/15H2O/14H2OBF3OH/gas CONF30

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF30_orca
B	0.273668	0.129730	-1.926489
F	-0.033041	-1.028021	-2.689627
F	1.534093	0.603338	-2.335931
F	-0.696785	1.113474	-2.239866
O	0.216614	-0.128653	-0.505594
H	-2.466200	0.110488	1.970088
H	0.835745	3.713966	-0.750239
O	0.836727	-3.538097	-1.318903
H	0.666499	-2.890966	-2.012592
O	0.088170	1.891971	3.184966
H	0.987298	1.924595	2.838628
H	0.055138	-3.465677	-0.751163
H	-0.020499	1.011575	3.623638
O	-2.733066	-0.715876	2.398237
H	-2.424554	-1.406373	1.794732
O	1.791457	3.527307	-0.878541
H	1.813771	2.897671	-1.605141
O	-3.344316	0.694236	-1.282749
H	-2.509608	0.930368	-1.707546
H	-3.200307	0.912753	-0.356615
O	-0.478497	-0.540692	4.145830
H	0.046042	-1.259373	3.747414
H	-1.354391	-0.640990	3.733655
O	4.003188	-0.044372	-0.311799
H	3.614346	0.644319	0.264568
H	3.648265	0.165189	-1.180893
O	2.329783	1.724539	1.057348
H	1.605082	1.155902	0.775587
H	2.229825	2.498911	0.455318
O	-3.029729	-2.004594	-1.832348
H	-3.300496	-1.088179	-1.621106
H	-2.322130	-1.892050	-2.473714
O	-1.416136	-2.396727	0.312117
H	-2.104368	-2.417701	-0.390405
H	-0.925545	-1.586300	0.097533
O	-1.420076	1.559431	1.047585
H	-0.909971	1.768448	1.879630
H	-0.832937	0.967920	0.542944
O	2.099371	-1.815111	0.409248
H	1.925294	-2.531879	-0.232203
H	2.930250	-1.346993	0.166840
O	0.700579	-2.654547	2.711686
H	1.335200	-2.342698	2.045776
H	-0.065772	-2.919290	2.194968
O	-0.932789	3.739434	-0.630202
H	-1.159599	3.303740	-1.455090
H	0.938550	-0.716658	-0.176818
H	-1.166880	3.073943	0.047601

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	1.407344
B1	O5	1.445323
B1	F4	1.416946
B1	F2	1.420154
O5	H47	0.987439
H6	O14	0.968198
H7	O16	0.982186
O8	H9	0.963826
O8	H12	0.968739
O10	H11	0.964078
O10	H13	0.989616
O14	H15	0.967566
O16	H17	0.961710
O18	H20	0.962399
O18	H19	0.965892
O21	H22	0.974874
O21	H23	0.973210
O24	H25	0.978618
O24	H26	0.961879
O27	H28	0.963291
O27	H29	0.985943
O30	H32	0.961620
O30	H31	0.978649
O33	H34	0.983687
O33	H35	0.971348
O36	H37	0.998095
O36	H38	0.974310
O39	H40	0.977506
O39	H41	0.984000
O42	H43	0.971303
O42	H44	0.961447
O45	H46	0.960058
O45	H48	0.978312

Total SCF energy

	Value	Units
Total Energy	-1467.78482349	Eh
Nuclear Repulsion	2126.74633776	Eh
Electronic Energy	-3594.53116125	Eh
One Electron Energy	-6292.78505873	Eh
Two Electron Energy	2698.25389748	Eh
Potential Energy	-2926.61893299	Eh
Kinetic Energy	1458.83410950	Eh
Virial Ratio	2.00613553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65016	2.95143	0.30127
y	-2.21317	1.93527	-0.27791
z	19.86412	-21.70229	-1.83816
μ [Debye]			4.78698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78482349	Eh
Dispersion correction	-0.0247532	Eh
Final Single Point Energy	-1467.63691558	Eh
Nuclear Repulsion	2126.74633776	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF30_orca
B	0.273629	0.129529	-1.927216
F	-0.032334	-1.028142	-2.689642
F	1.533884	0.603482	-2.336683
F	-0.697324	1.112943	-2.240732
O	0.216792	-0.128061	-0.505823
H	-2.466631	0.111733	1.971646
H	0.836936	3.712264	-0.749424
O	0.838710	-3.538893	-1.319431
H	0.666437	-2.895108	-2.015524
O	0.088217	1.892349	3.183984
H	0.987670	1.926431	2.838914
H	0.056317	-3.467499	-0.752650
H	-0.019634	1.011694	3.622255
O	-2.736074	-0.714187	2.399096
H	-2.425950	-1.405457	1.797646
O	1.792801	3.526194	-0.877381
H	1.815434	2.896905	-1.603962
O	-3.346002	0.693809	-1.282211
H	-2.510583	0.930733	-1.705298
H	-3.204310	0.912105	-0.355665
O	-0.478816	-0.540683	4.146991
H	0.044976	-1.259974	3.748619
H	-1.355263	-0.641248	3.736286
O	4.003823	-0.042482	-0.313767
H	3.617082	0.646555	0.263377
H	3.648529	0.168634	-1.182206
O	2.332081	1.724217	1.058469
H	1.606420	1.154891	0.780227
H	2.227898	2.499460	0.458074
O	-3.030557	-2.004566	-1.830402
H	-3.303024	-1.087712	-1.623582
H	-2.323151	-1.893442	-2.472222
O	-1.417473	-2.392950	0.315434
H	-2.098952	-2.421800	-0.393808
H	-0.924176	-1.585636	0.096358
O	-1.420248	1.562661	1.046636
H	-0.913381	1.765964	1.882318
H	-0.834471	0.967951	0.544304
O	2.101011	-1.815104	0.407809
H	1.927525	-2.533397	-0.232214
H	2.932067	-1.348110	0.164552
O	0.698186	-2.653830	2.711089
H	1.334267	-2.345523	2.045200
H	-0.067265	-2.920987	2.193883
O	-0.931344	3.740681	-0.633584
H	-1.158793	3.303539	-1.457548
H	0.939057	-0.715837	-0.177574
H	-1.166730	3.077345	0.045795

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	1.407316
B1	O5	1.445663
B1	F4	1.417090
B1	F2	1.419545
O5	H47	0.987368
H6	O14	0.968224
H7	O16	0.982178
O8	H9	0.963682
O8	H12	0.968750
O10	H11	0.963976
O10	H13	0.989579
O14	H15	0.967354
O16	H17	0.961476
O18	H20	0.962402
O18	H19	0.965951
O21	H22	0.974904
O21	H23	0.973114
O24	H25	0.978486
O24	H26	0.961764
O27	H28	0.963397
O27	H29	0.986068
O30	H32	0.961616
O30	H31	0.978588
O33	H34	0.984007
O33	H35	0.971129
O36	H37	0.998304
O36	H38	0.974244
O39	H40	0.977585
O39	H41	0.983825
O42	H43	0.971113
O42	H44	0.961660
O45	H46	0.960074
O45	H48	0.978252

Total SCF energy

	Value	Units
Total Energy	-1467.78464302	Eh
Nuclear Repulsion	2126.36630747	Eh
Electronic Energy	-3594.15095049	Eh
One Electron Energy	-6292.05200686	Eh
Two Electron Energy	2697.90105637	Eh
Potential Energy	-2926.61776062	Eh
Kinetic Energy	1458.83311760	Eh
Virial Ratio	2.00613609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64959	2.95131	0.30172
y	-2.23275	1.93266	-0.30008
z	19.87097	-21.70788	-1.83691
μ [Debye]			4.79270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78464302	Eh
Dispersion correction	-0.02473815	Eh
Final Single Point Energy	-1467.63690535	Eh
Nuclear Repulsion	2126.36630747	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF30_orca
B	0.273463	0.128954	-1.927729
F	-0.031856	-1.028727	-2.689470
F	1.533467	0.603392	-2.337394
F	-0.698088	1.111942	-2.241326
O	0.216915	-0.128090	-0.505903
H	-2.469199	0.112678	1.972971
H	0.837361	3.711281	-0.749716
O	0.839770	-3.541490	-1.320708
H	0.667862	-2.898071	-2.017109
O	0.087815	1.892138	3.183813
H	0.987616	1.927355	2.839853
H	0.058281	-3.468288	-0.753034
H	-0.019416	1.011538	3.622134
O	-2.737294	-0.713727	2.400206
H	-2.427674	-1.404387	1.797928
O	1.793494	3.525079	-0.875515
H	1.817356	2.895939	-1.602027
O	-3.348091	0.692897	-1.282377
H	-2.511792	0.930453	-1.703423
H	-3.208572	0.910032	-0.355212
O	-0.478641	-0.541482	4.148276
H	0.044146	-1.260739	3.748452
H	-1.355763	-0.641304	3.739086
O	4.004806	-0.039979	-0.315613
H	3.618040	0.647809	0.262898
H	3.648166	0.172008	-1.183218
O	2.332962	1.724921	1.061730
H	1.608371	1.153931	0.783992
H	2.229358	2.498446	0.458866
O	-3.030445	-2.005767	-1.830637
H	-3.303720	-1.089388	-1.622554
H	-2.323081	-1.892997	-2.472143
O	-1.413701	-2.394474	0.312813
H	-2.102562	-2.416817	-0.389519
H	-0.923728	-1.584319	0.097334
O	-1.421520	1.563722	1.047456
H	-0.911928	1.769232	1.880987
H	-0.836033	0.969693	0.544098
O	2.102970	-1.815939	0.406392
H	1.929628	-2.533463	-0.234537
H	2.933480	-1.348398	0.162822
O	0.696235	-2.655063	2.710148
H	1.332637	-2.345890	2.045194
H	-0.069258	-2.920966	2.192132
O	-0.930566	3.741238	-0.636047
H	-1.157288	3.303087	-1.459701
H	0.939734	-0.715415	-0.178295
H	-1.166463	3.078867	0.044042

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	1.407312
B1	O5	1.445980
B1	F4	1.417223
B1	F2	1.419047
O5	H47	0.987292
H6	O14	0.968168
H7	O16	0.982185
O8	H9	0.963595
O8	H12	0.968678
O10	H11	0.963945
O10	H13	0.989485
O14	H15	0.967272
O16	H17	0.961356
O18	H20	0.962418
O18	H19	0.965975
O21	H22	0.974934
O21	H23	0.973008
O24	H25	0.978425
O24	H26	0.961701
O27	H28	0.963431
O27	H29	0.986164
O30	H32	0.961567
O30	H31	0.978636
O33	H34	0.984022
O33	H35	0.971008
O36	H37	0.998345
O36	H38	0.974184
O39	H40	0.977588
O39	H41	0.983701
O42	H43	0.970958
O42	H44	0.961782
O45	H46	0.960096
O45	H48	0.978215

Total SCF energy

	Value	Units
Total Energy	-1467.78450654	Eh
Nuclear Repulsion	2125.92133564	Eh
Electronic Energy	-3593.70584218	Eh
One Electron Energy	-6291.15831547	Eh
Two Electron Energy	2697.45247329	Eh
Potential Energy	-2926.61718860	Eh
Kinetic Energy	1458.83268206	Eh
Virial Ratio	2.00613629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65415	2.94639	0.29224
y	-2.21583	1.92944	-0.28639
z	19.88147	-21.71022	-1.82875
μ [Debye]			4.76323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78450654	Eh
Dispersion correction	-0.024726	Eh
Final Single Point Energy	-1467.63692306	Eh
Nuclear Repulsion	2125.92133564	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF30_orca
B	0.272818	0.128708	-1.927881
F	-0.032566	-1.028500	-2.689850
F	1.532456	0.604107	-2.337854
F	-0.699546	1.111447	-2.240257
O	0.217124	-0.128865	-0.505972
H	-2.471361	0.114595	1.975211
H	0.838186	3.711365	-0.750737
O	0.840566	-3.545627	-1.322003
H	0.671594	-2.900463	-2.017522
O	0.086862	1.891839	3.184317
H	0.987007	1.926881	2.840986
H	0.060368	-3.468293	-0.753153
H	-0.020683	1.012130	3.623973
O	-2.740292	-0.712090	2.401130
H	-2.428645	-1.402158	1.799237
O	1.794434	3.523007	-0.873175
H	1.819390	2.893712	-1.599756
O	-3.350704	0.691845	-1.281617
H	-2.514021	0.929067	-1.701977
H	-3.212077	0.908950	-0.354411
O	-0.478274	-0.542691	4.149236
H	0.043061	-1.261621	3.746960
H	-1.356007	-0.640519	3.741172
O	4.006692	-0.036864	-0.318687
H	3.618375	0.647421	0.262929
H	3.646149	0.175437	-1.184701
O	2.333604	1.725720	1.065948
H	1.610867	1.152889	0.787721
H	2.230975	2.497347	0.460469
O	-3.031323	-2.006931	-1.830500
H	-3.303454	-1.090890	-1.619648
H	-2.323654	-1.893167	-2.471566
O	-1.415236	-2.392705	0.314956
H	-2.099887	-2.418049	-0.391127
H	-0.921861	-1.584903	0.097184
O	-1.423174	1.563542	1.048583
H	-0.909621	1.774037	1.878350
H	-0.836202	0.973348	0.542663
O	2.105417	-1.817019	0.404988
H	1.931516	-2.532063	-0.238330
H	2.934655	-1.347584	0.161255
O	0.693873	-2.657224	2.708178
H	1.331191	-2.345220	2.045483
H	-0.071822	-2.918421	2.188278
O	-0.929496	3.740969	-0.638060
H	-1.153950	3.302087	-1.461971
H	0.940447	-0.716091	-0.179901
H	-1.166533	3.078973	0.041840

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	1.407398
B1	O5	1.446123
B1	F4	1.417338
B1	F2	1.418798
O5	H47	0.987093
H6	O14	0.968059
H7	O16	0.982283
O8	H9	0.963605
O8	H12	0.968648
O10	H11	0.964036
O10	H13	0.989319
O14	H15	0.967261
O16	H17	0.961538
O18	H20	0.962322
O18	H19	0.965927
O21	H22	0.974924
O21	H23	0.972883
O24	H25	0.978424
O24	H26	0.961792
O27	H28	0.963273
O27	H29	0.986177
O30	H32	0.961615
O30	H31	0.978593
O33	H34	0.983841
O33	H35	0.971281
O36	H37	0.998278
O36	H38	0.974074
O39	H40	0.977439
O39	H41	0.983570
O42	H43	0.970920
O42	H44	0.961670
O45	H46	0.960118
O45	H48	0.978105

Total SCF energy

	Value	Units
Total Energy	-1467.78436368	Eh
Nuclear Repulsion	2125.44531813	Eh
Electronic Energy	-3593.22968181	Eh
One Electron Energy	-6290.17753113	Eh
Two Electron Energy	2696.94784932	Eh
Potential Energy	-2926.61667139	Eh
Kinetic Energy	1458.83230771	Eh
Virial Ratio	2.00613645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63343	2.93662	0.30319
y	-2.20258	1.93085	-0.27173
z	19.87456	-21.71132	-1.83676
μ [Debye]			4.78198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78436368	Eh
Dispersion correction	-0.02471647	Eh
Final Single Point Energy	-1467.63692026	Eh
Nuclear Repulsion	2125.44531813	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF30_orca
B	0.272505	0.128701	-1.927749
F	-0.032693	-1.028621	-2.689538
F	1.531947	0.604645	-2.337952
F	-0.700417	1.111131	-2.239495
O	0.217425	-0.128875	-0.505859
H	-2.471535	0.116066	1.975947
H	0.839674	3.710517	-0.749646
O	0.841707	-3.545485	-1.322583
H	0.671505	-2.901537	-2.018946
O	0.086727	1.892322	3.184408
H	0.986920	1.927493	2.841145
H	0.061112	-3.469475	-0.754149
H	-0.020849	1.012615	3.623884
O	-2.741402	-0.710637	2.401220
H	-2.429629	-1.400511	1.799099
O	1.795799	3.521452	-0.872312
H	1.820233	2.891902	-1.598814
O	-3.352092	0.690439	-1.280715
H	-2.515646	0.928423	-1.701015
H	-3.213967	0.907995	-0.353583
O	-0.478447	-0.542638	4.149548
H	0.042018	-1.262124	3.747209
H	-1.356513	-0.640073	3.742259
O	4.007071	-0.035491	-0.320860
H	3.620543	0.648757	0.261875
H	3.645214	0.177627	-1.186185
O	2.334684	1.724981	1.067101
H	1.611386	1.152230	0.790485
H	2.229694	2.497446	0.463072
O	-3.030587	-2.007915	-1.829669
H	-3.303980	-1.092089	-1.619516
H	-2.323897	-1.893740	-2.471762
O	-1.412830	-2.393165	0.314165
H	-2.100368	-2.417146	-0.388958
H	-0.922079	-1.583297	0.097694
O	-1.422982	1.566037	1.047537
H	-0.912689	1.771712	1.880458
H	-0.837057	0.973168	0.543697
O	2.106830	-1.816823	0.403841
H	1.933673	-2.533356	-0.237810
H	2.935994	-1.347810	0.159628
O	0.691823	-2.656760	2.706764
H	1.331072	-2.346763	2.045041
H	-0.073243	-2.917227	2.185662
O	-0.928090	3.741288	-0.640359
H	-1.151905	3.301114	-1.463763
H	0.941062	-0.715737	-0.180381
H	-1.166486	3.080707	0.040322

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	1.407474
B1	O5	1.446081
B1	F4	1.417368
B1	F2	1.418754
O5	H47	0.986911
H6	O14	0.968051
H7	O16	0.982328
O8	H9	0.963618
O8	H12	0.968619
O10	H11	0.964061
O10	H13	0.989240
O14	H15	0.967305
O16	H17	0.961632
O18	H20	0.962280
O18	H19	0.965883
O21	H22	0.974895
O21	H23	0.972820
O24	H25	0.978355
O24	H26	0.961846
O27	H28	0.963182
O27	H29	0.986193
O30	H32	0.961629
O30	H31	0.978594
O33	H34	0.983700
O33	H35	0.971382
O36	H37	0.998228
O36	H38	0.973990
O39	H40	0.977302
O39	H41	0.983426
O42	H43	0.970883
O42	H44	0.961622
O45	H46	0.960125
O45	H48	0.978022

Total SCF energy

	Value	Units
Total Energy	-1467.78433675	Eh
Nuclear Repulsion	2125.39041680	Eh
Electronic Energy	-3593.17475355	Eh
One Electron Energy	-6290.07980589	Eh
Two Electron Energy	2696.90505234	Eh
Potential Energy	-2926.61564416	Eh
Kinetic Energy	1458.83130741	Eh
Virial Ratio	2.00613712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63900	2.93173	0.29272
y	-2.20649	1.93035	-0.27614
z	19.88135	-21.70837	-1.82702
μ [Debye]			4.75524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78433675	Eh
Dispersion correction	-0.02471308	Eh
Final Single Point Energy	-1467.63692963	Eh
Nuclear Repulsion	2125.3904168	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF30_orca
B	0.271936	0.128612	-1.927271
F	-0.032671	-1.028756	-2.689198
F	1.531108	0.605201	-2.337940
F	-0.701614	1.110586	-2.238541
O	0.217633	-0.129075	-0.505448
H	-2.473176	0.118227	1.974834
H	0.841017	3.708375	-0.748033
O	0.842999	-3.545054	-1.323747
H	0.670807	-2.902527	-2.020880
O	0.086129	1.892623	3.185410
H	0.986296	1.930002	2.842333
H	0.062479	-3.470381	-0.755104
H	-0.019823	1.011679	3.622536
O	-2.742240	-0.707985	2.401519
H	-2.431732	-1.398397	1.799408
O	1.797185	3.519793	-0.870678
H	1.821863	2.889444	-1.596386
O	-3.353871	0.688103	-1.279070
H	-2.517923	0.927959	-1.699270
H	-3.216484	0.906190	-0.351923
O	-0.479404	-0.542790	4.150012
H	0.040632	-1.262507	3.747497
H	-1.357993	-0.640881	3.744244
O	4.006767	-0.033188	-0.323423
H	3.622797	0.651660	0.260080
H	3.643734	0.180823	-1.187989
O	2.334520	1.724352	1.070624
H	1.612137	1.150655	0.793441
H	2.230819	2.495540	0.464616
O	-3.029956	-2.009427	-1.828070
H	-3.305522	-1.093705	-1.620292
H	-2.324021	-1.895264	-2.470949
O	-1.410967	-2.391781	0.315205
H	-2.099042	-2.417995	-0.387387
H	-0.921354	-1.581801	0.096897
O	-1.423430	1.567626	1.047679
H	-0.912419	1.774074	1.879832
H	-0.838334	0.973549	0.544374
O	2.109243	-1.816648	0.402274
H	1.936359	-2.534870	-0.237452
H	2.938336	-1.348405	0.156978
O	0.688677	-2.655582	2.704400
H	1.330529	-2.348156	2.044170
H	-0.075369	-2.915554	2.181327
O	-0.927131	3.741516	-0.643050
H	-1.148703	3.298752	-1.465703
H	0.941835	-0.715351	-0.180384
H	-1.165436	3.082238	0.038953

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	1.407587
B1	O5	1.446006
B1	F4	1.417378
B1	F2	1.418738
O5	H47	0.986841
H6	O14	0.968030
H7	O16	0.982274
O8	H9	0.963579
O8	H12	0.968578
O10	H11	0.964054
O10	H13	0.989125
O14	H15	0.967275
O16	H17	0.961562
O18	H20	0.962309
O18	H19	0.965872
O21	H22	0.974909
O21	H23	0.972722
O24	H25	0.978226
O24	H26	0.961805
O27	H28	0.963222
O27	H29	0.986271
O30	H32	0.961598
O30	H31	0.978599
O33	H34	0.983753
O33	H35	0.971312
O36	H37	0.998114
O36	H38	0.973951
O39	H40	0.977231
O39	H41	0.983268
O42	H43	0.970767
O42	H44	0.961747
O45	H46	0.960152
O45	H48	0.978041

Total SCF energy

	Value	Units
Total Energy	-1467.78432187	Eh
Nuclear Repulsion	2125.39046675	Eh
Electronic Energy	-3593.17478862	Eh
One Electron Energy	-6290.09297558	Eh
Two Electron Energy	2696.91818696	Eh
Potential Energy	-2926.61533790	Eh
Kinetic Energy	1458.83101603	Eh
Virial Ratio	2.00613732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63236	2.92482	0.29245
y	-2.21333	1.92901	-0.28432
z	19.87332	-21.70489	-1.83157
μ [Debye]			4.76952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78432187	Eh
Dispersion correction	-0.0247114	Eh
Final Single Point Energy	-1467.63693061	Eh
Nuclear Repulsion	2125.39046675	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF30_orca
B	0.271936	0.128612	-1.927271
F	-0.032671	-1.028756	-2.689198
F	1.531108	0.605201	-2.337940
F	-0.701614	1.110586	-2.238541
O	0.217633	-0.129075	-0.505448
H	-2.473176	0.118227	1.974834
H	0.841017	3.708375	-0.748033
O	0.842999	-3.545054	-1.323747
H	0.670807	-2.902527	-2.020880
O	0.086129	1.892623	3.185410
H	0.986296	1.930002	2.842333
H	0.062479	-3.470381	-0.755104
H	-0.019823	1.011679	3.622536
O	-2.742240	-0.707985	2.401519
H	-2.431732	-1.398397	1.799408
O	1.797185	3.519793	-0.870678
H	1.821863	2.889444	-1.596386
O	-3.353871	0.688103	-1.279070
H	-2.517923	0.927959	-1.699270
H	-3.216484	0.906190	-0.351923
O	-0.479404	-0.542790	4.150012
H	0.040632	-1.262507	3.747497
H	-1.357993	-0.640881	3.744244
O	4.006767	-0.033188	-0.323423
H	3.622797	0.651660	0.260080
H	3.643734	0.180823	-1.187989
O	2.334520	1.724352	1.070624
H	1.612137	1.150655	0.793441
H	2.230819	2.495540	0.464616
O	-3.029956	-2.009427	-1.828070
H	-3.305522	-1.093705	-1.620292
H	-2.324021	-1.895264	-2.470949
O	-1.410967	-2.391781	0.315205
H	-2.099042	-2.417995	-0.387387
H	-0.921354	-1.581801	0.096897
O	-1.423430	1.567626	1.047679
H	-0.912419	1.774074	1.879832
H	-0.838334	0.973549	0.544374
O	2.109243	-1.816648	0.402274
H	1.936359	-2.534870	-0.237452
H	2.938336	-1.348405	0.156978
O	0.688677	-2.655582	2.704400
H	1.330529	-2.348156	2.044170
H	-0.075369	-2.915554	2.181327
O	-0.927131	3.741516	-0.643050
H	-1.148703	3.298752	-1.465703
H	0.941835	-0.715351	-0.180384
H	-1.165436	3.082238	0.038953

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	1.407587
B1	O5	1.446006
B1	F4	1.417378
B1	F2	1.418738
O5	H47	0.986841
H6	O14	0.968030
H7	O16	0.982274
O8	H9	0.963579
O8	H12	0.968578
O10	H11	0.964054
O10	H13	0.989125
O14	H15	0.967275
O16	H17	0.961562
O18	H20	0.962309
O18	H19	0.965872
O21	H22	0.974909
O21	H23	0.972722
O24	H25	0.978226
O24	H26	0.961805
O27	H28	0.963222
O27	H29	0.986271
O30	H32	0.961598
O30	H31	0.978599
O33	H34	0.983753
O33	H35	0.971312
O36	H37	0.998114
O36	H38	0.973951
O39	H40	0.977231
O39	H41	0.983268
O42	H43	0.970767
O42	H44	0.961747
O45	H46	0.960152
O45	H48	0.978041

Total SCF energy

	Value	Units
Total Energy	-1467.78433798	Eh
Nuclear Repulsion	2125.39046675	Eh
Electronic Energy	-3593.17480474	Eh
One Electron Energy	-6290.09344213	Eh
Two Electron Energy	2696.91863740	Eh
Potential Energy	-2926.61632723	Eh
Kinetic Energy	1458.83198925	Eh
Virial Ratio	2.00613666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63236	2.92476	0.29240
y	-2.21333	1.92907	-0.28425
z	19.87332	-21.70487	-1.83155
μ [Debye]			4.76942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78433798	Eh
Dispersion correction	-0.0247114	Eh
Final Single Point Energy	-1467.63694673	Eh
Nuclear Repulsion	2125.39046675	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496631
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 )

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