/9H2O/9Agua-solo/water CONF198

Title:	/9H2O/9Agua-solo/water CONF198_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497194
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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 )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF198_orca
O	0.243308	-2.036776	-1.648825
H	0.421943	-1.807795	-0.723472
H	-0.707760	-1.826164	-1.773197
H	-2.395100	-0.466329	-1.531059
H	-2.291092	-0.145405	1.035393
H	1.568062	2.141928	0.708900
O	-2.250842	0.916153	-0.444002
H	-2.743875	1.735254	-0.553928
O	0.420819	1.263482	-0.338437
H	0.763250	1.031606	-1.232164
H	-1.294360	1.161956	-0.457650
H	0.494384	0.415841	0.163473
O	-2.137329	-0.819260	1.725527
H	-2.501653	-1.627501	1.351362
O	-2.385646	-1.301065	-2.043506
H	-2.369584	-1.023045	-2.967388
O	2.177485	2.485168	1.398190
H	3.046131	2.472428	0.982554
O	1.274623	0.239782	-2.726580
H	2.231029	0.174294	-2.643087
H	0.939652	-0.634749	-2.418135
O	0.537685	-1.067476	1.085483
H	1.116042	-0.708041	1.793939
H	-0.381853	-1.019227	1.423191
O	2.130117	0.198620	2.931102
H	1.528778	0.377178	3.660696
H	2.179924	1.046375	2.437167

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.969856
O1	H3	0.982016
H4	O15	0.979528
H5	O13	0.976734
H6	O17	0.982003
O7	H11	0.987655
O7	H8	0.962337
O9	H10	0.984771
O9	H12	0.987836
O13	H14	0.962281
O15	H16	0.964941
O17	H18	0.963048
O19	H20	0.962274
O19	H21	0.985976
O22	H23	0.982650
O22	H24	0.980778
O25	H26	0.962184
O25	H27	0.982416

Solvation input


CPCM Dielectric	-0.07368962Eh
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	-686.58998661	Eh
Nuclear Repulsion	595.70898086	Eh
Electronic Energy	-1282.29896747	Eh
One Electron Energy	-2133.21993475	Eh
Two Electron Energy	850.92096728	Eh
Potential Energy	-1368.84965641	Eh
Kinetic Energy	682.25966980	Eh
Virial Ratio	2.00634702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34670	-0.23859	-0.58529
y	1.28296	0.23226	1.51522
z	-0.51716	0.03221	-0.48495
μ [Debye]			4.30879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58998661	Eh
Dispersion correction	-0.01035486	Eh
Final Single Point Energy	-686.52037635	Eh
CPCM Dielectric	-0.07368962	Eh
Nuclear Repulsion	595.70898086	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF198_orca
O	0.245652	-2.037754	-1.648149
H	0.419910	-1.806936	-0.722527
H	-0.704705	-1.828519	-1.776766
H	-2.397582	-0.469584	-1.529539
H	-2.293793	-0.148201	1.033477
H	1.568972	2.143992	0.713258
O	-2.250863	0.916608	-0.445034
H	-2.746855	1.733696	-0.556363
O	0.422163	1.266395	-0.338797
H	0.765776	1.033836	-1.231644
H	-1.295873	1.165601	-0.455527
H	0.495638	0.419314	0.162980
O	-2.141725	-0.820225	1.725446
H	-2.503281	-1.629185	1.350119
O	-2.384102	-1.303050	-2.043500
H	-2.371532	-1.021887	-2.963752
O	2.182046	2.484441	1.398691
H	3.047218	2.469061	0.977961
O	1.275008	0.240338	-2.728158
H	2.231362	0.176403	-2.644518
H	0.941385	-0.633614	-2.417647
O	0.535818	-1.068151	1.087770
H	1.114778	-0.707386	1.795193
H	-0.383010	-1.018819	1.426170
O	2.129417	0.196898	2.930624
H	1.530447	0.380526	3.660678
H	2.181866	1.043449	2.435099

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.969752
O1	H3	0.981580
H4	O15	0.979287
H5	O13	0.976505
H6	O17	0.980604
O7	H11	0.986972
O7	H8	0.962307
O9	H10	0.984545
O9	H12	0.987282
O13	H14	0.962294
O15	H16	0.962328
O17	H18	0.962171
O19	H20	0.962131
O19	H21	0.985654
O22	H23	0.982748
O22	H24	0.980405
O25	H26	0.962010
O25	H27	0.982316

Solvation input


CPCM Dielectric	-0.07372269Eh
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	-686.58990319	Eh
Nuclear Repulsion	595.51367367	Eh
Electronic Energy	-1282.10357686	Eh
One Electron Energy	-2132.82203744	Eh
Two Electron Energy	850.71846059	Eh
Potential Energy	-1368.86486224	Eh
Kinetic Energy	682.27495905	Eh
Virial Ratio	2.00632435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35467	-0.23665	-0.59132
y	1.29078	0.23529	1.52607
z	-0.51701	0.03270	-0.48431
μ [Debye]			4.33831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58990319	Eh
Dispersion correction	-0.01034657	Eh
Final Single Point Energy	-686.52040774	Eh
CPCM Dielectric	-0.07372269	Eh
Nuclear Repulsion	595.51367367	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF198_orca
O	0.247360	-2.037906	-1.647835
H	0.424115	-1.807053	-0.722751
H	-0.702952	-1.829185	-1.772721
H	-2.396709	-0.473468	-1.528871
H	-2.300591	-0.151750	1.033503
H	1.578475	2.145151	0.714423
O	-2.254077	0.917493	-0.444527
H	-2.752811	1.732349	-0.559278
O	0.422663	1.273087	-0.338280
H	0.765707	1.040478	-1.230924
H	-1.300568	1.167740	-0.460705
H	0.495028	0.426059	0.161534
O	-2.149853	-0.824168	1.724958
H	-2.509659	-1.632240	1.345924
O	-2.387331	-1.307403	-2.041290
H	-2.371568	-1.025280	-2.959201
O	2.190849	2.484392	1.398682
H	3.054651	2.465650	0.976767
O	1.277069	0.243130	-2.729498
H	2.233234	0.179015	-2.645455
H	0.943177	-0.630610	-2.420199
O	0.533729	-1.069824	1.091596
H	1.111166	-0.706160	1.799125
H	-0.384939	-1.020564	1.428630
O	2.129640	0.194593	2.928538
H	1.533808	0.382728	3.659958
H	2.184519	1.041018	2.433439

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.969699
O1	H3	0.980945
H4	O15	0.978830
H5	O13	0.976206
H6	O17	0.978926
O7	H11	0.985933
O7	H8	0.962234
O9	H10	0.984174
O9	H12	0.986158
O13	H14	0.962345
O15	H16	0.960418
O17	H18	0.961518
O19	H20	0.961990
O19	H21	0.985176
O22	H23	0.982997
O22	H24	0.979780
O25	H26	0.961970
O25	H27	0.982125

Solvation input


CPCM Dielectric	-0.07390812Eh
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	-686.58967509	Eh
Nuclear Repulsion	595.00902505	Eh
Electronic Energy	-1281.59870014	Eh
One Electron Energy	-2131.79767681	Eh
Two Electron Energy	850.19897667	Eh
Potential Energy	-1368.87428458	Eh
Kinetic Energy	682.28460949	Eh
Virial Ratio	2.00630978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34628	-0.23243	-0.57870
y	1.29606	0.24059	1.53665
z	-0.52563	0.03220	-0.49343
μ [Debye]			4.35803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58967509	Eh
Dispersion correction	-0.01032892	Eh
Final Single Point Energy	-686.52042291	Eh
CPCM Dielectric	-0.07390812	Eh
Nuclear Repulsion	595.00902505	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF198_orca
O	0.250678	-2.037800	-1.646514
H	0.424152	-1.805839	-0.721137
H	-0.699651	-1.831541	-1.774012
H	-2.399593	-0.478104	-1.526463
H	-2.305523	-0.153873	1.032425
H	1.582839	2.148761	0.716003
O	-2.256933	0.917941	-0.446361
H	-2.757647	1.731403	-0.562111
O	0.422934	1.276902	-0.338516
H	0.766082	1.043317	-1.230609
H	-1.304458	1.170657	-0.458102
H	0.494371	0.430684	0.161641
O	-2.156346	-0.826150	1.724231
H	-2.514161	-1.634351	1.343473
O	-2.386953	-1.311250	-2.039817
H	-2.372787	-1.027031	-2.957616
O	2.199052	2.483524	1.398999
H	3.061282	2.462018	0.973553
O	1.278401	0.245135	-2.731002
H	2.234641	0.182321	-2.646641
H	0.945633	-0.628196	-2.420241
O	0.531697	-1.070966	1.093729
H	1.109643	-0.705933	1.800335
H	-0.386621	-1.020141	1.430603
O	2.129545	0.192528	2.927784
H	1.535062	0.384718	3.659366
H	2.188785	1.038562	2.432543

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.969650
O1	H3	0.980777
H4	O15	0.978685
H5	O13	0.976118
H6	O17	0.978912
O7	H11	0.985501
O7	H8	0.962202
O9	H10	0.983942
O9	H12	0.985568
O13	H14	0.962391
O15	H16	0.960904
O17	H18	0.961721
O19	H20	0.962007
O19	H21	0.984893
O22	H23	0.983139
O22	H24	0.979477
O25	H26	0.962060
O25	H27	0.982113

Solvation input


CPCM Dielectric	-0.07398123Eh
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	-686.58953437	Eh
Nuclear Repulsion	594.63140191	Eh
Electronic Energy	-1281.22093627	Eh
One Electron Energy	-2131.04263688	Eh
Two Electron Energy	849.82170060	Eh
Potential Energy	-1368.86913215	Eh
Kinetic Energy	682.27959779	Eh
Virial Ratio	2.00631697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35134	-0.23099	-0.58233
y	1.30489	0.24350	1.54839
z	-0.52610	0.03261	-0.49349
μ [Debye]			4.38794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58953437	Eh
Dispersion correction	-0.01031526	Eh
Final Single Point Energy	-686.52042509	Eh
CPCM Dielectric	-0.07398123	Eh
Nuclear Repulsion	594.63140191	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF198_orca
O	0.250678	-2.037800	-1.646514
H	0.424152	-1.805839	-0.721137
H	-0.699651	-1.831541	-1.774012
H	-2.399593	-0.478104	-1.526463
H	-2.305523	-0.153873	1.032425
H	1.582839	2.148761	0.716003
O	-2.256933	0.917941	-0.446361
H	-2.757647	1.731403	-0.562111
O	0.422934	1.276902	-0.338516
H	0.766082	1.043317	-1.230609
H	-1.304458	1.170657	-0.458102
H	0.494371	0.430684	0.161641
O	-2.156346	-0.826150	1.724231
H	-2.514161	-1.634351	1.343473
O	-2.386953	-1.311250	-2.039817
H	-2.372787	-1.027031	-2.957616
O	2.199052	2.483524	1.398999
H	3.061282	2.462018	0.973553
O	1.278401	0.245135	-2.731002
H	2.234641	0.182321	-2.646641
H	0.945633	-0.628196	-2.420241
O	0.531697	-1.070966	1.093729
H	1.109643	-0.705933	1.800335
H	-0.386621	-1.020141	1.430603
O	2.129545	0.192528	2.927784
H	1.535062	0.384718	3.659366
H	2.188785	1.038562	2.432543

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.969650
O1	H3	0.980777
H4	O15	0.978685
H5	O13	0.976118
H6	O17	0.978912
O7	H11	0.985501
O7	H8	0.962202
O9	H10	0.983942
O9	H12	0.985568
O13	H14	0.962391
O15	H16	0.960904
O17	H18	0.961721
O19	H20	0.962007
O19	H21	0.984893
O22	H23	0.983139
O22	H24	0.979477
O25	H26	0.962060
O25	H27	0.982113

Solvation input


CPCM Dielectric	-0.07397386Eh
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	-686.58957365	Eh
Nuclear Repulsion	594.63140191	Eh
Electronic Energy	-1281.22097556	Eh
One Electron Energy	-2131.04394708	Eh
Two Electron Energy	849.82297152	Eh
Potential Energy	-1368.87033170	Eh
Kinetic Energy	682.28075805	Eh
Virial Ratio	2.00631531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35134	-0.23041	-0.58175
y	1.30489	0.24412	1.54901
z	-0.52610	0.03270	-0.49339
μ [Debye]			4.38879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58957365	Eh
Dispersion correction	-0.01031526	Eh
Final Single Point Energy	-686.52046438	Eh
CPCM Dielectric	-0.07397386	Eh
Nuclear Repulsion	594.63140191	Eh

Report data

This HTML file

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