/9H2O/7H2O-OH-H3O-BF3/water CONF362

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.682191	-1.127074	1.248288
F	-0.282351	-1.609685	2.160716
F	1.847100	-1.915757	1.392290
F	0.186911	-1.298204	-0.052140
O	0.969269	0.277941	1.456255
H	1.295883	0.456944	2.346309
H	-1.805737	1.544858	1.151415
H	3.474156	0.412138	-0.477654
O	-1.031097	2.091015	0.913545
H	-0.992245	2.172534	-0.572434
O	-2.980737	-1.126813	-0.938314
H	-3.080668	-0.730547	-0.051218
H	-0.273361	1.511830	1.138577
H	-2.053711	-1.386554	-0.975425
O	2.923518	1.221605	-0.457785
H	2.307570	1.049296	0.272593
O	1.040303	0.800439	-2.321050
H	1.784044	0.992324	-1.687610
H	0.766413	-0.095104	-2.090928
O	4.240149	-1.217063	-0.249959
H	4.162242	-1.736026	-1.053604
H	3.548677	-1.566322	0.325773
O	-3.019319	1.060392	-2.476236
H	-2.826410	0.786440	-3.378726
H	-3.044976	0.221072	-1.949713
O	-0.953511	2.206231	-1.605326
H	-0.143507	1.648126	-1.901908
H	-1.805859	1.746349	-1.973993
O	-2.856743	0.080200	1.574763
H	-2.167905	-0.482629	1.952765
H	-3.549967	0.118886	2.243417

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449045
B1	F4	1.402034
B1	F3	1.414132
B1	F2	1.412721
O5	H6	0.964839
H7	O9	0.977209
H8	O15	0.979201
O9	H13	0.979928
H10	O26	1.034167
O11	H14	0.963442
O11	H12	0.976705
O15	H16	0.970842
O17	H18	0.995599
O17	H19	0.964349
O20	H21	0.959811
O20	H22	0.965185
O23	H25	0.991132
O23	H24	0.962679
O26	H28	1.036293
O26	H27	1.027399
O29	H30	0.966519
O29	H31	0.963926

Solvation input


CPCM Dielectric	-0.08421852Eh
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	-1010.60636876	Eh
Nuclear Repulsion	1072.17436432	Eh
Electronic Energy	-2082.78073309	Eh
One Electron Energy	-3536.21925196	Eh
Two Electron Energy	1453.43851888	Eh
Potential Energy	-2014.90079506	Eh
Kinetic Energy	1004.29442630	Eh
Virial Ratio	2.00628495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.85484	4.76635	-2.08849
y	12.28661	-12.60919	-0.32259
z	-10.96335	10.83721	-0.12613
μ [Debye]			5.38103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60636876	Eh
Dispersion correction	-0.01302016	Eh
Final Single Point Energy	-1010.51387505	Eh
CPCM Dielectric	-0.08421852	Eh
Nuclear Repulsion	1072.17436432	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.682674	-1.123095	1.242017
F	-0.282760	-1.605386	2.153435
F	1.840768	-1.922728	1.384110
F	0.188788	-1.280067	-0.062469
O	0.974983	0.279955	1.457370
H	1.299082	0.453809	2.347845
H	-1.799287	1.544869	1.156676
H	3.470259	0.411976	-0.476508
O	-1.026792	2.090026	0.911753
H	-0.999015	2.166496	-0.572745
O	-2.981008	-1.125074	-0.935040
H	-3.074309	-0.737539	-0.044046
H	-0.267347	1.511130	1.137574
H	-2.055898	-1.390391	-0.973755
O	2.918455	1.220193	-0.456033
H	2.304435	1.045822	0.276632
O	1.044677	0.802753	-2.320008
H	1.784065	0.986673	-1.682742
H	0.767996	-0.094107	-2.099006
O	4.245102	-1.219847	-0.244568
H	4.148203	-1.722123	-1.059737
H	3.551809	-1.566296	0.331085
O	-3.015206	1.057405	-2.475215
H	-2.832033	0.777576	-3.379162
H	-3.047412	0.220255	-1.944170
O	-0.950547	2.207066	-1.606260
H	-0.135569	1.652420	-1.899158
H	-1.797981	1.744828	-1.982279
O	-2.858675	0.080588	1.576022
H	-2.179383	-0.486027	1.963613
H	-3.557752	0.125681	2.237448

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449266
B1	F4	1.403655
B1	F3	1.414491
B1	F2	1.412569
O5	H6	0.963437
H7	O9	0.976694
H8	O15	0.978837
O9	H13	0.981261
H10	O26	1.035446
O11	H14	0.963182
O11	H12	0.976094
O15	H16	0.971712
O17	H18	0.993292
O17	H19	0.964237
O20	H21	0.962378
O20	H22	0.965432
O23	H25	0.991900
O23	H24	0.963834
O26	H28	1.035953
O26	H27	1.028402
O29	H30	0.965773
O29	H31	0.963445

Solvation input


CPCM Dielectric	-0.08410234Eh
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	-1010.60665659	Eh
Nuclear Repulsion	1072.67309214	Eh
Electronic Energy	-2083.27974873	Eh
One Electron Energy	-3537.23143241	Eh
Two Electron Energy	1453.95168368	Eh
Potential Energy	-2014.89951213	Eh
Kinetic Energy	1004.29285554	Eh
Virial Ratio	2.00628681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.87627	4.75141	-2.12486
y	12.23402	-12.57641	-0.34240
z	-10.89568	10.78965	-0.10604
μ [Debye]			5.47727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60665659	Eh
Dispersion correction	-0.01303083	Eh
Final Single Point Energy	-1010.51411498	Eh
CPCM Dielectric	-0.08410234	Eh
Nuclear Repulsion	1072.67309214	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.683165	-1.117866	1.233231
F	-0.281157	-1.602114	2.144152
F	1.835330	-1.927528	1.368871
F	0.188014	-1.259707	-0.074611
O	0.981739	0.282702	1.457582
H	1.303611	0.450507	2.349160
H	-1.792977	1.540049	1.154075
H	3.467674	0.414555	-0.468966
O	-1.021918	2.085325	0.907026
H	-0.986071	2.166756	-0.573641
O	-2.982857	-1.125543	-0.927659
H	-3.068152	-0.737733	-0.036138
H	-0.261221	1.507199	1.135768
H	-2.059015	-1.394895	-0.967870
O	2.910084	1.218104	-0.449856
H	2.296979	1.037922	0.283566
O	1.051725	0.807059	-2.321290
H	1.783006	0.986501	-1.675339
H	0.773098	-0.091637	-2.110795
O	4.249344	-1.223441	-0.240755
H	4.124860	-1.703110	-1.068812
H	3.556525	-1.567419	0.337286
O	-3.009116	1.049437	-2.472248
H	-2.835221	0.766955	-3.377958
H	-3.040577	0.213277	-1.938308
O	-0.944948	2.207438	-1.609282
H	-0.132639	1.650171	-1.908675
H	-1.796572	1.747448	-1.977283
O	-2.863390	0.080630	1.579442
H	-2.196641	-0.489643	1.982583
H	-3.572364	0.135445	2.229410

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449507
B1	F4	1.405612
B1	F3	1.414721
B1	F2	1.412158
O5	H6	0.962638
H7	O9	0.976161
H8	O15	0.978245
O9	H13	0.982452
H10	O26	1.037255
O11	H14	0.963147
O11	H12	0.975952
O15	H16	0.972765
O17	H18	0.992081
O17	H19	0.964155
O20	H21	0.965017
O20	H22	0.965635
O23	H25	0.992595
O23	H24	0.964545
O26	H28	1.035509
O26	H27	1.029577
O29	H30	0.965551
O29	H31	0.963383

Solvation input


CPCM Dielectric	-0.08399080Eh
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	-1010.60688932	Eh
Nuclear Repulsion	1073.45210429	Eh
Electronic Energy	-2084.05899361	Eh
One Electron Energy	-3538.79863182	Eh
Two Electron Energy	1454.73963822	Eh
Potential Energy	-2014.89413145	Eh
Kinetic Energy	1004.28724212	Eh
Virial Ratio	2.00629267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.89939	4.73728	-2.16212
y	12.18764	-12.52890	-0.34127
z	-10.79564	10.72729	-0.06835
μ [Debye]			5.56642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60688932	Eh
Dispersion correction	-0.01304982	Eh
Final Single Point Energy	-1010.51422088	Eh
CPCM Dielectric	-0.0839908	Eh
Nuclear Repulsion	1073.45210429	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.682443	-1.115480	1.227482
F	-0.279826	-1.601220	2.138927
F	1.832937	-1.928518	1.355475
F	0.183424	-1.250557	-0.080339
O	0.985669	0.283434	1.456608
H	1.306685	0.447934	2.349375
H	-1.786960	1.536792	1.152609
H	3.465606	0.419164	-0.461696
O	-1.016144	2.081064	0.902930
H	-0.986343	2.161889	-0.574408
O	-2.982976	-1.126156	-0.920745
H	-3.065188	-0.735214	-0.029822
H	-0.255075	1.503126	1.131950
H	-2.059529	-1.397333	-0.961365
O	2.902151	1.218196	-0.442044
H	2.287856	1.030137	0.289309
O	1.057522	0.812860	-2.325369
H	1.786109	0.986690	-1.673748
H	0.776979	-0.087502	-2.124316
O	4.249502	-1.223648	-0.241453
H	4.109754	-1.690737	-1.073740
H	3.558725	-1.567558	0.339136
O	-3.005379	1.044441	-2.467748
H	-2.839084	0.758934	-3.373706
H	-3.036559	0.209719	-1.930854
O	-0.940325	2.206484	-1.610817
H	-0.122419	1.654394	-1.907106
H	-1.786255	1.740712	-1.983352
O	-2.867061	0.082087	1.582194
H	-2.210374	-0.491306	1.997820
H	-3.585552	0.144019	2.221473

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449622
B1	F4	1.406294
B1	F3	1.414585
B1	F2	1.411608
O5	H6	0.962883
H7	O9	0.976078
H8	O15	0.977916
O9	H13	0.982695
H10	O26	1.038388
O11	H14	0.963297
O11	H12	0.976390
O15	H16	0.973448
O17	H18	0.992807
O17	H19	0.964250
O20	H21	0.964574
O20	H22	0.965676
O23	H25	0.992969
O23	H24	0.964328
O26	H28	1.035048
O26	H27	1.030321
O29	H30	0.965796
O29	H31	0.963713

Solvation input


CPCM Dielectric	-0.08402625Eh
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	-1010.60706822	Eh
Nuclear Repulsion	1074.12990566	Eh
Electronic Energy	-2084.73697388	Eh
One Electron Energy	-3540.16055864	Eh
Two Electron Energy	1455.42358477	Eh
Potential Energy	-2014.89395025	Eh
Kinetic Energy	1004.28688204	Eh
Virial Ratio	2.00629321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.90342	4.72216	-2.18126
y	12.16110	-12.51067	-0.34956
z	-10.73060	10.68851	-0.04209
μ [Debye]			5.61609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60706822	Eh
Dispersion correction	-0.01306608	Eh
Final Single Point Energy	-1010.51428571	Eh
CPCM Dielectric	-0.08402625	Eh
Nuclear Repulsion	1074.12990566	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.678497	-1.114662	1.219103
F	-0.278979	-1.600495	2.133745
F	1.827692	-1.931371	1.331548
F	0.168993	-1.241325	-0.085684
O	0.990576	0.281817	1.453756
H	1.311424	0.441919	2.348058
H	-1.777993	1.531351	1.145985
H	3.460273	0.426751	-0.450588
O	-1.005252	2.072220	0.894897
H	-0.976093	2.155531	-0.576447
O	-2.980676	-1.126851	-0.906551
H	-3.061100	-0.732031	-0.016193
H	-0.245239	1.493901	1.126812
H	-2.058067	-1.401687	-0.946932
O	2.889464	1.219972	-0.425476
H	2.269362	1.015517	0.298300
O	1.071352	0.825924	-2.332824
H	1.792347	0.993450	-1.668255
H	0.790691	-0.078543	-2.149784
O	4.249717	-1.222351	-0.244929
H	4.086197	-1.667780	-1.083132
H	3.560578	-1.565206	0.338246
O	-2.998889	1.034645	-2.460832
H	-2.839210	0.742253	-3.364991
H	-3.032030	0.203780	-1.917178
O	-0.931645	2.203944	-1.614384
H	-0.110911	1.655597	-1.913559
H	-1.775111	1.734272	-1.985123
O	-2.873214	0.087074	1.586456
H	-2.233936	-0.491465	2.022527
H	-3.608501	0.160702	2.206063

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450038
B1	F4	1.406452
B1	F3	1.414322
B1	F2	1.410448
O5	H6	0.963510
H7	O9	0.976070
H8	O15	0.977575
O9	H13	0.982780
H10	O26	1.040016
O11	H14	0.963521
O11	H12	0.977286
O15	H16	0.974772
O17	H18	0.994762
O17	H19	0.964539
O20	H21	0.963187
O20	H22	0.965689
O23	H25	0.993476
O23	H24	0.963584
O26	H28	1.034154
O26	H27	1.031404
O29	H30	0.966200
O29	H31	0.964355

Solvation input


CPCM Dielectric	-0.08413089Eh
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	-1010.60732243	Eh
Nuclear Repulsion	1075.25137981	Eh
Electronic Energy	-2085.85870224	Eh
One Electron Energy	-3542.40710866	Eh
Two Electron Energy	1456.54840643	Eh
Potential Energy	-2014.89611733	Eh
Kinetic Energy	1004.28879490	Eh
Virial Ratio	2.00629154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.89081	4.67254	-2.21828
y	12.14278	-12.50221	-0.35943
z	-10.64086	10.63503	-0.00584
μ [Debye]			5.71197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60732243	Eh
Dispersion correction	-0.01309373	Eh
Final Single Point Energy	-1010.51434735	Eh
CPCM Dielectric	-0.08413089	Eh
Nuclear Repulsion	1075.25137981	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.674879	-1.118785	1.219476
F	-0.280707	-1.602891	2.136592
F	1.825492	-1.933470	1.329123
F	0.161805	-1.247983	-0.082531
O	0.988293	0.278059	1.451921
H	1.310191	0.439253	2.345860
H	-1.778254	1.531546	1.143365
H	3.459278	0.429522	-0.448233
O	-1.003583	2.070538	0.893717
H	-0.972269	2.155048	-0.577047
O	-2.979153	-1.127807	-0.901605
H	-3.063367	-0.730271	-0.012647
H	-0.244835	1.490945	1.125739
H	-2.056068	-1.400996	-0.940305
O	2.886805	1.221574	-0.422442
H	2.265920	1.015146	0.300037
O	1.075432	0.829695	-2.335391
H	1.795807	0.998949	-1.670032
H	0.798324	-0.075869	-2.154288
O	4.247889	-1.219186	-0.248806
H	4.088592	-1.665155	-1.084968
H	3.558226	-1.563096	0.332963
O	-2.998469	1.032070	-2.459118
H	-2.835607	0.740089	-3.362450
H	-3.029079	0.201342	-1.915723
O	-0.930204	2.202579	-1.615020
H	-0.109645	1.654972	-1.915793
H	-1.774365	1.732733	-1.983330
O	-2.876083	0.091011	1.586801
H	-2.234996	-0.485364	2.020359
H	-3.609926	0.162660	2.206405

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450321
B1	F4	1.405404
B1	F3	1.414088
B1	F2	1.410179
O5	H6	0.963706
H7	O9	0.976192
H8	O15	0.977618
O9	H13	0.982579
H10	O26	1.039912
O11	H14	0.963440
O11	H12	0.977432
O15	H16	0.974724
O17	H18	0.995133
O17	H19	0.964175
O20	H21	0.960953
O20	H22	0.965590
O23	H25	0.993139
O23	H24	0.963216
O26	H28	1.033932
O26	H27	1.031336
O29	H30	0.964973
O29	H31	0.963103

Solvation input


CPCM Dielectric	-0.08414380Eh
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	-1010.60731183	Eh
Nuclear Repulsion	1075.30899847	Eh
Electronic Energy	-2085.91631030	Eh
One Electron Energy	-3542.50874945	Eh
Two Electron Energy	1456.59243915	Eh
Potential Energy	-2014.90995532	Eh
Kinetic Energy	1004.30264348	Eh
Virial Ratio	2.00627766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84923	4.65093	-2.19830
y	12.18085	-12.53141	-0.35056
z	-10.65205	10.64156	-0.01048
μ [Debye]			5.65830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60731183	Eh
Dispersion correction	-0.0130952	Eh
Final Single Point Energy	-1010.51435704	Eh
CPCM Dielectric	-0.0841438	Eh
Nuclear Repulsion	1075.30899847	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.665276	-1.127151	1.215733
F	-0.284976	-1.609022	2.138284
F	1.816477	-1.942052	1.313958
F	0.142562	-1.253351	-0.081155
O	0.985201	0.269291	1.448689
H	1.308415	0.429321	2.342565
H	-1.774540	1.531049	1.137192
H	3.457139	0.438163	-0.436715
O	-0.995748	2.064470	0.888109
H	-0.961182	2.151133	-0.579569
O	-2.975479	-1.130569	-0.884500
H	-3.063851	-0.726750	0.001695
H	-0.239699	1.481767	1.121488
H	-2.052377	-1.403711	-0.920488
O	2.877542	1.225034	-0.409506
H	2.252128	1.008534	0.306897
O	1.091431	0.843312	-2.342621
H	1.805779	1.010648	-1.668870
H	0.821036	-0.067036	-2.176561
O	4.248756	-1.215059	-0.256406
H	4.072317	-1.639858	-1.100975
H	3.557274	-1.557740	0.323749
O	-2.993739	1.021273	-2.453483
H	-2.829581	0.724836	-3.354891
H	-3.021636	0.193379	-1.906172
O	-0.923248	2.198680	-1.618306
H	-0.101003	1.654884	-1.922739
H	-1.767283	1.726571	-1.981622
O	-2.882517	0.102094	1.589468
H	-2.249361	-0.474192	2.032443
H	-3.624790	0.178926	2.196907

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.451437
B1	F4	1.403950
B1	F3	1.413851
B1	F2	1.409354
O5	H6	0.963894
H7	O9	0.976267
H8	O15	0.977670
O9	H13	0.982659
H10	O26	1.040516
O11	H14	0.963337
O11	H12	0.977866
O15	H16	0.975320
O17	H18	0.996110
O17	H19	0.964066
O20	H21	0.961708
O20	H22	0.965483
O23	H25	0.992842
O23	H24	0.962995
O26	H28	1.033093
O26	H27	1.031737
O29	H30	0.963960
O29	H31	0.962213

Solvation input


CPCM Dielectric	-0.08440327Eh
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	-1010.60731856	Eh
Nuclear Repulsion	1075.70753918	Eh
Electronic Energy	-2086.31485773	Eh
One Electron Energy	-3543.29112059	Eh
Two Electron Energy	1456.97626286	Eh
Potential Energy	-2014.91477185	Eh
Kinetic Energy	1004.30745329	Eh
Virial Ratio	2.00627285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.77081	4.57453	-2.19629
y	12.25848	-12.58417	-0.32569
z	-10.62879	10.61879	-0.01000
μ [Debye]			5.64362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60731856	Eh
Dispersion correction	-0.01310649	Eh
Final Single Point Energy	-1010.51436402	Eh
CPCM Dielectric	-0.08440327	Eh
Nuclear Repulsion	1075.70753918	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.658412	-1.134423	1.213555
F	-0.288595	-1.616402	2.139126
F	1.808986	-1.950939	1.306087
F	0.131484	-1.256009	-0.081598
O	0.980905	0.261987	1.448358
H	1.305106	0.420465	2.341944
H	-1.773285	1.534702	1.135466
H	3.456455	0.444923	-0.432940
O	-0.991233	2.063100	0.886059
H	-0.956225	2.148757	-0.581106
O	-2.972924	-1.133516	-0.874096
H	-3.063699	-0.725245	0.009846
H	-0.238335	1.476202	1.120546
H	-2.049648	-1.406188	-0.906586
O	2.874701	1.229846	-0.402135
H	2.245348	1.005329	0.308713
O	1.102578	0.852612	-2.345734
H	1.811254	1.017234	-1.665106
H	0.837947	-0.062155	-2.192957
O	4.247328	-1.209836	-0.262285
H	4.067775	-1.623281	-1.112099
H	3.556378	-1.557328	0.315569
O	-2.990353	1.013778	-2.451804
H	-2.823667	0.711662	-3.351295
H	-3.020199	0.189027	-1.899834
O	-0.919616	2.195987	-1.620149
H	-0.096142	1.654922	-1.926178
H	-1.763410	1.722703	-1.981090
O	-2.884799	0.111329	1.591074
H	-2.257824	-0.465792	2.043268
H	-3.634369	0.193435	2.189953

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.452272
B1	F4	1.403516
B1	F3	1.413889
B1	F2	1.409187
O5	H6	0.963700
H7	O9	0.976224
H8	O15	0.977492
O9	H13	0.983000
H10	O26	1.040760
O11	H12	0.977895
O11	H14	0.963247
O15	H16	0.975601
O17	H18	0.996281
O17	H19	0.964453
O20	H21	0.961956
O20	H22	0.965442
O23	H24	0.963401
O23	H25	0.992862
O26	H28	1.032601
O26	H27	1.031753
O29	H31	0.962940
O29	H30	0.964700

Solvation input


CPCM Dielectric	-0.08458315Eh
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	-1010.60725340	Eh
Nuclear Repulsion	1075.67406267	Eh
Electronic Energy	-2086.28131608	Eh
One Electron Energy	-3543.23819692	Eh
Two Electron Energy	1456.95688084	Eh
Potential Energy	-2014.91069436	Eh
Kinetic Energy	1004.30344095	Eh
Virial Ratio	2.00627680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71638	4.52282	-2.19356
y	12.31807	-12.63454	-0.31647
z	-10.61619	10.59991	-0.01628
μ [Debye]			5.63346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6072534	Eh
Dispersion correction	-0.01310495	Eh
Final Single Point Energy	-1010.51437932	Eh
CPCM Dielectric	-0.08458315	Eh
Nuclear Repulsion	1075.67406267	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
B	0.658412	-1.134423	1.213555
F	-0.288595	-1.616402	2.139126
F	1.808986	-1.950939	1.306087
F	0.131484	-1.256009	-0.081598
O	0.980905	0.261987	1.448358
H	1.305106	0.420465	2.341944
H	-1.773285	1.534702	1.135466
H	3.456455	0.444923	-0.432940
O	-0.991233	2.063100	0.886059
H	-0.956225	2.148757	-0.581106
O	-2.972924	-1.133516	-0.874096
H	-3.063699	-0.725245	0.009846
H	-0.238335	1.476202	1.120546
H	-2.049648	-1.406188	-0.906586
O	2.874701	1.229846	-0.402135
H	2.245348	1.005329	0.308713
O	1.102578	0.852612	-2.345734
H	1.811254	1.017234	-1.665106
H	0.837947	-0.062155	-2.192957
O	4.247328	-1.209836	-0.262285
H	4.067775	-1.623281	-1.112099
H	3.556378	-1.557328	0.315569
O	-2.990353	1.013778	-2.451804
H	-2.823667	0.711662	-3.351295
H	-3.020199	0.189027	-1.899834
O	-0.919616	2.195987	-1.620149
H	-0.096142	1.654922	-1.926178
H	-1.763410	1.722703	-1.981090
O	-2.884799	0.111329	1.591074
H	-2.257824	-0.465792	2.043268
H	-3.634369	0.193435	2.189953

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.452272
B1	F4	1.403516
B1	F3	1.413889
B1	F2	1.409187
O5	H6	0.963700
H7	O9	0.976224
H8	O15	0.977492
O9	H13	0.983000
H10	O26	1.040760
O11	H12	0.977895
O11	H14	0.963247
O15	H16	0.975601
O17	H18	0.996281
O17	H19	0.964453
O20	H21	0.961956
O20	H22	0.965442
O23	H24	0.963401
O23	H25	0.992862
O26	H28	1.032601
O26	H27	1.031753
O29	H31	0.962940
O29	H30	0.964700

Solvation input


CPCM Dielectric	-0.08458153Eh
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	-1010.60721621	Eh
Nuclear Repulsion	1075.67406267	Eh
Electronic Energy	-2086.28127889	Eh
One Electron Energy	-3543.23617021	Eh
Two Electron Energy	1456.95489133	Eh
Potential Energy	-2014.90827288	Eh
Kinetic Energy	1004.30105667	Eh
Virial Ratio	2.00627915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71638	4.52302	-2.19336
y	12.31807	-12.63451	-0.31644
z	-10.61619	10.60005	-0.01614
μ [Debye]			5.63294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60721621	Eh
Dispersion correction	-0.01310495	Eh
Final Single Point Energy	-1010.51434213	Eh
CPCM Dielectric	-0.08458153	Eh
Nuclear Repulsion	1075.67406267	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF362_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497624
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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