/9H2O/9Agua-solo/gas CONF4

Title:	/9H2O/9Agua-solo/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497351
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF4_orca
O	0.867146	-2.294697	0.721080
H	0.878368	-1.602015	1.403391
H	1.240048	-1.857804	-0.064653
H	-2.136569	-1.360702	-0.339904
H	-0.682824	-2.677481	0.400185
H	1.247814	0.167200	3.149966
O	-0.391121	0.595767	-2.283913
H	-0.268183	1.462317	-1.858903
O	2.329773	1.349910	0.467175
H	1.703181	2.013342	0.130834
H	-1.165888	0.214480	-1.832578
H	2.350566	0.672599	-0.230907
O	-1.629554	-2.809179	0.115237
H	-1.603259	-3.478577	-0.570527
O	-2.382119	-0.427493	-0.600834
H	-3.325258	-0.429804	-0.772960
O	0.882539	0.088049	2.267023
H	1.492382	0.591601	1.659673
O	0.043372	2.717407	-0.483337
H	-0.170792	3.650662	-0.526930
H	-0.544138	2.315344	0.217525
O	1.724323	-0.674460	-1.416890
H	0.915453	-0.230522	-1.800313
H	2.263697	-0.950144	-2.160048
O	-1.400566	1.434403	1.279551
H	-1.845133	0.765195	0.729612
H	-0.729477	0.946378	1.787905

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	0.973297
O1	H2	0.972359
H4	O15	0.999629
H5	O13	0.997415
H6	O17	0.958790
O7	H11	0.974344
O7	H8	0.972963
O9	H10	0.972566
O9	H12	0.972883
O13	H14	0.958675
O15	H16	0.958720
O17	H18	0.997170
O19	H20	0.958505
O19	H21	0.999015
O22	H24	0.958754
O22	H23	0.999182
O25	H26	0.973608
O25	H27	0.973115

Total SCF energy

	Value	Units
Total Energy	-686.55589461	Eh
Nuclear Repulsion	616.84734066	Eh
Electronic Energy	-1303.40323526	Eh
One Electron Energy	-2176.42076150	Eh
Two Electron Energy	873.01752624	Eh
Potential Energy	-1368.93788016	Eh
Kinetic Energy	682.38198556	Eh
Virial Ratio	2.00611668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38921	0.01068	-0.37853
y	0.21030	-0.06284	0.14746
z	-0.67322	0.10067	-0.57256
μ [Debye]			1.78442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55589461	Eh
Dispersion correction	-0.01067374	Eh
Final Single Point Energy	-686.48333607	Eh
Nuclear Repulsion	616.84734066	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF4_orca
O	0.867695	-2.291774	0.720690
H	0.878541	-1.598493	1.402287
H	1.238423	-1.855411	-0.066342
H	-2.136205	-1.362678	-0.346283
H	-0.681248	-2.676092	0.398814
H	1.246284	0.168686	3.149817
O	-0.387984	0.596935	-2.282021
H	-0.266793	1.463406	-1.856557
O	2.328635	1.351372	0.468243
H	1.702470	2.013861	0.129951
H	-1.163953	0.215008	-1.833370
H	2.350534	0.672356	-0.228116
O	-1.629185	-2.808134	0.118159
H	-1.605820	-3.480559	-0.564483
O	-2.382819	-0.427791	-0.600251
H	-3.325646	-0.429494	-0.773929
O	0.879791	0.093617	2.267179
H	1.503111	0.576430	1.656400
O	0.043923	2.719534	-0.480466
H	-0.171596	3.652200	-0.526100
H	-0.551050	2.315356	0.213036
O	1.728408	-0.671107	-1.417723
H	0.910733	-0.237954	-1.795930
H	2.263027	-0.948470	-2.163310
O	-1.400359	1.433833	1.277710
H	-1.845778	0.764096	0.728778
H	-0.731494	0.945657	1.788812

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	0.973279
O1	H2	0.972281
H4	O15	0.999666
H5	O13	0.997390
H6	O17	0.958646
O7	H11	0.974312
O7	H8	0.972871
O9	H10	0.972325
O9	H12	0.972861
O13	H14	0.958489
O15	H16	0.958692
O17	H18	0.997340
O19	H20	0.958330
O19	H21	0.999149
O22	H24	0.958461
O22	H23	0.999627
O25	H26	0.973793
O25	H27	0.973099

Total SCF energy

	Value	Units
Total Energy	-686.55588210	Eh
Nuclear Repulsion	616.93088528	Eh
Electronic Energy	-1303.48676738	Eh
One Electron Energy	-2176.59024180	Eh
Two Electron Energy	873.10347442	Eh
Potential Energy	-1368.94023544	Eh
Kinetic Energy	682.38435335	Eh
Virial Ratio	2.00611317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40175	0.01290	-0.38885
y	0.17058	-0.05392	0.11665
z	-0.69049	0.10388	-0.58662
μ [Debye]			1.81330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5558821	Eh
Dispersion correction	-0.01067674	Eh
Final Single Point Energy	-686.48331062	Eh
Nuclear Repulsion	616.93088528	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF4_orca
O	0.867567	-2.292223	0.720052
H	0.878342	-1.599291	1.401972
H	1.238863	-1.855756	-0.066620
H	-2.137802	-1.362494	-0.343447
H	-0.681595	-2.675885	0.399136
H	1.246371	0.168282	3.149764
O	-0.388166	0.596714	-2.281851
H	-0.266502	1.463132	-1.856413
O	2.328985	1.349647	0.467652
H	1.703054	2.013002	0.130458
H	-1.163950	0.214921	-1.832913
H	2.350064	0.671400	-0.229447
O	-1.629390	-2.808227	0.118161
H	-1.605837	-3.481033	-0.564086
O	-2.383108	-0.428305	-0.601072
H	-3.326062	-0.429100	-0.774018
O	0.881276	0.091267	2.266734
H	1.497792	0.584511	1.657812
O	0.043390	2.719197	-0.480993
H	-0.171643	3.652019	-0.525652
H	-0.547663	2.315539	0.216170
O	1.727274	-0.672721	-1.418300
H	0.913340	-0.234330	-1.798281
H	2.264059	-0.949067	-2.162676
O	-1.400159	1.433161	1.277245
H	-1.845129	0.763208	0.728211
H	-0.730657	0.945508	1.788132

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	0.973251
O1	H2	0.972258
H4	O15	0.999627
H5	O13	0.997385
H6	O17	0.958628
O7	H11	0.974244
O7	H8	0.972872
O9	H10	0.972383
O9	H12	0.972836
O13	H14	0.958480
O15	H16	0.958683
O17	H18	0.997080
O19	H20	0.958327
O19	H21	0.999159
O22	H24	0.958437
O22	H23	0.999530
O25	H26	0.973793
O25	H27	0.973162

Total SCF energy

	Value	Units
Total Energy	-686.55592254	Eh
Nuclear Repulsion	616.94721953	Eh
Electronic Energy	-1303.50314207	Eh
One Electron Energy	-2176.62282959	Eh
Two Electron Energy	873.11968752	Eh
Potential Energy	-1368.94077216	Eh
Kinetic Energy	682.38484962	Eh
Virial Ratio	2.00611249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39978	0.01258	-0.38720
y	0.18940	-0.05777	0.13163
z	-0.68017	0.10144	-0.57872
μ [Debye]			1.80122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55592254	Eh
Dispersion correction	-0.01067692	Eh
Final Single Point Energy	-686.48335101	Eh
Nuclear Repulsion	616.94721953	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF4_orca
O	0.866999	-2.291389	0.718358
H	0.878816	-1.599026	1.400894
H	1.240357	-1.855506	-0.067674
H	-2.139959	-1.362661	-0.341261
H	-0.682509	-2.674269	0.400793
H	1.246206	0.167649	3.149949
O	-0.387587	0.597209	-2.280623
H	-0.265609	1.463339	-1.854517
O	2.329182	1.347064	0.467033
H	1.703784	2.011781	0.131446
H	-1.163221	0.214998	-1.831983
H	2.350074	0.670412	-0.231722
O	-1.630146	-2.807809	0.119586
H	-1.606562	-3.483325	-0.560060
O	-2.384206	-0.429124	-0.602274
H	-3.327213	-0.428874	-0.774854
O	0.881444	0.090313	2.266803
H	1.494395	0.589111	1.658435
O	0.043402	2.719319	-0.479835
H	-0.171999	3.652108	-0.524429
H	-0.547144	2.314951	0.217645
O	1.726490	-0.673969	-1.419544
H	0.917227	-0.228847	-1.801866
H	2.265961	-0.949650	-2.162322
O	-1.400504	1.431859	1.276120
H	-1.844754	0.762124	0.726208
H	-0.729714	0.944668	1.785774

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	0.973261
O1	H2	0.972297
H4	O15	0.999638
H5	O13	0.997460
H6	O17	0.958634
O7	H11	0.974152
O7	H8	0.972947
O9	H10	0.972415
O9	H12	0.972910
O13	H14	0.958539
O15	H16	0.958669
O17	H18	0.997306
O19	H20	0.958374
O19	H21	0.999368
O22	H24	0.958514
O22	H23	0.999605
O25	H26	0.973810
O25	H27	0.973171

Total SCF energy

	Value	Units
Total Energy	-686.55594596	Eh
Nuclear Repulsion	616.99855382	Eh
Electronic Energy	-1303.55449978	Eh
One Electron Energy	-2176.72936402	Eh
Two Electron Energy	873.17486423	Eh
Potential Energy	-1368.94004171	Eh
Kinetic Energy	682.38409576	Eh
Virial Ratio	2.00611364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39288	0.01126	-0.38162
y	0.20146	-0.06099	0.14047
z	-0.67487	0.09971	-0.57517
μ [Debye]			1.79046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55594596	Eh
Dispersion correction	-0.01067816	Eh
Final Single Point Energy	-686.48335745	Eh
Nuclear Repulsion	616.99855382	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF4_orca
O	0.867444	-2.290638	0.717385
H	0.878624	-1.598241	1.399852
H	1.239195	-1.854256	-0.069178
H	-2.140066	-1.362991	-0.342169
H	-0.681946	-2.673916	0.400363
H	1.245461	0.167975	3.149744
O	-0.386062	0.597768	-2.280191
H	-0.264940	1.463904	-1.853833
O	2.329310	1.347051	0.467155
H	1.703748	2.011490	0.131336
H	-1.162134	0.215116	-1.832628
H	2.350211	0.669860	-0.231083
O	-1.630367	-2.807268	0.121603
H	-1.608802	-3.484437	-0.556458
O	-2.384285	-0.429407	-0.603136
H	-3.327338	-0.428809	-0.775448
O	0.881668	0.090139	2.266242
H	1.493948	0.590415	1.658417
O	0.042681	2.719165	-0.479922
H	-0.172332	3.652078	-0.523586
H	-0.544515	2.315097	0.220655
O	1.728579	-0.672399	-1.420175
H	0.915156	-0.232443	-1.800073
H	2.265826	-0.948769	-2.164292
O	-1.400532	1.430842	1.275077
H	-1.844772	0.761083	0.725160
H	-0.730227	0.943645	1.785488

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	0.973298
O1	H2	0.972265
H4	O15	0.999663
H5	O13	0.997493
H6	O17	0.958634
O7	H11	0.974178
O7	H8	0.972956
O9	H10	0.972410
O9	H12	0.972914
O13	H14	0.958535
O15	H16	0.958666
O17	H18	0.997303
O19	H20	0.958365
O19	H21	0.999439
O22	H24	0.958501
O22	H23	0.999770
O25	H26	0.973825
O25	H27	0.973236

Total SCF energy

	Value	Units
Total Energy	-686.55596321	Eh
Nuclear Repulsion	617.03861339	Eh
Electronic Energy	-1303.59457660	Eh
One Electron Energy	-2176.80846910	Eh
Two Electron Energy	873.21389250	Eh
Potential Energy	-1368.93983221	Eh
Kinetic Energy	682.38386900	Eh
Virial Ratio	2.00611400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40101	0.01269	-0.38832
y	0.19668	-0.05977	0.13692
z	-0.67072	0.09828	-0.57245
μ [Debye]			1.79234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55596321	Eh
Dispersion correction	-0.01068032	Eh
Final Single Point Energy	-686.48335833	Eh
Nuclear Repulsion	617.03861339	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF4_orca
O	0.867444	-2.290638	0.717385
H	0.878624	-1.598241	1.399852
H	1.239195	-1.854256	-0.069178
H	-2.140066	-1.362991	-0.342169
H	-0.681946	-2.673916	0.400363
H	1.245461	0.167975	3.149744
O	-0.386062	0.597768	-2.280191
H	-0.264940	1.463904	-1.853833
O	2.329310	1.347051	0.467155
H	1.703748	2.011490	0.131336
H	-1.162134	0.215116	-1.832628
H	2.350211	0.669860	-0.231083
O	-1.630367	-2.807268	0.121603
H	-1.608802	-3.484437	-0.556458
O	-2.384285	-0.429407	-0.603136
H	-3.327338	-0.428809	-0.775448
O	0.881668	0.090139	2.266242
H	1.493948	0.590415	1.658417
O	0.042681	2.719165	-0.479922
H	-0.172332	3.652078	-0.523586
H	-0.544515	2.315097	0.220655
O	1.728579	-0.672399	-1.420175
H	0.915156	-0.232443	-1.800073
H	2.265826	-0.948769	-2.164292
O	-1.400532	1.430842	1.275077
H	-1.844772	0.761083	0.725160
H	-0.730227	0.943645	1.785488

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	0.973298
O1	H2	0.972265
H4	O15	0.999663
H5	O13	0.997493
H6	O17	0.958634
O7	H11	0.974178
O7	H8	0.972956
O9	H10	0.972410
O9	H12	0.972914
O13	H14	0.958535
O15	H16	0.958666
O17	H18	0.997303
O19	H20	0.958365
O19	H21	0.999439
O22	H24	0.958501
O22	H23	0.999770
O25	H26	0.973825
O25	H27	0.973236

Total SCF energy

	Value	Units
Total Energy	-686.55596212	Eh
Nuclear Repulsion	617.03861339	Eh
Electronic Energy	-1303.59457551	Eh
One Electron Energy	-2176.80845645	Eh
Two Electron Energy	873.21388094	Eh
Potential Energy	-1368.93976900	Eh
Kinetic Energy	682.38380689	Eh
Virial Ratio	2.00611409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40101	0.01274	-0.38827
y	0.19668	-0.05973	0.13695
z	-0.67072	0.09825	-0.57248
μ [Debye]			1.79235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55596212	Eh
Dispersion correction	-0.01068032	Eh
Final Single Point Energy	-686.48335724	Eh
Nuclear Repulsion	617.03861339	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results