/9H2O/9Agua-solo/basicity/water CONF203

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF203_orca
O	-1.811966	-1.839882	0.337770
H	-2.301480	-2.176665	-0.451070
H	-1.993796	-2.471344	1.042449
H	0.424924	1.172188	1.500954
H	1.862430	0.393424	-2.774055
H	-0.038608	-1.779502	0.053500
O	3.594111	0.959157	-0.124041
H	3.040791	0.739420	0.647026
O	-0.312664	1.839294	1.269944
H	-1.218209	1.329666	1.243428
H	4.227096	0.230967	-0.179128
H	-0.121228	2.182341	0.311741
O	1.570309	0.440201	-1.857793
H	2.379087	0.630677	-1.325996
O	1.571165	0.169627	1.707686
H	1.646796	-0.165020	2.608257
O	0.932938	-1.703332	-0.033162
H	1.075191	-1.129475	-0.804732
O	-2.501362	0.616576	1.148246
H	-2.297637	-0.304271	0.847591
H	-2.868308	0.520292	2.035604
O	-3.108106	-2.752616	-1.837372
H	-2.982957	-3.707520	-1.862943
H	-4.055461	-2.641344	-1.702144
O	0.166758	2.596571	-1.090161
H	0.821188	3.305876	-1.051717
H	0.655234	1.821706	-1.468000
H	1.336451	-0.610292	1.129528

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	0.987581
O1	H3	0.963524
H4	O9	1.020996
H5	O13	0.962839
H6	O17	0.978373
O7	H8	0.974162
O7	H11	0.966419
O9	H10	1.039440
O9	H12	1.035607
O13	H14	0.986515
O15	H28	0.998815
O15	H16	0.963710
O17	H18	0.972043
O19	H20	0.989877
O19	H21	0.965051
O22	H23	0.963409
O22	H24	0.963405
O25	H26	0.965852
O25	H27	0.990852

Solvation input


CPCM Dielectric	-0.14252877Eh
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	-687.04245332	Eh
Nuclear Repulsion	599.73360793	Eh
Electronic Energy	-1286.77606125	Eh
One Electron Energy	-2128.42535251	Eh
Two Electron Energy	841.64929126	Eh
Potential Energy	-1369.64699083	Eh
Kinetic Energy	682.60453751	Eh
Virial Ratio	2.00650144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51462	-0.51186	-1.02647
y	-2.76807	0.40581	-2.36227
z	0.67110	0.38705	1.05815
μ [Debye]			7.07772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04245332	Eh
Dispersion correction	-0.01013048	Eh
Final Single Point Energy	-686.97555244	Eh
CPCM Dielectric	-0.14252877	Eh
Nuclear Repulsion	599.73360793	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF203_orca
O	-1.812569	-1.840041	0.336619
H	-2.301383	-2.175238	-0.453715
H	-1.994997	-2.473289	1.039250
H	0.423735	1.171615	1.500003
H	1.865223	0.393427	-2.773068
H	-0.040921	-1.778753	0.053547
O	3.594433	0.959769	-0.122479
H	3.041374	0.738729	0.647622
O	-0.313490	1.838787	1.268777
H	-1.218810	1.329649	1.242458
H	4.221589	0.231159	-0.181191
H	-0.121239	2.181472	0.310893
O	1.572209	0.440623	-1.857201
H	2.380803	0.628941	-1.324606
O	1.570643	0.169745	1.706794
H	1.645604	-0.164468	2.607529
O	0.930769	-1.703430	-0.032715
H	1.074009	-1.130054	-0.804339
O	-2.500945	0.615209	1.149245
H	-2.296859	-0.304908	0.848000
H	-2.864440	0.518103	2.036627
O	-3.107090	-2.750369	-1.838671
H	-2.981689	-3.704983	-1.859042
H	-4.052949	-2.639605	-1.695928
O	0.167176	2.593858	-1.090880
H	0.814525	3.307624	-1.053757
H	0.661500	1.823747	-1.467236
H	1.336483	-0.610594	1.128818

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	0.987889
O1	H3	0.963314
H4	O9	1.020825
H5	O13	0.962755
H6	O17	0.978415
O7	H8	0.973544
O7	H11	0.963143
O9	H10	1.038999
O9	H12	1.035343
O13	H14	0.986380
O15	H28	0.998907
O15	H16	0.963660
O17	H18	0.971947
O19	H20	0.989452
O19	H21	0.963849
O22	H23	0.963031
O22	H24	0.962961
O25	H26	0.964314
O25	H27	0.989480

Solvation input


CPCM Dielectric	-0.14263444Eh
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	-687.04247957	Eh
Nuclear Repulsion	599.91187578	Eh
Electronic Energy	-1286.95435535	Eh
One Electron Energy	-2128.76341061	Eh
Two Electron Energy	841.80905525	Eh
Potential Energy	-1369.67156530	Eh
Kinetic Energy	682.62908573	Eh
Virial Ratio	2.00646529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51449	-0.51363	-1.02812
y	-2.76435	0.40466	-2.35969
z	0.67524	0.38633	1.06157
μ [Debye]			7.07703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04247957	Eh
Dispersion correction	-0.01013555	Eh
Final Single Point Energy	-686.97558097	Eh
CPCM Dielectric	-0.14263444	Eh
Nuclear Repulsion	599.91187578	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF203_orca
O	-1.812391	-1.840662	0.335528
H	-2.300811	-2.174857	-0.455870
H	-1.995375	-2.475323	1.036641
H	0.424201	1.173321	1.498729
H	1.870221	0.394425	-2.772711
H	-0.043288	-1.779553	0.053729
O	3.594752	0.959656	-0.120748
H	3.040957	0.739658	0.648767
O	-0.314362	1.838785	1.267257
H	-1.218253	1.327776	1.241640
H	4.218323	0.229600	-0.180523
H	-0.122531	2.181229	0.309380
O	1.575721	0.441419	-1.857367
H	2.382794	0.633261	-1.323969
O	1.569792	0.169494	1.705440
H	1.643916	-0.164205	2.606410
O	0.928518	-1.703431	-0.032762
H	1.071402	-1.130206	-0.804406
O	-2.500310	0.612981	1.150994
H	-2.296438	-0.306604	0.848687
H	-2.861009	0.515028	2.038986
O	-3.105382	-2.746617	-1.837590
H	-2.980071	-3.701154	-1.856827
H	-4.050334	-2.636181	-1.689433
O	0.167217	2.593186	-1.091924
H	0.815423	3.305337	-1.057350
H	0.657492	1.821009	-1.467772
H	1.332532	-0.610639	1.128283

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	0.988206
O1	H3	0.963243
H4	O9	1.020734
H5	O13	0.962701
H6	O17	0.978612
O7	H8	0.973263
O7	H11	0.961975
O9	H10	1.038656
O9	H12	1.035179
O13	H14	0.986247
O15	H28	0.999005
O15	H16	0.963637
O17	H18	0.971822
O19	H20	0.989237
O19	H21	0.963446
O22	H23	0.962919
O22	H24	0.962850
O25	H26	0.963600
O25	H27	0.988883

Solvation input


CPCM Dielectric	-0.14267177Eh
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	-687.04250843	Eh
Nuclear Repulsion	600.05904971	Eh
Electronic Energy	-1287.10155814	Eh
One Electron Energy	-2129.04279184	Eh
Two Electron Energy	841.94123370	Eh
Potential Energy	-1369.67770888	Eh
Kinetic Energy	682.63520045	Eh
Virial Ratio	2.00645632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52070	-0.51646	-1.03716
y	-2.76604	0.40339	-2.36266
z	0.67683	0.38462	1.06145
μ [Debye]			7.09181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04250843	Eh
Dispersion correction	-0.01014095	Eh
Final Single Point Energy	-686.97559028	Eh
CPCM Dielectric	-0.14267177	Eh
Nuclear Repulsion	600.05904971	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF203_orca
O	-1.812391	-1.840662	0.335528
H	-2.300811	-2.174857	-0.455870
H	-1.995375	-2.475323	1.036641
H	0.424201	1.173321	1.498729
H	1.870221	0.394425	-2.772711
H	-0.043288	-1.779553	0.053729
O	3.594752	0.959656	-0.120748
H	3.040957	0.739658	0.648767
O	-0.314362	1.838785	1.267257
H	-1.218253	1.327776	1.241640
H	4.218323	0.229600	-0.180523
H	-0.122531	2.181229	0.309380
O	1.575721	0.441419	-1.857367
H	2.382794	0.633261	-1.323969
O	1.569792	0.169494	1.705440
H	1.643916	-0.164205	2.606410
O	0.928518	-1.703431	-0.032762
H	1.071402	-1.130206	-0.804406
O	-2.500310	0.612981	1.150994
H	-2.296438	-0.306604	0.848687
H	-2.861009	0.515028	2.038986
O	-3.105382	-2.746617	-1.837590
H	-2.980071	-3.701154	-1.856827
H	-4.050334	-2.636181	-1.689433
O	0.167217	2.593186	-1.091924
H	0.815423	3.305337	-1.057350
H	0.657492	1.821009	-1.467772
H	1.332532	-0.610639	1.128283

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	0.988206
O1	H3	0.963243
H4	O9	1.020734
H5	O13	0.962701
H6	O17	0.978612
O7	H8	0.973263
O7	H11	0.961975
O9	H10	1.038656
O9	H12	1.035179
O13	H14	0.986247
O15	H28	0.999005
O15	H16	0.963637
O17	H18	0.971822
O19	H20	0.989237
O19	H21	0.963446
O22	H23	0.962919
O22	H24	0.962850
O25	H26	0.963600
O25	H27	0.988883

Solvation input


CPCM Dielectric	-0.14267204Eh
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	-687.04249327	Eh
Nuclear Repulsion	600.05904971	Eh
Electronic Energy	-1287.10154298	Eh
One Electron Energy	-2129.04207432	Eh
Two Electron Energy	841.94053134	Eh
Potential Energy	-1369.67664773	Eh
Kinetic Energy	682.63415445	Eh
Virial Ratio	2.00645784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52070	-0.51649	-1.03720
y	-2.76604	0.40328	-2.36277
z	0.67683	0.38453	1.06136
μ [Debye]			7.09199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04249327	Eh
Dispersion correction	-0.01014095	Eh
Final Single Point Energy	-686.97557512	Eh
CPCM Dielectric	-0.14267204	Eh
Nuclear Repulsion	600.05904971	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF203_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497404
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 )

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