/7H2O/7H2O-BF3/water CONF133

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.009356	1.247553	1.004588
H	1.602510	0.453834	1.381696
H	1.196753	1.310086	-0.004299
H	1.732802	-1.389154	1.820310
O	-0.802333	2.583825	-2.371763
H	-0.923920	2.315429	-3.289383
O	-1.418418	0.446292	1.126864
H	0.035030	0.964753	1.086472
H	-1.451365	2.057799	-1.882702
H	-2.021208	1.043294	1.581575
O	2.379236	-0.645189	1.834300
H	2.998270	-0.821147	1.089653
O	0.418270	-2.529656	1.647422
H	0.000084	-2.173609	0.854840
H	-0.192365	-2.299089	2.355579
O	1.396540	1.311921	-1.508983
H	1.208042	0.392373	-1.741030
H	0.621238	1.816890	-1.866906
O	3.984359	-0.986527	-0.348918
H	4.776345	-0.458467	-0.205147
H	3.479714	-0.484425	-0.999744
B	-1.997242	-0.174640	-0.050038
F	-3.037508	-1.050950	0.271779
F	-2.521916	0.796333	-0.946267
F	-0.976122	-0.887953	-0.698248

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	1.028047
O1	H2	1.060204
O1	H8	1.017837
H4	O11	0.985676
O5	H9	0.968053
O5	H6	0.963767
O7	B22	1.451100
O7	H10	0.962564
O11	H12	0.984207
O13	H14	0.964280
O13	H15	0.963080
O16	H17	0.966926
O16	H18	0.992066
O19	H20	0.962683
O19	H21	0.964545
B22	F24	1.421724
B22	F25	1.404164
B22	F23	1.397726

Solvation input


CPCM Dielectric	-0.08018162Eh
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	-858.01859992	Eh
Nuclear Repulsion	786.32334565	Eh
Electronic Energy	-1644.34194556	Eh
One Electron Energy	-2755.76289973	Eh
Two Electron Energy	1111.42095417	Eh
Potential Energy	-1710.72392977	Eh
Kinetic Energy	852.70532986	Eh
Virial Ratio	2.00623107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.97952	-18.64452	2.33500
y	3.67128	-2.66897	1.00231
z	1.71521	-2.41781	-0.70260
μ [Debye]			6.70114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01859992	Eh
Dispersion correction	-0.0096436	Eh
Final Single Point Energy	-857.94688563	Eh
CPCM Dielectric	-0.08018162	Eh
Nuclear Repulsion	786.32334565	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.009961	1.250998	1.007737
H	1.603390	0.456987	1.383573
H	1.196247	1.312286	-0.001203
H	1.730246	-1.386319	1.820509
O	-0.805415	2.581630	-2.369271
H	-0.924081	2.317986	-3.287934
O	-1.417360	0.448500	1.126816
H	0.035867	0.966793	1.088781
H	-1.456213	2.053320	-1.884864
H	-2.020862	1.046535	1.579839
O	2.378745	-0.644284	1.832655
H	2.994320	-0.821923	1.084582
O	0.417495	-2.529049	1.643494
H	0.001071	-2.172755	0.850159
H	-0.193857	-2.297091	2.350563
O	1.396935	1.317850	-1.506164
H	1.228311	0.398756	-1.747253
H	0.617175	1.811100	-1.868029
O	3.981255	-0.992213	-0.349403
H	4.771129	-0.462218	-0.200780
H	3.480012	-0.488834	-0.999762
B	-1.996089	-0.176034	-0.047946
F	-3.033887	-1.053448	0.278781
F	-2.523261	0.790917	-0.946815
F	-0.974985	-0.889914	-0.696382

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	1.027822
O1	H2	1.060125
O1	H8	1.017939
H4	O11	0.985553
O5	H9	0.968142
O5	H6	0.963084
O7	B22	1.450874
O7	H10	0.962855
O11	H12	0.984937
O13	H14	0.964228
O13	H15	0.963069
O16	H17	0.965035
O16	H18	0.991094
O19	H20	0.962748
O19	H21	0.963121
B22	F24	1.421573
B22	F25	1.404545
B22	F23	1.397723

Solvation input


CPCM Dielectric	-0.08053214Eh
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	-858.01859521	Eh
Nuclear Repulsion	786.42353683	Eh
Electronic Energy	-1644.44213205	Eh
One Electron Energy	-2755.96776803	Eh
Two Electron Energy	1111.52563598	Eh
Potential Energy	-1710.73328819	Eh
Kinetic Energy	852.71469297	Eh
Virial Ratio	2.00622002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.97659	-18.63119	2.34540
y	3.69290	-2.68570	1.00720
z	1.68373	-2.40477	-0.72104
μ [Debye]			6.74189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01859521	Eh
Dispersion correction	-0.00964322	Eh
Final Single Point Energy	-857.94690801	Eh
CPCM Dielectric	-0.08053214	Eh
Nuclear Repulsion	786.42353683	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.011506	1.259612	1.011563
H	1.602487	0.463474	1.386874
H	1.198868	1.318480	0.002922
H	1.726126	-1.383305	1.812180
O	-0.811636	2.572539	-2.368444
H	-0.929029	2.310010	-3.286810
O	-1.414023	0.451876	1.127685
H	0.036765	0.975191	1.088786
H	-1.462806	2.043676	-1.884885
H	-2.019230	1.051780	1.576653
O	2.374561	-0.641663	1.830496
H	2.991672	-0.817042	1.081633
O	0.413906	-2.527025	1.632627
H	-0.000104	-2.169725	0.838457
H	-0.198223	-2.293201	2.338382
O	1.405308	1.331574	-1.502252
H	1.254035	0.415260	-1.757349
H	0.620096	1.819003	-1.857299
O	3.970856	-1.004911	-0.346296
H	4.759519	-0.473563	-0.195418
H	3.475731	-0.502862	-1.000754
B	-1.992072	-0.181065	-0.042503
F	-3.024520	-1.061878	0.292314
F	-2.523722	0.778475	-0.946311
F	-0.969928	-0.895122	-0.690521

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	1.027583
O1	H2	1.060166
O1	H8	1.018322
H4	O11	0.985310
O5	H9	0.968270
O5	H6	0.962340
O7	B22	1.450550
O7	H10	0.963189
O11	H12	0.986093
O13	H14	0.964248
O13	H15	0.963050
O16	H17	0.963114
O16	H18	0.990052
O19	H20	0.962852
O19	H21	0.962038
B22	F24	1.421351
B22	F25	1.405199
B22	F23	1.397814

Solvation input


CPCM Dielectric	-0.08082982Eh
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	-858.01872933	Eh
Nuclear Repulsion	786.76438358	Eh
Electronic Energy	-1644.78311292	Eh
One Electron Energy	-2756.64746722	Eh
Two Electron Energy	1111.86435430	Eh
Potential Energy	-1710.73845132	Eh
Kinetic Energy	852.71972199	Eh
Virial Ratio	2.00621424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.94784	-18.59116	2.35668
y	3.76167	-2.73366	1.02802
z	1.61767	-2.37069	-0.75302
μ [Debye]			6.80983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01872933	Eh
Dispersion correction	-0.0096485	Eh
Final Single Point Energy	-857.94698177	Eh
CPCM Dielectric	-0.08082982	Eh
Nuclear Repulsion	786.76438358	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.017316	1.294160	1.027575
H	1.603118	0.489892	1.395718
H	1.207206	1.351657	0.020313
H	1.702678	-1.365268	1.794161
O	-0.843074	2.539317	-2.360780
H	-0.950176	2.281832	-3.280404
O	-1.400659	0.468041	1.131359
H	0.041472	1.006045	1.093361
H	-1.490421	1.999502	-1.883851
H	-2.013446	1.074650	1.562813
O	2.358997	-0.631442	1.820107
H	2.969905	-0.812426	1.062731
O	0.397777	-2.517341	1.588631
H	-0.005752	-2.155360	0.790744
H	-0.219644	-2.278901	2.288208
O	1.438548	1.400542	-1.484561
H	1.384230	0.485448	-1.794088
H	0.623858	1.840619	-1.832355
O	3.930249	-1.056747	-0.335110
H	4.714122	-0.520535	-0.173690
H	3.457352	-0.561423	-1.009289
B	-1.973872	-0.202880	-0.019598
F	-2.982644	-1.100012	0.346790
F	-2.526700	0.724958	-0.943581
F	-0.944322	-0.914704	-0.663230

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	1.026616
O1	H2	1.060915
O1	H8	1.019612
H4	O11	0.984849
O5	H9	0.968463
O5	H6	0.960977
O7	B22	1.450314
O7	H10	0.964176
O11	H12	0.989738
O13	H14	0.964619
O13	H15	0.963053
O16	H17	0.967551
O16	H18	0.989115
O19	H20	0.963347
O19	H21	0.960986
B22	F24	1.421354
B22	F25	1.407455
B22	F23	1.398823

Solvation input


CPCM Dielectric	-0.08256869Eh
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	-858.01911325	Eh
Nuclear Repulsion	787.94164316	Eh
Electronic Energy	-1645.96075641	Eh
One Electron Energy	-2759.03206705	Eh
Two Electron Energy	1113.07131064	Eh
Potential Energy	-1710.72406651	Eh
Kinetic Energy	852.70495326	Eh
Virial Ratio	2.00623212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81561	-18.41286	2.40275
y	4.02565	-2.94930	1.07635
z	1.33115	-2.22647	-0.89532
μ [Debye]			7.06846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01911325	Eh
Dispersion correction	-0.00966411	Eh
Final Single Point Energy	-857.94701497	Eh
CPCM Dielectric	-0.08256869	Eh
Nuclear Repulsion	787.94164316	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.015827	1.284954	1.021318
H	1.602676	0.481990	1.390793
H	1.206618	1.346999	0.014115
H	1.706095	-1.369042	1.802509
O	-0.835525	2.549155	-2.362080
H	-0.944959	2.287434	-3.281327
O	-1.403633	0.463489	1.130548
H	0.040348	0.998635	1.091032
H	-1.480141	2.009521	-1.881705
H	-2.015137	1.067220	1.566226
O	2.361699	-0.634089	1.823254
H	2.973038	-0.816991	1.068829
O	0.400412	-2.519499	1.600952
H	-0.005523	-2.157071	0.804492
H	-0.216583	-2.284736	2.302078
O	1.429030	1.385673	-1.490306
H	1.341281	0.470496	-1.772515
H	0.623938	1.837105	-1.845295
O	3.941895	-1.042125	-0.337487
H	4.728824	-0.508862	-0.183180
H	3.461949	-0.549475	-1.010463
B	-1.975883	-0.198455	-0.026037
F	-2.990047	-1.092525	0.329777
F	-2.524298	0.737576	-0.943801
F	-0.945781	-0.907766	-0.669793

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	1.026990
O1	H2	1.060969
O1	H8	1.019018
H4	O11	0.985090
O5	H9	0.968243
O5	H6	0.962023
O7	B22	1.450286
O7	H10	0.963454
O11	H12	0.988102
O13	H14	0.964617
O13	H15	0.963003
O16	H17	0.961712
O16	H18	0.988929
O19	H20	0.963035
O19	H21	0.962262
B22	F24	1.420987
B22	F25	1.406646
B22	F23	1.398032

Solvation input


CPCM Dielectric	-0.08192870Eh
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	-858.01914250	Eh
Nuclear Repulsion	787.86035403	Eh
Electronic Energy	-1645.87949653	Eh
One Electron Energy	-2758.84520910	Eh
Two Electron Energy	1112.96571256	Eh
Potential Energy	-1710.73986946	Eh
Kinetic Energy	852.72072696	Eh
Virial Ratio	2.00621354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82021	-18.44007	2.38014
y	3.95622	-2.90431	1.05191
z	1.41268	-2.26688	-0.85420
μ [Debye]			6.96157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0191425	Eh
Dispersion correction	-0.00966569	Eh
Final Single Point Energy	-857.94710127	Eh
CPCM Dielectric	-0.0819287	Eh
Nuclear Repulsion	787.86035403	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.017119	1.293236	1.024035
H	1.601513	0.486309	1.390462
H	1.210860	1.362374	0.017952
H	1.696717	-1.365563	1.798876
O	-0.845962	2.541991	-2.360667
H	-0.952454	2.275542	-3.279325
O	-1.399678	0.467352	1.132402
H	0.041417	1.007601	1.091704
H	-1.483486	1.995923	-1.878200
H	-2.014775	1.071312	1.562244
O	2.354504	-0.632510	1.821894
H	2.966008	-0.817550	1.068179
O	0.391912	-2.516281	1.592775
H	-0.009692	-2.148708	0.796135
H	-0.227800	-2.283459	2.292097
O	1.435132	1.412225	-1.485328
H	1.371495	0.496442	-1.773135
H	0.622101	1.846302	-1.844510
O	3.932117	-1.055666	-0.334805
H	4.720701	-0.523477	-0.185685
H	3.455657	-0.572582	-1.018410
B	-1.965631	-0.205987	-0.020915
F	-2.971934	-1.107013	0.338550
F	-2.521028	0.721160	-0.943215
F	-0.928709	-0.909354	-0.661055

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	H2	1.061563
O1	H3	1.026898
O1	H8	1.018902
H4	O11	0.985180
O5	H9	0.968195
O5	H6	0.962428
O7	B22	1.450458
O7	H10	0.963263
O11	H12	0.988060
O13	H14	0.964899
O13	H15	0.962964
O16	H17	0.962050
O16	H18	0.989168
O19	H20	0.962978
O19	H21	0.963172
B22	F24	1.420811
B22	F25	1.407022
B22	F23	1.397751

Solvation input


CPCM Dielectric	-0.08222596Eh
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	-858.01935437	Eh
Nuclear Repulsion	788.44078763	Eh
Electronic Energy	-1646.46014200	Eh
One Electron Energy	-2760.01227245	Eh
Two Electron Energy	1113.55213044	Eh
Potential Energy	-1710.74146434	Eh
Kinetic Energy	852.72210996	Eh
Virial Ratio	2.00621216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.73257	-18.35016	2.38242
y	4.02438	-2.97706	1.04732
z	1.34469	-2.23932	-0.89463
μ [Debye]			6.99486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01935437	Eh
Dispersion correction	-0.00967504	Eh
Final Single Point Energy	-857.94713505	Eh
CPCM Dielectric	-0.08222596	Eh
Nuclear Repulsion	788.44078763	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.018890	1.313533	1.031310
H	1.601434	0.497344	1.385184
H	1.215085	1.410015	0.027576
H	1.669924	-1.354388	1.801839
O	-0.870807	2.524088	-2.361116
H	-0.972125	2.241163	-3.276516
O	-1.390372	0.471600	1.139701
H	0.044319	1.026088	1.098340
H	-1.489539	1.964104	-1.869779
H	-2.016055	1.075592	1.553470
O	2.336805	-0.628541	1.816609
H	2.943192	-0.828708	1.063302
O	0.369060	-2.505440	1.579560
H	-0.024215	-2.125588	0.783654
H	-0.258413	-2.282836	2.275405
O	1.446856	1.486213	-1.471035
H	1.439421	0.567313	-1.769764
H	0.615795	1.878596	-1.841946
O	3.911998	-1.093179	-0.335514
H	4.703891	-0.560641	-0.205791
H	3.431911	-0.634864	-1.034896
B	-1.933197	-0.225993	-0.011262
F	-2.921964	-1.145123	0.347039
F	-2.501043	0.681182	-0.945018
F	-0.874784	-0.911904	-0.637938

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	H2	1.063367
O1	H3	1.027270
O1	H8	1.018286
H4	O11	0.985800
O5	H9	0.968413
O5	H6	0.963467
O7	B22	1.451210
O7	H10	0.963063
O11	H12	0.987544
O13	H14	0.965619
O13	H15	0.963055
O16	H17	0.966267
O16	H18	0.991061
O19	H20	0.963078
O19	H21	0.964195
B22	F24	1.420322
B22	F25	1.408345
B22	F23	1.396725

Solvation input


CPCM Dielectric	-0.08257503Eh
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	-858.01991216	Eh
Nuclear Repulsion	790.03146367	Eh
Electronic Energy	-1648.05137582	Eh
One Electron Energy	-2763.19785726	Eh
Two Electron Energy	1115.14648144	Eh
Potential Energy	-1710.72494134	Eh
Kinetic Energy	852.70502919	Eh
Virial Ratio	2.00623297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.42412	-18.08193	2.34219
y	4.19410	-3.16022	1.03388
z	1.22611	-2.19346	-0.96735
μ [Debye]			6.95661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01991216	Eh
Dispersion correction	-0.00970015	Eh
Final Single Point Energy	-857.94712555	Eh
CPCM Dielectric	-0.08257503	Eh
Nuclear Repulsion	790.03146367	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.018782	1.313368	1.031557
H	1.599778	0.496389	1.386084
H	1.216234	1.411690	0.028106
H	1.669823	-1.354288	1.804073
O	-0.871388	2.524916	-2.362097
H	-0.969749	2.240415	-3.277292
O	-1.391317	0.468554	1.139713
H	0.044149	1.026293	1.097624
H	-1.488597	1.962752	-1.871539
H	-2.017438	1.072587	1.552332
O	2.336948	-0.628476	1.816011
H	2.942890	-0.829896	1.063472
O	0.369269	-2.506021	1.589801
H	-0.020970	-2.129022	0.791086
H	-0.261616	-2.282641	2.282326
O	1.444709	1.495145	-1.469527
H	1.435737	0.576291	-1.765282
H	0.613564	1.885969	-1.840293
O	3.911342	-1.096616	-0.340726
H	4.704039	-0.564648	-0.214640
H	3.427526	-0.638623	-1.036910
B	-1.930920	-0.226649	-0.013849
F	-2.920599	-1.146205	0.339442
F	-2.495491	0.680410	-0.949218
F	-0.870642	-0.912072	-0.637787

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	H2	1.063344
O1	H3	1.027409
O1	H8	1.018178
H4	O11	0.985901
O5	H9	0.968309
O5	H6	0.963430
O7	B22	1.450925
O7	H10	0.962880
O11	H12	0.986940
O13	H14	0.965588
O13	H15	0.963071
O16	H17	0.965321
O16	H18	0.990461
O19	H20	0.962941
O19	H21	0.963591
B22	F24	1.420004
B22	F25	1.408294
B22	F23	1.396375

Solvation input


CPCM Dielectric	-0.08259425Eh
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	-858.01989713	Eh
Nuclear Repulsion	789.99909913	Eh
Electronic Energy	-1648.01899626	Eh
One Electron Energy	-2763.12789683	Eh
Two Electron Energy	1115.10890057	Eh
Potential Energy	-1710.73863020	Eh
Kinetic Energy	852.71873306	Eh
Virial Ratio	2.00621678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39541	-18.06256	2.33284
y	4.19678	-3.16733	1.02945
z	1.25528	-2.21460	-0.95932
μ [Debye]			6.92482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01989713	Eh
Dispersion correction	-0.0096975	Eh
Final Single Point Energy	-857.94713432	Eh
CPCM Dielectric	-0.08259425	Eh
Nuclear Repulsion	789.99909913	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF133_orca
O	1.018782	1.313368	1.031557
H	1.599778	0.496389	1.386084
H	1.216234	1.411690	0.028106
H	1.669823	-1.354288	1.804073
O	-0.871388	2.524916	-2.362097
H	-0.969749	2.240415	-3.277292
O	-1.391317	0.468554	1.139713
H	0.044149	1.026293	1.097624
H	-1.488597	1.962752	-1.871539
H	-2.017438	1.072587	1.552332
O	2.336948	-0.628476	1.816011
H	2.942890	-0.829896	1.063472
O	0.369269	-2.506021	1.589801
H	-0.020970	-2.129022	0.791086
H	-0.261616	-2.282641	2.282326
O	1.444709	1.495145	-1.469527
H	1.435737	0.576291	-1.765282
H	0.613564	1.885969	-1.840293
O	3.911342	-1.096616	-0.340726
H	4.704039	-0.564648	-0.214640
H	3.427526	-0.638623	-1.036910
B	-1.930920	-0.226649	-0.013849
F	-2.920599	-1.146205	0.339442
F	-2.495491	0.680410	-0.949218
F	-0.870642	-0.912072	-0.637787

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	H2	1.063344
O1	H3	1.027409
O1	H8	1.018178
H4	O11	0.985901
O5	H9	0.968309
O5	H6	0.963430
O7	B22	1.450925
O7	H10	0.962880
O11	H12	0.986940
O13	H14	0.965588
O13	H15	0.963071
O16	H17	0.965321
O16	H18	0.990461
O19	H20	0.962941
O19	H21	0.963591
B22	F24	1.420004
B22	F25	1.408294
B22	F23	1.396375

Solvation input


CPCM Dielectric	-0.08259330Eh
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	-858.01985484	Eh
Nuclear Repulsion	789.99909913	Eh
Electronic Energy	-1648.01895397	Eh
One Electron Energy	-2763.12531941	Eh
Two Electron Energy	1115.10636544	Eh
Potential Energy	-1710.73582766	Eh
Kinetic Energy	852.71597282	Eh
Virial Ratio	2.00621999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39541	-18.06259	2.33282
y	4.19678	-3.16722	1.02956
z	1.25528	-2.21467	-0.95940
μ [Debye]			6.92494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01985484	Eh
Dispersion correction	-0.0096975	Eh
Final Single Point Energy	-857.94709202	Eh
CPCM Dielectric	-0.0825933	Eh
Nuclear Repulsion	789.99909913	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF133_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496337
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