H41	0.979456
O42	H44	0.980011
O42	H43	0.962668
O45	H46	0.974321
O45	H48	0.963406

Solvation input


CPCM Dielectric	-0.15287273Eh
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	-1467.90210000	Eh
Nuclear Repulsion	2102.56992362	Eh
Electronic Energy	-3570.47202362	Eh
One Electron Energy	-6244.39248692	Eh
Two Electron Energy	2673.92046329	Eh
Potential Energy	-2926.64003422	Eh
Kinetic Energy	1458.73793422	Eh
Virial Ratio	2.00628226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46322	5.42076	-1.04246
y	-8.21128	9.41147	1.20019
z	19.02755	-17.94974	1.07781
μ [Debye]			4.88187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.9021	Eh
Dispersion correction	-0.02424854	Eh
Final Single Point Energy	-1467.75543124	Eh
CPCM Dielectric	-0.15287273	Eh
Nuclear Repulsion	2102.56992362	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF7_orca
B	0.547943	0.798699	-1.573202
F	1.299062	-0.033864	-2.441069
F	1.168673	2.051074	-1.480882
F	-0.719153	1.002929	-2.190979
O	0.418376	0.221135	-0.264388
H	-3.789261	1.981786	-0.374826
H	3.466939	-1.686238	-0.029012
O	-0.545367	-2.950454	-2.508602
H	-0.050479	-2.358258	-3.084213
O	0.344648	2.640889	2.959090
H	-0.382770	2.231227	2.443437
H	-0.098598	-2.862648	-1.638367
H	0.241410	2.274878	3.843378
O	-3.036267	2.609700	-0.422262
H	-2.538553	2.325830	-1.196655
O	3.126859	-2.316065	0.648461
H	3.044052	-1.784533	1.446876
O	0.434111	-0.848089	3.597196
H	1.072784	-0.422092	3.000076
H	-0.209633	-0.153594	3.772151
O	-2.581553	-1.245329	-1.804058
H	-1.904899	-1.904791	-2.070344
H	-2.145463	-0.399411	-1.962109
O	3.984408	-0.570989	-1.256340
H	3.173536	-0.476701	-1.770922
H	4.053213	0.277810	-0.767311
O	-1.477271	1.286587	1.400487
H	-2.018444	1.851887	0.804138
H	-0.790640	0.904624	0.810843
O	0.527759	-2.456334	-0.087808
H	1.474176	-2.491084	0.187731
H	-0.017533	-2.620138	0.720760
O	-3.015841	-1.028685	0.891126
H	-2.509924	-0.232426	1.146852
H	-2.779701	-1.170927	-0.054300
O	2.100412	0.789229	1.853791
H	1.560118	0.542507	1.073139
H	1.592969	1.524827	2.259436
O	-1.024140	-2.670519	2.091306
H	-1.774863	-2.159368	1.735734
H	-0.530709	-2.033096	2.647679
O	4.031909	1.797287	0.151205
H	3.480370	2.327979	-0.432661
H	3.408039	1.492293	0.842715
O	-5.036199	0.711304	-0.199798
H	-4.474767	0.060812	0.259502
H	0.379444	-0.766074	-0.253841
H	-5.096912	0.369987	-1.098668

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	1.436441
B1	F3	1.400811
B1	F2	1.417933
B1	F4	1.424391
O5	H47	0.988033
H6	O14	0.981594
H7	O16	0.985549
O8	H9	0.962776
O8	H12	0.982151
O10	H13	0.962594
O10	H11	0.981253
O14	H15	0.963320
O16	H17	0.962730
O18	H19	0.972589
O18	H20	0.962984
O21	H23	0.964744
O21	H22	0.981661
O24	H25	0.964986
O24	H26	0.982010
O27	H29	0.982363
O27	H28	0.983903
O30	H32	0.988917
O30	H31	0.986324
O33	H35	0.984797
O33	H34	0.977433
O36	H37	0.980921
O36	H38	0.981402
O39	H40	0.975342
O39	H41	0.979456
O42	H44	0.980011
O42	H43	0.962668
O45	H46	0.974321
O45	H48	0.963406

Solvation input


CPCM Dielectric	-0.15287228Eh
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	-1467.90212997	Eh
Nuclear Repulsion	2102.56992362	Eh
Electronic Energy	-3570.47205360	Eh
One Electron Energy	-6244.39411649	Eh
Two Electron Energy	2673.92206290	Eh
Potential Energy	-2926.64203621	Eh
Kinetic Energy	1458.73990623	Eh
Virial Ratio	2.00628092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46322	5.42070	-1.04252
y	-8.21128	9.41157	1.20029
z	19.02755	-17.94979	1.07776
μ [Debye]			4.88204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90212997	Eh
Dispersion correction	-0.02424854	Eh
Final Single Point Energy	-1467.75546121	Eh
CPCM Dielectric	-0.15287228	Eh
Nuclear Repulsion	2102.56992362	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496711
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 )

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