/9H2O/9Agua-solo/basicity/water CONF24

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF24_orca
O	-0.031545	-1.183248	2.613017
H	0.094957	-1.449924	3.529026
H	-0.756649	-1.748372	2.256236
H	0.675477	1.561349	1.062306
H	-0.657573	-2.132189	-1.504578
H	-2.155893	-2.113068	0.661408
O	-1.937237	0.576890	-0.516217
H	-1.738620	1.298738	-1.120399
O	1.513614	1.499811	0.496648
H	1.703965	0.476392	0.449275
H	-1.594197	0.878478	0.344505
H	1.277089	1.834686	-0.460015
O	-0.192409	-1.296973	-1.390900
H	-0.864316	-0.654411	-1.054872
O	-0.654866	1.309339	1.878676
H	-0.481014	0.430050	2.296690
O	-2.002656	-2.623404	1.464744
H	-2.801664	-2.485810	1.985248
O	1.767608	-1.005756	0.475021
H	1.288970	-1.197391	1.306048
H	1.113537	-1.233965	-0.223991
O	0.944262	0.176213	-3.399315
H	0.283052	0.315783	-4.084269
H	0.527471	-0.455308	-2.777138
O	0.908113	2.309910	-1.800225
H	0.938332	1.542328	-2.430204
H	1.582487	2.925522	-2.109155
H	-0.864770	1.923868	2.589691

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	0.962388
O1	H3	0.986120
H4	O9	1.013030
H5	O13	0.962749
H6	O17	0.963988
O7	H8	0.962055
O7	H11	0.974410
O9	H10	1.042048
O9	H12	1.040812
O13	H14	0.988564
O15	H16	0.988994
O15	H28	0.962937
O17	H18	0.963468
O19	H21	0.984127
O19	H20	0.977969
O22	H24	0.979611
O22	H23	0.962206
O25	H26	0.993463
O25	H27	0.963948

Solvation input


CPCM Dielectric	-0.14733029Eh
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	-687.04417548	Eh
Nuclear Repulsion	626.47721151	Eh
Electronic Energy	-1313.52138699	Eh
One Electron Energy	-2180.38695646	Eh
Two Electron Energy	866.86556947	Eh
Potential Energy	-1369.65524647	Eh
Kinetic Energy	682.61107099	Eh
Virial Ratio	2.00649433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55950	0.21656	-2.34294
y	0.17996	0.43692	0.61688
z	0.90394	0.41696	1.32090
μ [Debye]			7.01402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04417548	Eh
Dispersion correction	-0.01127826	Eh
Final Single Point Energy	-686.97609892	Eh
CPCM Dielectric	-0.14733029	Eh
Nuclear Repulsion	626.47721151	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF24_orca
O	-0.031594	-1.181750	2.614178
H	0.094741	-1.447916	3.530485
H	-0.754592	-1.749483	2.256697
H	0.677383	1.561433	1.063624
H	-0.658298	-2.134875	-1.505307
H	-2.144941	-2.124847	0.657618
O	-1.937764	0.576858	-0.517531
H	-1.739260	1.297675	-1.124083
O	1.515055	1.499640	0.497325
H	1.701945	0.475776	0.445592
H	-1.591817	0.880639	0.340865
H	1.278281	1.837745	-0.458478
O	-0.194747	-1.298850	-1.389963
H	-0.868122	-0.656842	-1.055932
O	-0.654185	1.310220	1.878645
H	-0.482717	0.430046	2.296008
O	-2.001210	-2.624742	1.468895
H	-2.804500	-2.479215	1.979939
O	1.766097	-1.006093	0.474505
H	1.287523	-1.197401	1.305682
H	1.111640	-1.233557	-0.224366
O	0.941687	0.176811	-3.396178
H	0.278454	0.318397	-4.079095
H	0.526025	-0.455045	-2.773458
O	0.912109	2.312091	-1.798636
H	0.934830	1.544484	-2.429191
H	1.588635	2.923619	-2.110276
H	-0.865036	1.924647	2.589910

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	0.962509
O1	H3	0.986326
H4	O9	1.013019
H5	O13	0.962872
H6	O17	0.963703
O7	H8	0.962749
O7	H11	0.974067
O9	H10	1.042066
O9	H12	1.041123
O13	H14	0.988527
O15	H16	0.989090
O15	H28	0.963264
O17	H18	0.963130
O19	H21	0.984111
O19	H20	0.978002
O22	H24	0.979692
O22	H23	0.962445
O25	H26	0.993648
O25	H27	0.963729

Solvation input


CPCM Dielectric	-0.14746400Eh
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	-687.04416856	Eh
Nuclear Repulsion	626.45336081	Eh
Electronic Energy	-1313.49752938	Eh
One Electron Energy	-2180.33305043	Eh
Two Electron Energy	866.83552105	Eh
Potential Energy	-1369.65306896	Eh
Kinetic Energy	682.60890040	Eh
Virial Ratio	2.00649752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56088	0.21588	-2.34499
y	0.17629	0.43525	0.61154
z	0.87892	0.41448	1.29340
μ [Debye]			6.98225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04416856	Eh
Dispersion correction	-0.01127771	Eh
Final Single Point Energy	-686.9761036	Eh
CPCM Dielectric	-0.147464	Eh
Nuclear Repulsion	626.45336081	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF24_orca
O	-0.031594	-1.181750	2.614178
H	0.094741	-1.447916	3.530485
H	-0.754592	-1.749483	2.256697
H	0.677383	1.561433	1.063624
H	-0.658298	-2.134875	-1.505307
H	-2.144941	-2.124847	0.657618
O	-1.937764	0.576858	-0.517531
H	-1.739260	1.297675	-1.124083
O	1.515055	1.499640	0.497325
H	1.701945	0.475776	0.445592
H	-1.591817	0.880639	0.340865
H	1.278281	1.837745	-0.458478
O	-0.194747	-1.298850	-1.389963
H	-0.868122	-0.656842	-1.055932
O	-0.654185	1.310220	1.878645
H	-0.482717	0.430046	2.296008
O	-2.001210	-2.624742	1.468895
H	-2.804500	-2.479215	1.979939
O	1.766097	-1.006093	0.474505
H	1.287523	-1.197401	1.305682
H	1.111640	-1.233557	-0.224366
O	0.941687	0.176811	-3.396178
H	0.278454	0.318397	-4.079095
H	0.526025	-0.455045	-2.773458
O	0.912109	2.312091	-1.798636
H	0.934830	1.544484	-2.429191
H	1.588635	2.923619	-2.110276
H	-0.865036	1.924647	2.589910

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	0.962509
O1	H3	0.986326
H4	O9	1.013019
H5	O13	0.962872
H6	O17	0.963703
O7	H8	0.962749
O7	H11	0.974067
O9	H10	1.042066
O9	H12	1.041123
O13	H14	0.988527
O15	H16	0.989090
O15	H28	0.963264
O17	H18	0.963130
O19	H21	0.984111
O19	H20	0.978002
O22	H24	0.979692
O22	H23	0.962445
O25	H26	0.993648
O25	H27	0.963729

Solvation input


CPCM Dielectric	-0.14746431Eh
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	-687.04417888	Eh
Nuclear Repulsion	626.45336081	Eh
Electronic Energy	-1313.49753969	Eh
One Electron Energy	-2180.33344073	Eh
Two Electron Energy	866.83590103	Eh
Potential Energy	-1369.65370735	Eh
Kinetic Energy	682.60952847	Eh
Virial Ratio	2.00649661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56088	0.21591	-2.34496
y	0.17629	0.43516	0.61145
z	0.87892	0.41436	1.29329
μ [Debye]			6.98200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04417888	Eh
Dispersion correction	-0.01127771	Eh
Final Single Point Energy	-686.97611392	Eh
CPCM Dielectric	-0.14746431	Eh
Nuclear Repulsion	626.45336081	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497414
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