/7H2O/7H2O-BF3/water CONF134

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.286664	1.961583	1.352171
H	0.963937	1.484662	1.972080
H	0.693666	2.058570	0.401125
H	1.504101	0.696440	3.731317
O	2.132545	-0.207392	-1.706596
H	1.411886	-0.450375	-2.330093
O	-1.733736	0.458619	1.042646
H	-0.532748	1.357868	1.251620
H	1.981321	-0.765833	-0.937201
H	-2.537848	0.988792	1.083739
O	1.913464	0.767362	2.861709
H	1.923811	-0.155360	2.504729
O	1.820804	-1.679882	1.769751
H	2.561620	-1.740241	1.158984
H	1.045953	-1.584841	1.201674
O	1.187728	2.167438	-0.982520
H	1.581304	1.289338	-1.233940
H	0.399356	2.243286	-1.532432
O	0.025693	-0.718328	-3.364028
H	-0.674219	-0.424793	-2.765015
H	-0.090297	-1.672285	-3.411350
B	-1.750969	-0.506206	-0.041656
F	-0.546450	-1.231972	0.009813
F	-2.828564	-1.388191	0.071525
F	-1.832568	0.127093	-1.307349

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.039012
O1	H8	1.022750
O1	H2	1.034620
H4	O11	0.963756
O5	H9	0.962649
O5	H6	0.983432
O7	H10	0.964037
O7	B22	1.451515
O11	H12	0.989423
O13	H14	0.962023
O13	H15	0.965473
O16	H17	0.994572
O16	H18	0.964203
O19	H21	0.962147
O19	H20	0.966880
B22	F25	1.417641
B22	F23	1.407214
B22	F24	1.397111

Solvation input


CPCM Dielectric	-0.08131411Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02190541	Eh
Nuclear Repulsion	798.39188149	Eh
Electronic Energy	-1656.41378691	Eh
One Electron Energy	-2779.51061268	Eh
Two Electron Energy	1123.09682577	Eh
Potential Energy	-1710.74569605	Eh
Kinetic Energy	852.72379064	Eh
Virial Ratio	2.00621317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70306	-15.68931	1.01375
y	6.12790	-5.88400	0.24390
z	2.56305	-1.55119	1.01185
μ [Debye]			3.69307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02190541	Eh
Dispersion correction	-0.0097032	Eh
Final Single Point Energy	-857.94914735	Eh
CPCM Dielectric	-0.08131411	Eh
Nuclear Repulsion	798.39188149	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.286973	1.962782	1.351182
H	0.958941	1.486473	1.977315
H	0.697413	2.046857	0.400796
H	1.506831	0.695721	3.730709
O	2.129948	-0.206805	-1.705343
H	1.411198	-0.450793	-2.330875
O	-1.733868	0.459503	1.042627
H	-0.535797	1.363194	1.252976
H	1.977423	-0.764370	-0.935636
H	-2.538262	0.988475	1.082419
O	1.913378	0.766315	2.859639
H	1.922476	-0.156684	2.503167
O	1.820779	-1.681715	1.769997
H	2.561288	-1.741697	1.157344
H	1.044972	-1.586904	1.202889
O	1.186906	2.170056	-0.983087
H	1.584153	1.294834	-1.239277
H	0.396853	2.244329	-1.531253
O	0.025048	-0.720038	-3.366261
H	-0.672556	-0.422310	-2.766441
H	-0.090186	-1.674867	-3.406578
B	-1.749045	-0.505612	-0.041447
F	-0.543110	-1.229652	0.011512
F	-2.825306	-1.389015	0.070730
F	-1.829765	0.127152	-1.307498

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.038635
O1	H8	1.022791
O1	H2	1.034627
H4	O11	0.963860
O5	H9	0.962596
O5	H6	0.983576
O7	H10	0.963558
O7	B22	1.451514
O11	H12	0.989486
O13	H14	0.962962
O13	H15	0.965649
O16	H17	0.994712
O16	H18	0.964462
O19	H21	0.962602
O19	H20	0.966994
B22	F25	1.417671
B22	F23	1.407593
B22	F24	1.396897

Solvation input


CPCM Dielectric	-0.08126527Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02192384	Eh
Nuclear Repulsion	798.48452011	Eh
Electronic Energy	-1656.50644395	Eh
One Electron Energy	-2779.69379288	Eh
Two Electron Energy	1123.18734894	Eh
Potential Energy	-1710.74116888	Eh
Kinetic Energy	852.71924504	Eh
Virial Ratio	2.00621855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.67976	-15.67179	1.00797
y	6.12103	-5.88037	0.24066
z	2.56686	-1.54586	1.02099
μ [Debye]			3.69773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02192384	Eh
Dispersion correction	-0.00970567	Eh
Final Single Point Energy	-857.94912957	Eh
CPCM Dielectric	-0.08126527	Eh
Nuclear Repulsion	798.48452011	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.287227	1.963936	1.353375
H	0.963960	1.482389	1.970126
H	0.691654	2.058920	0.401581
H	1.504886	0.695051	3.729164
O	2.128169	-0.206388	-1.705097
H	1.410076	-0.450467	-2.331344
O	-1.733667	0.460515	1.042028
H	-0.534681	1.363496	1.253892
H	1.975630	-0.764062	-0.935525
H	-2.538215	0.988915	1.080707
O	1.913919	0.764829	2.859132
H	1.923118	-0.158433	2.503160
O	1.820686	-1.683588	1.770635
H	2.560733	-1.743598	1.156621
H	1.044206	-1.588919	1.204184
O	1.185667	2.170542	-0.982402
H	1.580939	1.292998	-1.233414
H	0.396302	2.243715	-1.531949
O	0.024498	-0.721358	-3.367745
H	-0.672083	-0.421635	-2.767677
H	-0.089722	-1.676722	-3.404092
B	-1.747097	-0.504987	-0.041644
F	-0.540022	-1.227722	0.012734
F	-2.822132	-1.389588	0.069929
F	-1.827104	0.127261	-1.308004

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.038506
O1	H8	1.022721
O1	H2	1.034523
H4	O11	0.963915
O5	H9	0.962554
O5	H6	0.983574
O7	H10	0.963328
O7	B22	1.451454
O11	H12	0.989552
O13	H14	0.963475
O13	H15	0.965790
O16	H17	0.994651
O16	H18	0.964600
O19	H21	0.962854
O19	H20	0.967027
B22	F25	1.417676
B22	F23	1.407953
B22	F24	1.396663

Solvation input


CPCM Dielectric	-0.08123744Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02194599	Eh
Nuclear Repulsion	798.57063643	Eh
Electronic Energy	-1656.59258241	Eh
One Electron Energy	-2779.86015467	Eh
Two Electron Energy	1123.26757226	Eh
Potential Energy	-1710.74031708	Eh
Kinetic Energy	852.71837109	Eh
Virial Ratio	2.00621961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65553	-15.65558	0.99995
y	6.11819	-5.87464	0.24355
z	2.56447	-1.54671	1.01776
μ [Debye]			3.67907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02194599	Eh
Dispersion correction	-0.00970853	Eh
Final Single Point Energy	-857.94911357	Eh
CPCM Dielectric	-0.08123744	Eh
Nuclear Repulsion	798.57063643	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.286558	1.965071	1.352908
H	0.961105	1.486307	1.974354
H	0.693921	2.055275	0.401951
H	1.507924	0.693678	3.729183
O	2.128114	-0.206467	-1.704872
H	1.409319	-0.450434	-2.330141
O	-1.733772	0.461103	1.041709
H	-0.534453	1.363620	1.253636
H	1.974612	-0.762006	-0.933939
H	-2.538706	0.989272	1.080004
O	1.913523	0.764869	2.857694
H	1.922674	-0.158102	2.500794
O	1.819962	-1.684547	1.771175
H	2.560052	-1.745164	1.157769
H	1.043922	-1.590303	1.204099
O	1.185556	2.170640	-0.982583
H	1.581108	1.294228	-1.236785
H	0.394993	2.244331	-1.530230
O	0.024861	-0.721758	-3.366972
H	-0.672920	-0.423915	-2.767512
H	-0.089331	-1.676785	-3.406354
B	-1.746232	-0.504557	-0.041778
F	-0.538879	-1.227020	0.012851
F	-2.820653	-1.389726	0.069811
F	-1.826350	0.127507	-1.308218

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.038461
O1	H8	1.022574
O1	H2	1.034613
H4	O11	0.963884
O5	H9	0.962561
O5	H6	0.983437
O7	H10	0.963508
O7	B22	1.451413
O11	H12	0.989614
O13	H14	0.963159
O13	H15	0.965761
O16	H17	0.994574
O16	H18	0.964540
O19	H21	0.962636
O19	H20	0.966934
B22	F25	1.417672
B22	F23	1.408062
B22	F24	1.396552

Solvation input


CPCM Dielectric	-0.08116511Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02199834	Eh
Nuclear Repulsion	798.63857874	Eh
Electronic Energy	-1656.66057708	Eh
One Electron Energy	-2779.99917421	Eh
Two Electron Energy	1123.33859712	Eh
Potential Energy	-1710.74238664	Eh
Kinetic Energy	852.72038830	Eh
Virial Ratio	2.00621729

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64711	-15.64900	0.99811
y	6.11432	-5.87217	0.24215
z	2.56697	-1.54612	1.02085
μ [Debye]			3.68077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02199834	Eh
Dispersion correction	-0.0097093	Eh
Final Single Point Energy	-857.94914804	Eh
CPCM Dielectric	-0.08116511	Eh
Nuclear Repulsion	798.63857874	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.287334	1.966355	1.353527
H	0.961063	1.485073	1.973977
H	0.694061	2.054651	0.402252
H	1.507869	0.693685	3.727471
O	2.126038	-0.204785	-1.703791
H	1.409580	-0.449161	-2.331682
O	-1.733277	0.462158	1.041336
H	-0.535622	1.367470	1.254772
H	1.971780	-0.762094	-0.934305
H	-2.538799	0.989475	1.078800
O	1.913842	0.762662	2.855994
H	1.921471	-0.161023	2.500883
O	1.820297	-1.687478	1.771187
H	2.559025	-1.746324	1.155958
H	1.042972	-1.592917	1.205846
O	1.183484	2.172714	-0.983068
H	1.580120	1.296626	-1.236650
H	0.392629	2.244548	-1.530526
O	0.024591	-0.724152	-3.369039
H	-0.670872	-0.421413	-2.769161
H	-0.089469	-1.679588	-3.399894
B	-1.744037	-0.503837	-0.041827
F	-0.535772	-1.225059	0.013784
F	-2.817191	-1.390405	0.069216
F	-1.823771	0.127708	-1.308574

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.038339
O1	H8	1.022581
O1	H2	1.034650
H4	O11	0.963869
O5	H9	0.962547
O5	H6	0.983503
O7	H10	0.963500
O7	B22	1.451380
O11	H12	0.989624
O13	H14	0.963166
O13	H15	0.965809
O16	H17	0.994562
O16	H18	0.964532
O19	H21	0.962715
O19	H20	0.967044
B22	F25	1.417693
B22	F23	1.408246
B22	F24	1.396421

Solvation input


CPCM Dielectric	-0.08113207Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02197914	Eh
Nuclear Repulsion	798.72339597	Eh
Electronic Energy	-1656.74537510	Eh
One Electron Energy	-2780.16230275	Eh
Two Electron Energy	1123.41692764	Eh
Potential Energy	-1710.74106282	Eh
Kinetic Energy	852.71908368	Eh
Virial Ratio	2.00621881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62158	-15.63092	0.99066
y	6.11085	-5.86646	0.24439
z	2.57016	-1.54306	1.02710
μ [Debye]			3.67996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02197914	Eh
Dispersion correction	-0.00971173	Eh
Final Single Point Energy	-857.94910863	Eh
CPCM Dielectric	-0.08113207	Eh
Nuclear Repulsion	798.72339597	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.287332	1.966720	1.353923
H	0.962227	1.485088	1.972871
H	0.693137	2.057325	0.402419
H	1.506667	0.692344	3.726673
O	2.126174	-0.204623	-1.703580
H	1.408623	-0.449942	-2.329761
O	-1.733075	0.462465	1.041167
H	-0.534803	1.366871	1.254758
H	1.973029	-0.760796	-0.933032
H	-2.538421	0.990082	1.078425
O	1.913924	0.762901	2.855940
H	1.923170	-0.160288	2.499606
O	1.819578	-1.687400	1.771679
H	2.558757	-1.748634	1.157259
H	1.042864	-1.593320	1.205474
O	1.182877	2.172987	-0.983237
H	1.578870	1.296300	-1.235837
H	0.392422	2.245079	-1.531221
O	0.024849	-0.723635	-3.367972
H	-0.672022	-0.424299	-2.768170
H	-0.088429	-1.678919	-3.403372
B	-1.743952	-0.503734	-0.041759
F	-0.535717	-1.224934	0.013900
F	-2.817077	-1.390337	0.069550
F	-1.823799	0.127662	-1.308562

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.038387
O1	H8	1.022526
O1	H2	1.034674
H4	O11	0.963853
O5	H9	0.962562
O5	H6	0.983445
O7	H10	0.963509
O7	B22	1.451340
O11	H12	0.989615
O13	H14	0.963144
O13	H15	0.965776
O16	H17	0.994584
O16	H18	0.964522
O19	H21	0.962628
O19	H20	0.966951
B22	F25	1.417683
B22	F23	1.408211
B22	F24	1.396443

Solvation input


CPCM Dielectric	-0.08111167Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02202030	Eh
Nuclear Repulsion	798.74649225	Eh
Electronic Energy	-1656.76851254	Eh
One Electron Energy	-2780.21181133	Eh
Two Electron Energy	1123.44329879	Eh
Potential Energy	-1710.74230164	Eh
Kinetic Energy	852.72028134	Eh
Virial Ratio	2.00621744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62197	-15.63031	0.99166
y	6.10703	-5.86726	0.23977
z	2.56635	-1.54379	1.02256
μ [Debye]			3.67157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0220203	Eh
Dispersion correction	-0.00971178	Eh
Final Single Point Energy	-857.94914146	Eh
CPCM Dielectric	-0.08111167	Eh
Nuclear Repulsion	798.74649225	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.287101	1.967479	1.354364
H	0.962585	1.485603	1.972592
H	0.692447	2.059700	0.402826
H	1.509817	0.692125	3.726230
O	2.126042	-0.204359	-1.702643
H	1.409018	-0.449117	-2.329595
O	-1.733486	0.463430	1.040542
H	-0.534088	1.366593	1.254642
H	1.970183	-0.758768	-0.931357
H	-2.539003	0.990803	1.076842
O	1.914189	0.761612	2.854014
H	1.921475	-0.161919	2.498501
O	1.819348	-1.689676	1.771749
H	2.558088	-1.749750	1.156615
H	1.042057	-1.595909	1.206248
O	1.181953	2.173641	-0.983409
H	1.577815	1.297031	-1.236484
H	0.390688	2.245441	-1.530302
O	0.025385	-0.724833	-3.368028
H	-0.671622	-0.424050	-2.769090
H	-0.088036	-1.680199	-3.401196
B	-1.742908	-0.503251	-0.041909
F	-0.533977	-1.223301	0.014808
F	-2.815048	-1.391014	0.069212
F	-1.822608	0.127540	-1.309037

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.038381
O1	H8	1.022428
O1	H2	1.034741
H4	O11	0.963901
O5	H9	0.962571
O5	H6	0.983412
O7	H10	0.963482
O7	B22	1.451296
O11	H12	0.989622
O13	H14	0.963190
O13	H15	0.965798
O16	H17	0.994585
O16	H18	0.964545
O19	H21	0.962647
O19	H20	0.966962
B22	F25	1.417696
B22	F23	1.408262
B22	F24	1.396408

Solvation input


CPCM Dielectric	-0.08105283Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02202134	Eh
Nuclear Repulsion	798.81041469	Eh
Electronic Energy	-1656.83243603	Eh
One Electron Energy	-2780.33655873	Eh
Two Electron Energy	1123.50412270	Eh
Potential Energy	-1710.74156712	Eh
Kinetic Energy	852.71954578	Eh
Virial Ratio	2.00621831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.60805	-15.62145	0.98660
y	6.10713	-5.86237	0.24476
z	2.56775	-1.54243	1.02532
μ [Debye]			3.66985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02202134	Eh
Dispersion correction	-0.00971347	Eh
Final Single Point Energy	-857.94912008	Eh
CPCM Dielectric	-0.08105283	Eh
Nuclear Repulsion	798.81041469	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.287635	1.968334	1.354309
H	0.962594	1.485010	1.972127
H	0.692627	2.059488	0.402623
H	1.508698	0.689928	3.724914
O	2.125192	-0.202966	-1.702113
H	1.408619	-0.448982	-2.329079
O	-1.733394	0.464343	1.040342
H	-0.534864	1.369172	1.254845
H	1.970652	-0.758146	-0.931133
H	-2.539255	0.991237	1.076203
O	1.914043	0.760915	2.853314
H	1.923156	-0.162248	2.496802
O	1.819103	-1.690906	1.772098
H	2.557290	-1.752558	1.156468
H	1.041452	-1.597313	1.207038
O	1.180716	2.174945	-0.983996
H	1.576889	1.298346	-1.236362
H	0.388891	2.245535	-1.530242
O	0.025493	-0.725663	-3.368355
H	-0.670869	-0.424228	-2.768947
H	-0.087227	-1.681216	-3.399340
B	-1.741958	-0.502673	-0.041803
F	-0.532520	-1.221909	0.015184
F	-2.813296	-1.391361	0.069487
F	-1.822061	0.127667	-1.309133

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.038284
O1	H8	1.022445
O1	H2	1.034829
H4	O11	0.963862
O5	H9	0.962558
O5	H6	0.983406
O7	H10	0.963491
O7	B22	1.451286
O11	H12	0.989653
O13	H14	0.963183
O13	H15	0.965812
O16	H17	0.994519
O16	H18	0.964549
O19	H21	0.962677
O19	H20	0.966992
B22	F25	1.417699
B22	F23	1.408293
B22	F24	1.396394

Solvation input


CPCM Dielectric	-0.08104893Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02204057	Eh
Nuclear Repulsion	798.85515354	Eh
Electronic Energy	-1656.87719412	Eh
One Electron Energy	-2780.42469940	Eh
Two Electron Energy	1123.54750528	Eh
Potential Energy	-1710.74175819	Eh
Kinetic Energy	852.71971761	Eh
Virial Ratio	2.00621813

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59868	-15.61302	0.98566
y	6.09967	-5.86061	0.23907
z	2.56686	-1.54032	1.02654
μ [Debye]			3.66799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02204057	Eh
Dispersion correction	-0.00971445	Eh
Final Single Point Energy	-857.94913112	Eh
CPCM Dielectric	-0.08104893	Eh
Nuclear Repulsion	798.85515354	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF134_orca
O	0.287635	1.968334	1.354309
H	0.962594	1.485010	1.972127
H	0.692627	2.059488	0.402623
H	1.508698	0.689928	3.724914
O	2.125192	-0.202966	-1.702113
H	1.408619	-0.448982	-2.329079
O	-1.733394	0.464343	1.040342
H	-0.534864	1.369172	1.254845
H	1.970652	-0.758146	-0.931133
H	-2.539255	0.991237	1.076203
O	1.914043	0.760915	2.853314
H	1.923156	-0.162248	2.496802
O	1.819103	-1.690906	1.772098
H	2.557290	-1.752558	1.156468
H	1.041452	-1.597313	1.207038
O	1.180716	2.174945	-0.983996
H	1.576889	1.298346	-1.236362
H	0.388891	2.245535	-1.530242
O	0.025493	-0.725663	-3.368355
H	-0.670869	-0.424228	-2.768947
H	-0.087227	-1.681216	-3.399340
B	-1.741958	-0.502673	-0.041803
F	-0.532520	-1.221909	0.015184
F	-2.813296	-1.391361	0.069487
F	-1.822061	0.127667	-1.309133

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.038284
O1	H8	1.022445
O1	H2	1.034829
H4	O11	0.963862
O5	H9	0.962558
O5	H6	0.983406
O7	H10	0.963491
O7	B22	1.451286
O11	H12	0.989653
O13	H14	0.963183
O13	H15	0.965812
O16	H17	0.994519
O16	H18	0.964549
O19	H21	0.962677
O19	H20	0.966992
B22	F25	1.417699
B22	F23	1.408293
B22	F24	1.396394

Solvation input


CPCM Dielectric	-0.08104772Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02202937	Eh
Nuclear Repulsion	798.85515354	Eh
Electronic Energy	-1656.87718291	Eh
One Electron Energy	-2780.42451329	Eh
Two Electron Energy	1123.54733037	Eh
Potential Energy	-1710.74155598	Eh
Kinetic Energy	852.71952662	Eh
Virial Ratio	2.00621834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59868	-15.61298	0.98569
y	6.09967	-5.86043	0.23924
z	2.56686	-1.54027	1.02659
μ [Debye]			3.66822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02202937	Eh
Dispersion correction	-0.00971445	Eh
Final Single Point Energy	-857.94911992	Eh
CPCM Dielectric	-0.08104772	Eh
Nuclear Repulsion	798.85515354	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF134_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496363
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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