/9H2O/9Agua-solo/water CONF176

Title:	/9H2O/9Agua-solo/water CONF176_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497170
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 CONF176_orca
O	1.100969	-0.465484	-0.704677
H	0.583330	-0.904284	0.003866
H	1.954842	-0.226961	-0.276114
H	0.616909	-1.147469	-2.259384
H	-0.039620	2.508790	0.959859
H	-1.485949	-1.660026	-2.588129
O	3.247716	0.271476	0.808434
H	2.629303	0.364931	1.569328
O	-2.506953	-0.169498	-0.052205
H	-2.504619	-0.738562	-0.853126
H	3.740081	-0.532886	0.996383
H	-1.953745	0.590875	-0.301989
O	0.168431	2.821943	1.864184
H	-0.684131	2.812062	2.310557
O	0.195476	-1.488962	-3.073664
H	0.517756	-2.391995	-3.155413
O	-2.421011	-1.744536	-2.299011
H	-2.921564	-1.246281	-2.951506
O	-0.470983	1.751021	-0.597663
H	0.160118	1.001286	-0.704261
H	-0.391593	2.273492	-1.403480
O	1.340933	0.484943	2.747222
H	0.722570	-0.175214	2.399298
H	0.939925	1.341877	2.487329
O	-0.523800	-1.346804	1.351217
H	-1.319754	-0.960338	0.910863
H	-0.680215	-2.295485	1.390147

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	H3	0.984712
O1	H2	0.981085
H4	O15	0.978404
H5	O13	0.979364
H6	O17	0.982381
O7	H8	0.984951
O7	H11	0.961637
O9	H10	0.982504
O9	H12	0.972933
O13	H14	0.962397
O15	H16	0.962297
O17	H18	0.961541
O19	H20	0.985776
O19	H21	0.963649
O22	H23	0.969139
O22	H24	0.981166
O25	H26	0.988337
O25	H27	0.962277

Solvation input


CPCM Dielectric	-0.07333296Eh
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	-686.58911641	Eh
Nuclear Repulsion	593.49653324	Eh
Electronic Energy	-1280.08564965	Eh
One Electron Energy	-2128.99992808	Eh
Two Electron Energy	848.91427843	Eh
Potential Energy	-1368.86167765	Eh
Kinetic Energy	682.27256124	Eh
Virial Ratio	2.00632673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31456	0.04771	-0.26684
y	-1.34375	0.01902	-1.32473
z	-1.29303	-0.17771	-1.47074
μ [Debye]			5.07672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58911641	Eh
Dispersion correction	-0.01021736	Eh
Final Single Point Energy	-686.52070931	Eh
CPCM Dielectric	-0.07333296	Eh
Nuclear Repulsion	593.49653324	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF176_orca
O	1.099807	-0.463587	-0.705756
H	0.582607	-0.902913	0.002591
H	1.952914	-0.223107	-0.277063
H	0.618683	-1.146945	-2.257858
H	-0.047924	2.512442	0.956144
H	-1.483416	-1.659663	-2.589715
O	3.246455	0.269775	0.806959
H	2.628640	0.363364	1.568669
O	-2.507188	-0.171225	-0.050973
H	-2.506330	-0.740290	-0.851815
H	3.737506	-0.536430	0.993012
H	-1.955874	0.590085	-0.301878
O	0.169373	2.817745	1.861023
H	-0.679336	2.818924	2.314970
O	0.197480	-1.491330	-3.071143
H	0.518747	-2.394745	-3.148617
O	-2.418318	-1.743500	-2.298854
H	-2.919255	-1.243900	-2.950453
O	-0.471596	1.752509	-0.597999
H	0.160467	1.003494	-0.701856
H	-0.391362	2.274076	-1.402959
O	1.340234	0.482371	2.746866
H	0.722503	-0.178056	2.398682
H	0.938627	1.339121	2.487009
O	-0.522050	-1.346774	1.350438
H	-1.318239	-0.958225	0.912228
H	-0.678685	-2.295304	1.386405

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	H3	0.984581
O1	H2	0.980948
H4	O15	0.978491
H5	O13	0.979405
H6	O17	0.982685
O7	H8	0.985219
O7	H11	0.962140
O9	H10	0.982438
O9	H12	0.972879
O13	H14	0.962484
O15	H16	0.961963
O17	H18	0.961831
O19	H20	0.985552
O19	H21	0.962512
O22	H23	0.969014
O22	H24	0.981241
O25	H26	0.988390
O25	H27	0.962048

Solvation input


CPCM Dielectric	-0.07316305Eh
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	-686.58928133	Eh
Nuclear Repulsion	593.69046988	Eh
Electronic Energy	-1280.27975121	Eh
One Electron Energy	-2129.40193854	Eh
Two Electron Energy	849.12218733	Eh
Potential Energy	-1368.86783794	Eh
Kinetic Energy	682.27855661	Eh
Virial Ratio	2.00631813

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32306	0.04745	-0.27561
y	-1.32348	0.01831	-1.30517
z	-1.28486	-0.17862	-1.46348
μ [Debye]			5.03327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58928133	Eh
Dispersion correction	-0.01022104	Eh
Final Single Point Energy	-686.5208191	Eh
CPCM Dielectric	-0.07316305	Eh
Nuclear Repulsion	593.69046988	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF176_orca
O	1.096940	-0.457834	-0.707176
H	0.579866	-0.898572	0.000240
H	1.950778	-0.219926	-0.278691
H	0.620989	-1.148893	-2.251524
H	-0.044441	2.510447	0.953338
H	-1.478028	-1.659237	-2.588559
O	3.243167	0.266318	0.803598
H	2.626179	0.358155	1.566610
O	-2.509301	-0.173332	-0.048693
H	-2.507696	-0.742225	-0.849618
H	3.733309	-0.541912	0.985927
H	-1.959706	0.589134	-0.299002
O	0.168591	2.817908	1.858709
H	-0.678459	2.821589	2.314929
O	0.200924	-1.495633	-3.064697
H	0.521554	-2.399295	-3.138187
O	-2.413903	-1.740831	-2.298273
H	-2.912640	-1.238977	-2.950264
O	-0.472286	1.758138	-0.595764
H	0.156160	1.006753	-0.702223
H	-0.394419	2.279734	-1.399566
O	1.338339	0.479836	2.745310
H	0.721174	-0.181002	2.396998
H	0.937560	1.336573	2.483145
O	-0.520243	-1.345262	1.348837
H	-1.317022	-0.959482	0.909220
H	-0.672875	-2.294269	1.383417

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	H3	0.984499
O1	H2	0.980843
H4	O15	0.978741
H5	O13	0.979598
H6	O17	0.983253
O7	H8	0.985543
O7	H11	0.962662
O9	H10	0.982407
O9	H12	0.972658
O13	H14	0.962104
O15	H16	0.961670
O17	H18	0.962127
O19	H20	0.985321
O19	H21	0.961365
O22	H23	0.968979
O22	H24	0.981505
O25	H26	0.988406
O25	H27	0.961825

Solvation input


CPCM Dielectric	-0.07324188Eh
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	-686.58930657	Eh
Nuclear Repulsion	593.99451299	Eh
Electronic Energy	-1280.58381956	Eh
One Electron Energy	-2129.99799533	Eh
Two Electron Energy	849.41417577	Eh
Potential Energy	-1368.87010503	Eh
Kinetic Energy	682.28079846	Eh
Virial Ratio	2.00631486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31811	0.04797	-0.27013
y	-1.33180	0.01572	-1.31608
z	-1.28809	-0.17914	-1.46722
μ [Debye]			5.05670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58930657	Eh
Dispersion correction	-0.01023163	Eh
Final Single Point Energy	-686.52074814	Eh
CPCM Dielectric	-0.07324188	Eh
Nuclear Repulsion	593.99451299	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF176_orca
O	1.095290	-0.455038	-0.708387
H	0.578924	-0.896408	-0.000751
H	1.950058	-0.218484	-0.280536
H	0.622372	-1.150858	-2.248175
H	-0.046341	2.510501	0.952313
H	-1.475123	-1.657525	-2.586889
O	3.241989	0.263373	0.800783
H	2.624922	0.358368	1.563309
O	-2.510354	-0.174768	-0.047680
H	-2.507214	-0.742957	-0.849192
H	3.731112	-0.544596	0.985791
H	-1.962201	0.588782	-0.297164
O	0.169369	2.817210	1.857519
H	-0.676059	2.822670	2.316515
O	0.202571	-1.498054	-3.061517
H	0.523645	-2.401713	-3.134857
O	-2.411348	-1.740069	-2.297635
H	-2.909832	-1.238752	-2.950101
O	-0.474566	1.760183	-0.595653
H	0.157154	1.011080	-0.699708
H	-0.395100	2.283044	-1.398951
O	1.338114	0.478005	2.742638
H	0.720276	-0.182551	2.394690
H	0.936588	1.334993	2.482531
O	-0.519064	-1.345915	1.346683
H	-1.316865	-0.958021	0.910605
H	-0.673776	-2.294600	1.381856

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	H3	0.984704
O1	H2	0.980913
H4	O15	0.978930
H5	O13	0.979795
H6	O17	0.983361
O7	H8	0.985516
O7	H11	0.962436
O9	H10	0.982482
O9	H12	0.972483
O13	H14	0.962006
O15	H16	0.961804
O17	H18	0.962038
O19	H20	0.985420
O19	H21	0.961762
O22	H23	0.969085
O22	H24	0.981482
O25	H26	0.988490
O25	H27	0.961861

Solvation input


CPCM Dielectric	-0.07311648Eh
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	-686.58938461	Eh
Nuclear Repulsion	594.15847414	Eh
Electronic Energy	-1280.74785876	Eh
One Electron Energy	-2130.33097815	Eh
Two Electron Energy	849.58311939	Eh
Potential Energy	-1368.86996100	Eh
Kinetic Energy	682.28057639	Eh
Virial Ratio	2.00631530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31751	0.04868	-0.26883
y	-1.32086	0.01479	-1.30607
z	-1.27536	-0.17807	-1.45343
μ [Debye]			5.01355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58938461	Eh
Dispersion correction	-0.01023632	Eh
Final Single Point Energy	-686.52076758	Eh
CPCM Dielectric	-0.07311648	Eh
Nuclear Repulsion	594.15847414	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF176_orca
O	1.095290	-0.455038	-0.708387
H	0.578924	-0.896408	-0.000751
H	1.950058	-0.218484	-0.280536
H	0.622372	-1.150858	-2.248175
H	-0.046341	2.510501	0.952313
H	-1.475123	-1.657525	-2.586889
O	3.241989	0.263373	0.800783
H	2.624922	0.358368	1.563309
O	-2.510354	-0.174768	-0.047680
H	-2.507214	-0.742957	-0.849192
H	3.731112	-0.544596	0.985791
H	-1.962201	0.588782	-0.297164
O	0.169369	2.817210	1.857519
H	-0.676059	2.822670	2.316515
O	0.202571	-1.498054	-3.061517
H	0.523645	-2.401713	-3.134857
O	-2.411348	-1.740069	-2.297635
H	-2.909832	-1.238752	-2.950101
O	-0.474566	1.760183	-0.595653
H	0.157154	1.011080	-0.699708
H	-0.395100	2.283044	-1.398951
O	1.338114	0.478005	2.742638
H	0.720276	-0.182551	2.394690
H	0.936588	1.334993	2.482531
O	-0.519064	-1.345915	1.346683
H	-1.316865	-0.958021	0.910605
H	-0.673776	-2.294600	1.381856

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	H3	0.984704
O1	H2	0.980913
H4	O15	0.978930
H5	O13	0.979795
H6	O17	0.983361
O7	H8	0.985516
O7	H11	0.962436
O9	H10	0.982482
O9	H12	0.972483
O13	H14	0.962006
O15	H16	0.961804
O17	H18	0.962038
O19	H20	0.985420
O19	H21	0.961762
O22	H23	0.969085
O22	H24	0.981482
O25	H26	0.988490
O25	H27	0.961861

Solvation input


CPCM Dielectric	-0.07314869Eh
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	-686.58940248	Eh
Nuclear Repulsion	594.15847414	Eh
Electronic Energy	-1280.74787663	Eh
One Electron Energy	-2130.33024344	Eh
Two Electron Energy	849.58236681	Eh
Potential Energy	-1368.86921919	Eh
Kinetic Energy	682.27981671	Eh
Virial Ratio	2.00631645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31751	0.04881	-0.26870
y	-1.32086	0.01407	-1.30678
z	-1.27536	-0.17814	-1.45349
μ [Debye]			5.01484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58940248	Eh
Dispersion correction	-0.01023632	Eh
Final Single Point Energy	-686.52078545	Eh
CPCM Dielectric	-0.07314869	Eh
Nuclear Repulsion	594.15847414	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