/9H2O/9Agua-solo/basicity/water CONF20

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.300659	-2.554926	-0.580530
H	0.476442	-2.551507	0.395107
H	0.157699	-3.475623	-0.825302
H	1.984989	0.132216	-1.003616
H	1.695806	-1.796500	-1.223154
H	-1.853108	0.144103	0.867264
O	-1.786498	-0.812246	-0.742738
H	-2.558922	-1.219152	-1.148005
O	1.607426	1.018270	-0.632080
H	1.373323	0.848546	0.344833
H	-1.089869	-1.505220	-0.719489
H	0.697513	1.212041	-1.122017
O	2.447200	-1.210282	-1.480244
H	2.460934	-1.213174	-2.441761
O	0.771706	-2.300570	2.020938
H	1.629333	-2.669872	2.247238
O	-1.714832	0.778268	1.594042
H	-1.839831	1.645231	1.174297
O	0.898573	0.479553	1.773655
H	1.276052	1.047614	2.453667
H	-0.084424	0.648332	1.776880
O	-1.936785	3.112494	-0.038760
H	-2.836177	3.297790	-0.329366
H	-1.552720	3.970513	0.168906
O	-0.588827	1.415551	-1.747089
H	-1.071394	0.590370	-1.509328
H	-1.038592	2.110679	-1.224836
H	0.898493	-1.333055	2.043664

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.991352
O1	H3	0.963345
H4	O9	1.032320
H5	O13	0.987086
H6	O17	0.974419
O7	H11	0.982876
O7	H8	0.962524
O9	H10	1.018808
O9	H12	1.051441
O13	H14	0.961619
O15	H16	0.960791
O15	H28	0.976052
O17	H18	0.971306
O19	H20	0.963120
O19	H21	0.997387
O22	H24	0.962719
O22	H23	0.963168
O25	H27	0.978897
O25	H26	0.985051

Solvation input


CPCM Dielectric	-0.13742710Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05109529	Eh
Nuclear Repulsion	629.22615223	Eh
Electronic Energy	-1316.27724752	Eh
One Electron Energy	-2186.65914686	Eh
Two Electron Energy	870.38189933	Eh
Potential Energy	-1369.67951522	Eh
Kinetic Energy	682.62841994	Eh
Virial Ratio	2.00647889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05184	0.41886	-0.63298
y	0.03253	0.45926	0.49179
z	-0.35404	-0.27966	-0.63370
μ [Debye]			2.59723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05109529	Eh
Dispersion correction	-0.01114652	Eh
Final Single Point Energy	-686.97951859	Eh
CPCM Dielectric	-0.1374271	Eh
Nuclear Repulsion	629.22615223	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.300387	-2.555419	-0.576296
H	0.473134	-2.550997	0.401006
H	0.159175	-3.476150	-0.820810
H	1.980608	0.131093	-1.005079
H	1.696842	-1.796568	-1.219498
H	-1.855511	0.146198	0.858985
O	-1.784739	-0.815855	-0.746551
H	-2.556911	-1.222428	-1.151953
O	1.608687	1.017762	-0.629459
H	1.376383	0.845738	0.347103
H	-1.089516	-1.510153	-0.721759
H	0.698077	1.213824	-1.117444
O	2.446391	-1.210527	-1.482641
H	2.448145	-1.210906	-2.446072
O	0.775270	-2.302018	2.029110
H	1.642893	-2.663691	2.235127
O	-1.716594	0.777598	1.588727
H	-1.833574	1.645903	1.167363
O	0.898641	0.478875	1.776004
H	1.270661	1.048362	2.458758
H	-0.086698	0.641996	1.775226
O	-1.938309	3.115976	-0.038104
H	-2.835731	3.309706	-0.328844
H	-1.549611	3.971102	0.173958
O	-0.587696	1.414621	-1.746472
H	-1.071495	0.589508	-1.511292
H	-1.040003	2.108896	-1.223087
H	0.895268	-1.333015	2.046179

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.992462
O1	H3	0.963054
H4	O9	1.032278
H5	O13	0.987174
H6	O17	0.974929
O7	H11	0.982853
O7	H8	0.962238
O9	H10	1.018445
O9	H12	1.051561
O13	H14	0.963433
O15	H16	0.962299
O15	H28	0.976554
O17	H18	0.972207
O19	H20	0.963778
O19	H21	0.998750
O22	H24	0.962963
O22	H23	0.963030
O25	H27	0.980067
O25	H26	0.984978

Solvation input


CPCM Dielectric	-0.13790127Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05127909	Eh
Nuclear Repulsion	629.02422276	Eh
Electronic Energy	-1316.07550185	Eh
One Electron Energy	-2186.23751280	Eh
Two Electron Energy	870.16201095	Eh
Potential Energy	-1369.66751164	Eh
Kinetic Energy	682.61623256	Eh
Virial Ratio	2.00649713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06063	0.42024	-0.64039
y	0.04564	0.46119	0.50683
z	-0.37237	-0.28146	-0.65383
μ [Debye]			2.65914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05127909	Eh
Dispersion correction	-0.01114684	Eh
Final Single Point Energy	-686.97968171	Eh
CPCM Dielectric	-0.13790127	Eh
Nuclear Repulsion	629.02422276	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.298183	-2.558668	-0.559981
H	0.473708	-2.551388	0.418053
H	0.163007	-3.480490	-0.802460
H	1.981654	0.128451	-0.993370
H	1.690407	-1.796840	-1.217804
H	-1.858235	0.147162	0.834478
O	-1.781167	-0.826061	-0.759929
H	-2.551098	-1.234763	-1.166611
O	1.611444	1.016906	-0.620505
H	1.375408	0.847044	0.354734
H	-1.087584	-1.522336	-0.725820
H	0.702999	1.206333	-1.115203
O	2.436411	-1.212043	-1.493916
H	2.403811	-1.199117	-2.460049
O	0.789028	-2.304274	2.050233
H	1.681259	-2.645272	2.200953
O	-1.719261	0.775352	1.568354
H	-1.828624	1.644198	1.142273
O	0.893833	0.474442	1.782799
H	1.253345	1.044547	2.473167
H	-0.093916	0.635317	1.765861
O	-1.939639	3.126800	-0.035258
H	-2.832113	3.345818	-0.324769
H	-1.535911	3.972243	0.190316
O	-0.584787	1.414601	-1.743043
H	-1.069515	0.588467	-1.514101
H	-1.040038	2.105024	-1.214231
H	0.891592	-1.332052	2.058067

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.993686
O1	H3	0.962717
H4	O9	1.032200
H5	O13	0.987293
H6	O17	0.975966
O7	H11	0.983372
O7	H8	0.961884
O9	H10	1.017672
O9	H12	1.051609
O13	H14	0.966769
O15	H16	0.966991
O15	H28	0.977648
O17	H18	0.973858
O19	H20	0.964819
O19	H21	1.000907
O22	H24	0.963667
O22	H23	0.963481
O25	H27	0.981621
O25	H26	0.984821

Solvation input


CPCM Dielectric	-0.13896690Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05147522	Eh
Nuclear Repulsion	628.72633604	Eh
Electronic Energy	-1315.77781126	Eh
One Electron Energy	-2185.57357455	Eh
Two Electron Energy	869.79576329	Eh
Potential Energy	-1369.62251422	Eh
Kinetic Energy	682.57103900	Eh
Virial Ratio	2.00656406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06577	0.42201	-0.64376
y	0.08153	0.46879	0.55033
z	-0.40947	-0.28269	-0.69216
μ [Debye]			2.78019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05147522	Eh
Dispersion correction	-0.01115376	Eh
Final Single Point Energy	-686.97976067	Eh
CPCM Dielectric	-0.1389669	Eh
Nuclear Repulsion	628.72633604	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.297406	-2.561076	-0.555528
H	0.473933	-2.551987	0.421851
H	0.163798	-3.483686	-0.796257
H	1.974677	0.128922	-0.998464
H	1.687116	-1.797881	-1.218282
H	-1.857914	0.145922	0.827057
O	-1.780341	-0.828743	-0.764688
H	-2.549281	-1.239023	-1.171950
O	1.611551	1.016649	-0.617158
H	1.379678	0.841763	0.358236
H	-1.086682	-1.525035	-0.725349
H	0.701499	1.214107	-1.105214
O	2.431076	-1.211916	-1.497043
H	2.392836	-1.197730	-2.462069
O	0.797921	-2.303624	2.051379
H	1.690616	-2.639844	2.197843
O	-1.719927	0.774882	1.560431
H	-1.831348	1.643199	1.134176
O	0.890045	0.473283	1.785254
H	1.246563	1.043628	2.476596
H	-0.097483	0.634165	1.764671
O	-1.938008	3.129646	-0.035161
H	-2.829201	3.356755	-0.322744
H	-1.528661	3.970895	0.196088
O	-0.583070	1.414891	-1.742138
H	-1.066920	0.587744	-1.515017
H	-1.041645	2.104488	-1.216000
H	0.895972	-1.331006	2.061736

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.993234
O1	H3	0.962814
H4	O9	1.032140
H5	O13	0.987187
H6	O17	0.975945
O7	H11	0.983633
O7	H8	0.962009
O9	H10	1.017715
O9	H12	1.051372
O13	H14	0.965888
O15	H16	0.965091
O15	H28	0.977603
O17	H18	0.973695
O19	H20	0.964548
O19	H21	1.000759
O22	H24	0.963712
O22	H23	0.963591
O25	H27	0.981150
O25	H26	0.984818

Solvation input


CPCM Dielectric	-0.13894082Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05155587	Eh
Nuclear Repulsion	628.81543739	Eh
Electronic Energy	-1315.86699326	Eh
One Electron Energy	-2185.75451872	Eh
Two Electron Energy	869.88752546	Eh
Potential Energy	-1369.64394965	Eh
Kinetic Energy	682.59239378	Eh
Virial Ratio	2.00653269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07248	0.42195	-0.65052
y	0.08941	0.47037	0.55977
z	-0.40069	-0.28368	-0.68437
μ [Debye]			2.79007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05155587	Eh
Dispersion correction	-0.0111572	Eh
Final Single Point Energy	-686.97982022	Eh
CPCM Dielectric	-0.13894082	Eh
Nuclear Repulsion	628.81543739	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.296047	-2.565993	-0.550460
H	0.475895	-2.553837	0.425335
H	0.163184	-3.489747	-0.788027
H	1.974094	0.129037	-0.994259
H	1.678863	-1.798902	-1.221376
H	-1.858170	0.143976	0.818192
O	-1.778893	-0.831435	-0.769889
H	-2.547090	-1.242970	-1.177914
O	1.609826	1.016452	-0.614283
H	1.374829	0.843321	0.360914
H	-1.084064	-1.526471	-0.728056
H	0.701524	1.214221	-1.104595
O	2.421595	-1.212079	-1.500603
H	2.381663	-1.195275	-2.463110
O	0.812452	-2.301524	2.049514
H	1.700501	-2.634782	2.200867
O	-1.722335	0.773651	1.550943
H	-1.834357	1.642546	1.127341
O	0.883358	0.472028	1.787033
H	1.238073	1.042352	2.478291
H	-0.103946	0.629561	1.767901
O	-1.933879	3.133620	-0.033108
H	-2.823583	3.364286	-0.320735
H	-1.520853	3.971618	0.200663
O	-0.582773	1.417200	-1.740747
H	-1.066991	0.590103	-1.514446
H	-1.038243	2.107432	-1.215160
H	0.907490	-1.329010	2.062044

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.992305
O1	H3	0.963022
H4	O9	1.031784
H5	O13	0.986904
H6	O17	0.975636
O7	H11	0.983673
O7	H8	0.962274
O9	H10	1.017943
O9	H12	1.050967
O13	H14	0.963482
O15	H16	0.960521
O15	H28	0.977227
O17	H18	0.973122
O19	H20	0.963810
O19	H21	0.999976
O22	H24	0.963058
O22	H23	0.963073
O25	H27	0.979854
O25	H26	0.984768

Solvation input


CPCM Dielectric	-0.13856922Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05161735	Eh
Nuclear Repulsion	629.04785985	Eh
Electronic Energy	-1316.09947720	Eh
One Electron Energy	-2186.21069552	Eh
Two Electron Energy	870.11121832	Eh
Potential Energy	-1369.67064785	Eh
Kinetic Energy	682.61903050	Eh
Virial Ratio	2.00649350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06924	0.42157	-0.64767
y	0.09473	0.47240	0.56713
z	-0.38280	-0.28349	-0.66629
μ [Debye]			2.76700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05161735	Eh
Dispersion correction	-0.01116232	Eh
Final Single Point Energy	-686.97986322	Eh
CPCM Dielectric	-0.13856922	Eh
Nuclear Repulsion	629.04785985	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.294066	-2.571861	-0.539734
H	0.479401	-2.556396	0.434627
H	0.163227	-3.496853	-0.774120
H	1.969484	0.128007	-0.991398
H	1.671021	-1.801234	-1.219811
H	-1.860119	0.140978	0.802884
O	-1.775721	-0.835677	-0.780222
H	-2.542793	-1.248897	-1.188947
O	1.609111	1.015004	-0.607411
H	1.372807	0.839937	0.367184
H	-1.081901	-1.531491	-0.729035
H	0.702020	1.217332	-1.097453
O	2.409476	-1.212772	-1.507036
H	2.355934	-1.191557	-2.468274
O	0.832011	-2.302103	2.056074
H	1.729550	-2.621329	2.185915
O	-1.727641	0.770636	1.536217
H	-1.838655	1.640516	1.114696
O	0.873577	0.468582	1.791414
H	1.223424	1.039846	2.483996
H	-0.112957	0.629319	1.762786
O	-1.928937	3.140564	-0.030633
H	-2.815952	3.382746	-0.317264
H	-1.506796	3.971849	0.210765
O	-0.580129	1.420441	-1.738598
H	-1.063493	0.591801	-1.516483
H	-1.037833	2.109700	-1.215112
H	0.912051	-1.327737	2.067281

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.991951
O1	H3	0.963154
H4	O9	1.031542
H5	O13	0.986966
H6	O17	0.975601
O7	H8	0.962396
O7	H11	0.983953
O9	H10	1.018000
O9	H12	1.050663
O13	H14	0.962962
O15	H16	0.961426
O15	H28	0.977712
O17	H18	0.972983
O19	H20	0.963538
O19	H21	0.999953
O22	H24	0.963074
O22	H23	0.963123
O25	H27	0.979086
O25	H26	0.984693

Solvation input


CPCM Dielectric	-0.13879220Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05172577	Eh
Nuclear Repulsion	629.11014711	Eh
Electronic Energy	-1316.16187289	Eh
One Electron Energy	-2186.30627120	Eh
Two Electron Energy	870.14439832	Eh
Potential Energy	-1369.66614290	Eh
Kinetic Energy	682.61441713	Eh
Virial Ratio	2.00650046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07030	0.42076	-0.64953
y	0.11814	0.47674	0.59488
z	-0.38707	-0.28447	-0.67154
μ [Debye]			2.81525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05172577	Eh
Dispersion correction	-0.01116969	Eh
Final Single Point Energy	-686.97991745	Eh
CPCM Dielectric	-0.1387922	Eh
Nuclear Repulsion	629.11014711	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.288352	-2.589329	-0.511898
H	0.495961	-2.562896	0.457864
H	0.162682	-3.518056	-0.734856
H	1.956566	0.121472	-0.980960
H	1.648745	-1.808602	-1.216860
H	-1.867863	0.134874	0.759639
O	-1.765803	-0.846454	-0.808914
H	-2.529237	-1.264572	-1.219575
O	1.606792	1.009043	-0.589237
H	1.363842	0.831096	0.383138
H	-1.075775	-1.544828	-0.730672
H	0.704497	1.222488	-1.082437
O	2.376780	-1.217062	-1.524672
H	2.282838	-1.179023	-2.483916
O	0.889488	-2.302442	2.070835
H	1.811056	-2.580627	2.151054
O	-1.745672	0.762185	1.497156
H	-1.851175	1.635822	1.081869
O	0.847148	0.460757	1.802933
H	1.180112	1.037717	2.499480
H	-0.140610	0.615441	1.754445
O	-1.916326	3.159728	-0.025154
H	-2.794500	3.440340	-0.308746
H	-1.464910	3.969424	0.242391
O	-0.572766	1.430257	-1.734394
H	-1.055068	0.598333	-1.523811
H	-1.035576	2.117291	-1.214119
H	0.924706	-1.323109	2.081834

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.992088
O1	H3	0.963347
H4	O9	1.031296
H5	O13	0.987270
H6	O17	0.975900
O7	H8	0.962443
O7	H11	0.984879
O9	H10	1.017941
O9	H12	1.050210
O13	H14	0.964583
O15	H16	0.965976
O15	H28	0.980028
O17	H18	0.973055
O19	H20	0.963808
O19	H21	1.000972
O22	H24	0.964865
O22	H23	0.964550
O25	H27	0.978210
O25	H26	0.984407

Solvation input


CPCM Dielectric	-0.13934395Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05192943	Eh
Nuclear Repulsion	629.06344520	Eh
Electronic Energy	-1316.11537464	Eh
One Electron Energy	-2186.16227973	Eh
Two Electron Energy	870.04690509	Eh
Potential Energy	-1369.64053969	Eh
Kinetic Energy	682.58861026	Eh
Virial Ratio	2.00653881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07587	0.41652	-0.65935
y	0.18532	0.48773	0.67305
z	-0.37819	-0.28288	-0.66107
μ [Debye]			2.92556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05192943	Eh
Dispersion correction	-0.01118538	Eh
Final Single Point Energy	-686.97996996	Eh
CPCM Dielectric	-0.13934395	Eh
Nuclear Repulsion	629.0634452	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.289183	-2.589310	-0.514315
H	0.497301	-2.563355	0.455552
H	0.162089	-3.517541	-0.737572
H	1.955306	0.119989	-0.982348
H	1.649597	-1.809528	-1.217601
H	-1.870068	0.134964	0.763362
O	-1.764519	-0.844426	-0.806966
H	-2.528738	-1.261116	-1.217227
O	1.606258	1.007778	-0.590117
H	1.363143	0.829162	0.382061
H	-1.075482	-1.543093	-0.731879
H	0.704131	1.222426	-1.083500
O	2.378197	-1.217882	-1.522890
H	2.288912	-1.181344	-2.481979
O	0.888183	-2.299618	2.067270
H	1.803319	-2.584028	2.158572
O	-1.748337	0.760575	1.502508
H	-1.852203	1.635089	1.088306
O	0.846617	0.461697	1.802080
H	1.180854	1.039709	2.497231
H	-0.140588	0.619493	1.751752
O	-1.915060	3.158545	-0.024080
H	-2.793378	3.433895	-0.308022
H	-1.467868	3.970059	0.239508
O	-0.572645	1.431552	-1.735433
H	-1.054565	0.599541	-1.524862
H	-1.036099	2.118302	-1.214203
H	0.930741	-1.322260	2.077203

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.992285
O1	H3	0.963125
H4	O9	1.031431
H5	O13	0.986967
H6	O17	0.975984
O7	H8	0.962276
O7	H11	0.984147
O9	H10	1.017909
O9	H12	1.050397
O13	H14	0.963929
O15	H16	0.962652
O15	H28	0.978335
O17	H18	0.973204
O19	H20	0.963871
O19	H21	1.001003
O22	H24	0.963335
O22	H23	0.963267
O25	H27	0.978824
O25	H26	0.984291

Solvation input


CPCM Dielectric	-0.13928167Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05190908	Eh
Nuclear Repulsion	629.14764311	Eh
Electronic Energy	-1316.19955219	Eh
One Electron Energy	-2186.32846102	Eh
Two Electron Energy	870.12890883	Eh
Potential Energy	-1369.65984040	Eh
Kinetic Energy	682.60793132	Eh
Virial Ratio	2.00651029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07557	0.41613	-0.65945
y	0.17959	0.48609	0.66568
z	-0.38180	-0.28180	-0.66360
μ [Debye]			2.91849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05190908	Eh
Dispersion correction	-0.01118544	Eh
Final Single Point Energy	-686.97999686	Eh
CPCM Dielectric	-0.13928167	Eh
Nuclear Repulsion	629.14764311	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.286864	-2.605674	-0.492597
H	0.508671	-2.570859	0.474532
H	0.161330	-3.535901	-0.707068
H	1.940262	0.109126	-0.974920
H	1.631270	-1.820330	-1.216832
H	-1.885019	0.129409	0.732860
O	-1.751297	-0.848743	-0.828869
H	-2.513565	-1.266801	-1.240727
O	1.602151	0.998501	-0.576065
H	1.351169	0.817098	0.393514
H	-1.067702	-1.549765	-0.737721
H	0.705548	1.225936	-1.074077
O	2.350772	-1.224570	-1.534843
H	2.234579	-1.176368	-2.490659
O	0.943217	-2.294514	2.073108
H	1.869891	-2.546544	2.136138
O	-1.773227	0.748530	1.479893
H	-1.867858	1.627916	1.072890
O	0.818835	0.457169	1.809711
H	1.140561	1.042856	2.504831
H	-0.168636	0.611929	1.741748
O	-1.899875	3.172466	-0.017395
H	-2.768686	3.475819	-0.299300
H	-1.433310	3.965788	0.264558
O	-0.565076	1.444736	-1.735503
H	-1.045902	0.610201	-1.535201
H	-1.032483	2.128108	-1.211937
H	0.951841	-1.316314	2.082439

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.992849
O1	H3	0.962849
H4	O9	1.031694
H5	O13	0.986785
H6	O17	0.976661
O7	H11	0.983383
O7	H8	0.962004
O9	H10	1.017832
O9	H12	1.050543
O13	H14	0.964058
O15	H16	0.962401
O15	H28	0.978283
O17	H18	0.973615
O19	H20	0.964224
O19	H21	1.001833
O22	H24	0.962570
O22	H23	0.962458
O25	H27	0.979586
O25	H26	0.983750

Solvation input


CPCM Dielectric	-0.13973559Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05194102	Eh
Nuclear Repulsion	629.18177432	Eh
Electronic Energy	-1316.23371535	Eh
One Electron Energy	-2186.34447419	Eh
Two Electron Energy	870.11075884	Eh
Potential Energy	-1369.65710197	Eh
Kinetic Energy	682.60516094	Eh
Virial Ratio	2.00651442

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08708	0.41087	-0.67621
y	0.23361	0.49175	0.72535
z	-0.38013	-0.27791	-0.65804
μ [Debye]			3.02507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05194102	Eh
Dispersion correction	-0.01119877	Eh
Final Single Point Energy	-686.98000956	Eh
CPCM Dielectric	-0.13973559	Eh
Nuclear Repulsion	629.18177432	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF20_orca
O	0.286864	-2.605674	-0.492597
H	0.508671	-2.570859	0.474532
H	0.161330	-3.535901	-0.707068
H	1.940262	0.109126	-0.974920
H	1.631270	-1.820330	-1.216832
H	-1.885019	0.129409	0.732860
O	-1.751297	-0.848743	-0.828869
H	-2.513565	-1.266801	-1.240727
O	1.602151	0.998501	-0.576065
H	1.351169	0.817098	0.393514
H	-1.067702	-1.549765	-0.737721
H	0.705548	1.225936	-1.074077
O	2.350772	-1.224570	-1.534843
H	2.234579	-1.176368	-2.490659
O	0.943217	-2.294514	2.073108
H	1.869891	-2.546544	2.136138
O	-1.773227	0.748530	1.479893
H	-1.867858	1.627916	1.072890
O	0.818835	0.457169	1.809711
H	1.140561	1.042856	2.504831
H	-0.168636	0.611929	1.741748
O	-1.899875	3.172466	-0.017395
H	-2.768686	3.475819	-0.299300
H	-1.433310	3.965788	0.264558
O	-0.565076	1.444736	-1.735503
H	-1.045902	0.610201	-1.535201
H	-1.032483	2.128108	-1.211937
H	0.951841	-1.316314	2.082439

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.992849
O1	H3	0.962849
H4	O9	1.031694
H5	O13	0.986785
H6	O17	0.976661
O7	H11	0.983383
O7	H8	0.962004
O9	H10	1.017832
O9	H12	1.050543
O13	H14	0.964058
O15	H16	0.962401
O15	H28	0.978283
O17	H18	0.973615
O19	H20	0.964224
O19	H21	1.001833
O22	H24	0.962570
O22	H23	0.962458
O25	H27	0.979586
O25	H26	0.983750

Solvation input


CPCM Dielectric	-0.13973597Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.05193186	Eh
Nuclear Repulsion	629.18177432	Eh
Electronic Energy	-1316.23370618	Eh
One Electron Energy	-2186.34374296	Eh
Two Electron Energy	870.11003678	Eh
Potential Energy	-1369.65650832	Eh
Kinetic Energy	682.60457646	Eh
Virial Ratio	2.00651527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08708	0.41091	-0.67617
y	0.23361	0.49175	0.72536
z	-0.38013	-0.27791	-0.65804
μ [Debye]			3.02503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05193186	Eh
Dispersion correction	-0.01119877	Eh
Final Single Point Energy	-686.98000039	Eh
CPCM Dielectric	-0.13973597	Eh
Nuclear Repulsion	629.18177432	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497402
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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 )
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