/9H2O/9Agua-solo/basicity/water CONF181

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF181_orca
O	-3.666624	-2.053502	0.045648
H	-3.914808	-2.227858	-0.868543
H	-4.218624	-1.307415	0.303150
H	2.203280	0.328283	0.858440
H	-0.872219	3.927737	-0.221360
H	0.816145	-3.595748	1.025787
O	-1.138101	-1.077236	0.033626
H	-2.050106	-1.447143	0.036195
O	1.785093	1.261321	0.737119
H	0.796649	1.225785	1.090461
H	-0.573638	-1.730930	0.489096
H	1.682324	1.447889	-0.261826
O	-1.142246	3.080530	-0.589949
H	-0.372645	2.786383	-1.101582
O	2.807419	-1.036232	1.039425
H	2.073703	-1.673327	1.187179
O	0.674636	-2.707397	1.372404
H	0.449832	-2.834856	2.301329
O	-0.628920	1.211281	1.378602
H	-0.935785	1.909428	0.757399
H	-0.909332	0.366282	0.951431
O	-0.004203	-0.505730	-2.377148
H	-0.446522	-0.750619	-1.532688
H	-0.723893	-0.254721	-2.965248
O	1.231594	1.733371	-1.705897
H	1.942265	1.929456	-2.325803
H	0.798573	0.893245	-2.021620
H	3.320644	-1.043295	1.855657

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	0.963150
O1	H2	0.963193
H4	O9	1.029640
H5	O13	0.962565
H6	O17	0.964021
O7	H8	0.984170
O7	H11	0.976416
O9	H12	1.021401
O9	H10	1.050302
O13	H14	0.969833
O15	H16	0.982884
O15	H28	0.964201
O17	H18	0.964201
O19	H20	0.983600
O19	H21	0.987486
O22	H24	0.962715
O22	H23	0.984241
O25	H26	0.963217
O25	H27	0.996494

Solvation input


CPCM Dielectric	-0.14211077Eh
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	-687.04060664	Eh
Nuclear Repulsion	604.22103977	Eh
Electronic Energy	-1291.26164641	Eh
One Electron Energy	-2137.42390455	Eh
Two Electron Energy	846.16225814	Eh
Potential Energy	-1369.66297777	Eh
Kinetic Energy	682.62237113	Eh
Virial Ratio	2.00647244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63068	0.62428	-0.00640
y	-1.53352	-0.21266	-1.74618
z	-0.25052	0.40207	0.15154
μ [Debye]			4.45516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04060664	Eh
Dispersion correction	-0.01018948	Eh
Final Single Point Energy	-686.97418782	Eh
CPCM Dielectric	-0.14211077	Eh
Nuclear Repulsion	604.22103977	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF181_orca
O	-3.669604	-2.057636	0.047528
H	-3.909225	-2.225280	-0.869597
H	-4.220364	-1.310031	0.301652
H	2.204268	0.327965	0.859679
H	-0.865193	3.925855	-0.220449
H	0.817270	-3.590511	1.020207
O	-1.139847	-1.076370	0.035129
H	-2.051760	-1.447246	0.038501
O	1.784299	1.259909	0.737585
H	0.795661	1.226060	1.091480
H	-0.573386	-1.728882	0.490078
H	1.680564	1.444222	-0.261435
O	-1.140992	3.081584	-0.590884
H	-0.373470	2.783945	-1.103258
O	2.812202	-1.034991	1.038942
H	2.077194	-1.671575	1.178349
O	0.677022	-2.703955	1.371349
H	0.451465	-2.835091	2.299037
O	-0.630830	1.211747	1.377598
H	-0.936784	1.910188	0.756282
H	-0.910961	0.366760	0.949804
O	-0.007798	-0.504922	-2.376610
H	-0.446316	-0.750147	-1.530544
H	-0.729242	-0.253742	-2.961989
O	1.232414	1.731309	-1.705411
H	1.945765	1.924932	-2.322766
H	0.799316	0.891474	-2.020676
H	3.312830	-1.040592	1.861694

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	0.962719
O1	H2	0.962622
H4	O9	1.029466
H5	O13	0.962331
H6	O17	0.963821
O7	H8	0.984452
O7	H11	0.976539
O9	H12	1.021163
O9	H10	1.050615
O13	H14	0.969642
O15	H16	0.982298
O15	H28	0.963110
O17	H18	0.963679
O19	H20	0.983596
O19	H21	0.987666
O22	H24	0.962414
O22	H23	0.984003
O25	H26	0.963061
O25	H27	0.996137

Solvation input


CPCM Dielectric	-0.14238636Eh
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	-687.04061302	Eh
Nuclear Repulsion	604.25249305	Eh
Electronic Energy	-1291.29310607	Eh
One Electron Energy	-2137.45211425	Eh
Two Electron Energy	846.15900818	Eh
Potential Energy	-1369.67264590	Eh
Kinetic Energy	682.63203288	Eh
Virial Ratio	2.00645821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62609	0.62597	-0.00012
y	-1.53422	-0.21287	-1.74709
z	-0.25413	0.40203	0.14790
μ [Debye]			4.45664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04061302	Eh
Dispersion correction	-0.01019463	Eh
Final Single Point Energy	-686.9742012	Eh
CPCM Dielectric	-0.14238636	Eh
Nuclear Repulsion	604.25249305	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF181_orca
O	-3.669604	-2.057636	0.047528
H	-3.909225	-2.225280	-0.869597
H	-4.220364	-1.310031	0.301652
H	2.204268	0.327965	0.859679
H	-0.865193	3.925855	-0.220449
H	0.817270	-3.590511	1.020207
O	-1.139847	-1.076370	0.035129
H	-2.051760	-1.447246	0.038501
O	1.784299	1.259909	0.737585
H	0.795661	1.226060	1.091480
H	-0.573386	-1.728882	0.490078
H	1.680564	1.444222	-0.261435
O	-1.140992	3.081584	-0.590884
H	-0.373470	2.783945	-1.103258
O	2.812202	-1.034991	1.038942
H	2.077194	-1.671575	1.178349
O	0.677022	-2.703955	1.371349
H	0.451465	-2.835091	2.299037
O	-0.630830	1.211747	1.377598
H	-0.936784	1.910188	0.756282
H	-0.910961	0.366760	0.949804
O	-0.007798	-0.504922	-2.376610
H	-0.446316	-0.750147	-1.530544
H	-0.729242	-0.253742	-2.961989
O	1.232414	1.731309	-1.705411
H	1.945765	1.924932	-2.322766
H	0.799316	0.891474	-2.020676
H	3.312830	-1.040592	1.861694

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	0.962719
O1	H2	0.962622
H4	O9	1.029466
H5	O13	0.962331
H6	O17	0.963821
O7	H8	0.984452
O7	H11	0.976539
O9	H12	1.021163
O9	H10	1.050615
O13	H14	0.969642
O15	H16	0.982298
O15	H28	0.963110
O17	H18	0.963679
O19	H20	0.983596
O19	H21	0.987666
O22	H24	0.962414
O22	H23	0.984003
O25	H26	0.963061
O25	H27	0.996137

Solvation input


CPCM Dielectric	-0.14238604Eh
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	-687.04058135	Eh
Nuclear Repulsion	604.25249305	Eh
Electronic Energy	-1291.29307440	Eh
One Electron Energy	-2137.45025352	Eh
Two Electron Energy	846.15717911	Eh
Potential Energy	-1369.67055140	Eh
Kinetic Energy	682.62997005	Eh
Virial Ratio	2.00646120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62609	0.62604	-0.00005
y	-1.53422	-0.21307	-1.74729
z	-0.25413	0.40188	0.14775
μ [Debye]			4.45712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04058135	Eh
Dispersion correction	-0.01019463	Eh
Final Single Point Energy	-686.97416954	Eh
CPCM Dielectric	-0.14238604	Eh
Nuclear Repulsion	604.25249305	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF181_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497388
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