/9H2O/9Agua-solo/basicity/water CONF143

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF143_orca
O	0.271287	-4.111695	-0.503571
H	-0.242682	-4.424927	-1.254709
H	-0.176764	-4.483225	0.262525
H	2.629678	-0.331192	-0.245557
H	-1.001915	3.700536	1.736597
H	-2.408628	-0.166839	1.139112
O	-2.705820	1.384204	0.307251
H	-3.578718	1.695210	0.048444
O	1.869850	-0.132885	0.393666
H	1.055387	-0.736310	0.131843
H	-2.195955	1.264221	-0.523189
H	1.562488	0.847705	0.228630
O	-0.826106	2.756898	1.791641
H	-1.578411	2.338567	1.326206
O	3.794696	-0.618504	-1.260835
H	4.443969	-1.181527	-0.826949
O	-2.055329	-0.990611	1.532313
H	-1.586387	-0.694991	2.319942
O	-0.134933	-1.454559	-0.279286
H	0.015331	-2.424016	-0.388017
H	-0.834578	-1.348346	0.414787
O	-0.972416	0.907312	-1.740723
H	-0.706571	0.010663	-1.477402
H	-1.251206	0.838133	-2.658471
O	1.021430	2.183463	-0.091106
H	0.402158	2.431733	0.640064
H	0.428937	1.964163	-0.829922
H	4.255993	0.213217	-1.408551

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	H3	0.962126
O1	H2	0.962542
H4	O9	1.012556
H5	O13	0.961453
H6	O17	0.978789
O7	H11	0.981829
O7	H8	0.962111
O9	H12	1.040800
O9	H10	1.046911
O13	H14	0.978567
O15	H16	0.962708
O15	H28	0.962484
O17	H18	0.963150
O19	H20	0.987040
O19	H21	0.991222
O22	H23	0.971592
O22	H24	0.961650
O25	H27	0.972106
O25	H26	0.989821

Solvation input


CPCM Dielectric	-0.13833685Eh
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	-687.03755299	Eh
Nuclear Repulsion	596.73558200	Eh
Electronic Energy	-1283.77313500	Eh
One Electron Energy	-2122.55811154	Eh
Two Electron Energy	838.78497654	Eh
Potential Energy	-1369.67745703	Eh
Kinetic Energy	682.63990403	Eh
Virial Ratio	2.00644212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09389	0.91097	-0.18292
y	-0.26966	-0.37477	-0.64443
z	-1.38965	-0.29896	-1.68862
μ [Debye]			4.61753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03755299	Eh
Dispersion correction	-0.0100295	Eh
Final Single Point Energy	-686.97181695	Eh
CPCM Dielectric	-0.13833685	Eh
Nuclear Repulsion	596.735582	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF143_orca
O	0.271911	-4.109252	-0.505922
H	-0.244797	-4.422282	-1.255620
H	-0.173167	-4.484038	0.261271
H	2.628851	-0.330389	-0.244434
H	-1.001904	3.704946	1.731654
H	-2.406585	-0.166113	1.140811
O	-2.701773	1.384020	0.309544
H	-3.575913	1.693657	0.052178
O	1.868056	-0.131883	0.393692
H	1.053667	-0.735304	0.131199
H	-2.193823	1.263145	-0.521948
H	1.560951	0.848794	0.228256
O	-0.824808	2.761074	1.791776
H	-1.576093	2.339261	1.328137
O	3.794308	-0.619782	-1.258530
H	4.444396	-1.182091	-0.822616
O	-2.057110	-0.993068	1.530678
H	-1.587630	-0.703206	2.319657
O	-0.136110	-1.453724	-0.280815
H	0.015040	-2.423389	-0.390242
H	-0.835866	-1.348983	0.413454
O	-0.971971	0.905840	-1.740425
H	-0.704145	0.009631	-1.476835
H	-1.252508	0.835762	-2.658479
O	1.020220	2.184278	-0.091838
H	0.401755	2.434608	0.639456
H	0.427106	1.964283	-0.830082
H	4.257222	0.212048	-1.409905

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	H3	0.962883
O1	H2	0.962820
H4	O9	1.012629
H5	O13	0.962222
H6	O17	0.978766
O7	H11	0.981837
O7	H8	0.962410
O9	H12	1.040870
O9	H10	1.047019
O13	H14	0.978426
O15	H16	0.963757
O15	H28	0.963922
O17	H18	0.962766
O19	H20	0.987457
O19	H21	0.991281
O22	H23	0.971803
O22	H24	0.962515
O25	H27	0.972207
O25	H26	0.989927

Solvation input


CPCM Dielectric	-0.13837751Eh
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	-687.03763718	Eh
Nuclear Repulsion	596.80221234	Eh
Electronic Energy	-1283.83984952	Eh
One Electron Energy	-2122.69918057	Eh
Two Electron Energy	838.85933105	Eh
Potential Energy	-1369.66536157	Eh
Kinetic Energy	682.62772440	Eh
Virial Ratio	2.00646020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09034	0.91026	-0.18008
y	-0.27845	-0.37672	-0.65517
z	-1.38713	-0.29908	-1.68622
μ [Debye]			4.62090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03763718	Eh
Dispersion correction	-0.0100318	Eh
Final Single Point Energy	-686.97182997	Eh
CPCM Dielectric	-0.13837751	Eh
Nuclear Repulsion	596.80221234	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF143_orca
O	0.271911	-4.109252	-0.505922
H	-0.244797	-4.422282	-1.255620
H	-0.173167	-4.484038	0.261271
H	2.628851	-0.330389	-0.244434
H	-1.001904	3.704946	1.731654
H	-2.406585	-0.166113	1.140811
O	-2.701773	1.384020	0.309544
H	-3.575913	1.693657	0.052178
O	1.868056	-0.131883	0.393692
H	1.053667	-0.735304	0.131199
H	-2.193823	1.263145	-0.521948
H	1.560951	0.848794	0.228256
O	-0.824808	2.761074	1.791776
H	-1.576093	2.339261	1.328137
O	3.794308	-0.619782	-1.258530
H	4.444396	-1.182091	-0.822616
O	-2.057110	-0.993068	1.530678
H	-1.587630	-0.703206	2.319657
O	-0.136110	-1.453724	-0.280815
H	0.015040	-2.423389	-0.390242
H	-0.835866	-1.348983	0.413454
O	-0.971971	0.905840	-1.740425
H	-0.704145	0.009631	-1.476835
H	-1.252508	0.835762	-2.658479
O	1.020220	2.184278	-0.091838
H	0.401755	2.434608	0.639456
H	0.427106	1.964283	-0.830082
H	4.257222	0.212048	-1.409905

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	H3	0.962883
O1	H2	0.962820
H4	O9	1.012629
H5	O13	0.962222
H6	O17	0.978766
O7	H11	0.981837
O7	H8	0.962410
O9	H12	1.040870
O9	H10	1.047019
O13	H14	0.978426
O15	H16	0.963757
O15	H28	0.963922
O17	H18	0.962766
O19	H20	0.987457
O19	H21	0.991281
O22	H23	0.971803
O22	H24	0.962515
O25	H27	0.972207
O25	H26	0.989927

Solvation input


CPCM Dielectric	-0.13837794Eh
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	-687.03768434	Eh
Nuclear Repulsion	596.80221234	Eh
Electronic Energy	-1283.83989668	Eh
One Electron Energy	-2122.70169707	Eh
Two Electron Energy	838.86180039	Eh
Potential Energy	-1369.66849525	Eh
Kinetic Energy	682.63081091	Eh
Virial Ratio	2.00645572

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09034	0.91020	-0.18014
y	-0.27845	-0.37682	-0.65527
z	-1.38713	-0.29886	-1.68600
μ [Debye]			4.62049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03768434	Eh
Dispersion correction	-0.0100318	Eh
Final Single Point Energy	-686.97187713	Eh
CPCM Dielectric	-0.13837794	Eh
Nuclear Repulsion	596.80221234	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF143_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497362
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 )

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