/9H2O/9Agua-solo/basicity/gas CONF148

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF148_orca
O	0.348423	-2.231684	-0.523284
H	1.084315	-1.726409	-0.894196
H	0.354166	-2.068465	0.427970
H	0.599752	1.368499	0.622593
H	2.542171	-0.402278	-2.506124
H	-3.361702	-2.715150	1.676592
O	2.961563	3.913167	-0.254122
H	2.399313	4.684018	-0.363188
O	-0.408283	1.216026	0.913922
H	-0.484267	0.359689	1.449096
H	3.716003	4.204911	0.263568
H	-1.028743	1.153810	0.100824
O	2.577485	-0.573779	-1.560440
H	3.429223	-0.992199	-1.402125
O	1.941621	1.494904	0.281698
H	2.242507	0.893387	-0.417558
O	-2.951725	-1.904188	1.368881
H	-2.873623	-1.969636	0.400310
O	-0.588999	-1.064621	2.079984
H	-0.401275	-1.123579	3.020738
H	-1.507892	-1.424863	1.932546
O	-2.111156	-1.730949	-1.273932
H	-1.166956	-1.986383	-1.092877
H	-2.402640	-2.224777	-2.044526
O	-1.903444	0.952073	-1.107985
H	-2.755913	1.393418	-1.079649
H	-2.073035	-0.000548	-1.284761
H	2.297050	2.394253	0.099021

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	0.966652
O1	H3	0.965172
H4	O9	1.060309
H5	O13	0.961758
H6	O17	0.959389
O7	H11	0.960363
O7	H8	0.960329
O9	H12	1.024680
O9	H10	1.012669
O13	H14	0.962079
O15	H16	0.970213
O15	H28	0.984139
O17	H18	0.973916
O19	H20	0.961111
O19	H21	0.997936
O22	H23	0.994757
O22	H24	0.960544
O25	H27	0.983615
O25	H26	0.960360

Total SCF energy

	Value	Units
Total Energy	-686.92721968	Eh
Nuclear Repulsion	591.48361149	Eh
Electronic Energy	-1278.41083116	Eh
One Electron Energy	-2113.06139758	Eh
Two Electron Energy	834.65056642	Eh
Potential Energy	-1369.67502267	Eh
Kinetic Energy	682.74780299	Eh
Virial Ratio	2.00612146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.73823	0.24486	0.98310
y	-0.27470	0.61942	0.34472
z	-0.77165	0.13323	-0.63842
μ [Debye]			3.10567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92721968	Eh
Dispersion correction	-0.00968249	Eh
Final Single Point Energy	-686.86440078	Eh
Nuclear Repulsion	591.48361149	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF148_orca
O	0.348178	-2.229435	-0.523699
H	1.084523	-1.724774	-0.894572
H	0.353271	-2.066091	0.427540
H	0.598403	1.367545	0.620991
H	2.544441	-0.401926	-2.506293
H	-3.360628	-2.715226	1.676441
O	2.962412	3.912697	-0.255705
H	2.401011	4.683244	-0.366022
O	-0.409317	1.216163	0.914062
H	-0.484970	0.360596	1.450055
H	3.714818	4.204341	0.264330
H	-1.030910	1.153457	0.101932
O	2.578213	-0.573675	-1.560731
H	3.429311	-0.992695	-1.401710
O	1.940978	1.495091	0.282488
H	2.243137	0.893988	-0.416387
O	-2.951611	-1.903703	1.369264
H	-2.872832	-1.969141	0.400856
O	-0.589191	-1.064201	2.080523
H	-0.401239	-1.125047	3.020959
H	-1.505959	-1.429169	1.931337
O	-2.111272	-1.730754	-1.274411
H	-1.167819	-1.988314	-1.091490
H	-2.403706	-2.225527	-2.043935
O	-1.903916	0.952754	-1.108016
H	-2.756321	1.394343	-1.080400
H	-2.073338	0.000337	-1.285610
H	2.298275	2.393764	0.101180

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	0.966661
O1	H3	0.965175
H4	O9	1.060333
H5	O13	0.961627
H6	O17	0.959282
O7	H11	0.960004
O7	H8	0.959731
O9	H12	1.024629
O9	H10	1.012426
O13	H14	0.961890
O15	H16	0.970078
O15	H28	0.983945
O17	H18	0.973808
O19	H20	0.960962
O19	H21	0.997959
O22	H23	0.994938
O22	H24	0.960461
O25	H27	0.983535
O25	H26	0.960395

Total SCF energy

	Value	Units
Total Energy	-686.92721173	Eh
Nuclear Repulsion	591.48444896	Eh
Electronic Energy	-1278.41166069	Eh
One Electron Energy	-2113.06054544	Eh
Two Electron Energy	834.64888475	Eh
Potential Energy	-1369.67921336	Eh
Kinetic Energy	682.75200163	Eh
Virial Ratio	2.00611527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.74084	0.24327	0.98411
y	-0.28497	0.62227	0.33730
z	-0.76921	0.13280	-0.63641
μ [Debye]			3.09981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92721173	Eh
Dispersion correction	-0.00968251	Eh
Final Single Point Energy	-686.86440622	Eh
Nuclear Repulsion	591.48444896	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF148_orca
O	0.347765	-2.227379	-0.523525
H	1.084512	-1.723727	-0.895044
H	0.352638	-2.062967	0.427535
H	0.597615	1.368225	0.622741
H	2.546580	-0.401628	-2.506098
H	-3.358988	-2.717339	1.675985
O	2.963916	3.911987	-0.256745
H	2.403136	4.682341	-0.369407
O	-0.410299	1.215741	0.914399
H	-0.485696	0.360224	1.450165
H	3.714374	4.204042	0.265578
H	-1.030993	1.153067	0.101548
O	2.579082	-0.574048	-1.560659
H	3.429832	-0.993390	-1.401145
O	1.940259	1.495322	0.283280
H	2.242293	0.894034	-0.415366
O	-2.951160	-1.904938	1.369703
H	-2.873153	-1.968952	0.401188
O	-0.589121	-1.065616	2.079909
H	-0.399748	-1.127017	3.019962
H	-1.507481	-1.427108	1.932286
O	-2.111804	-1.731596	-1.273909
H	-1.166949	-1.985861	-1.093077
H	-2.404492	-2.226602	-2.043127
O	-1.904717	0.952776	-1.107856
H	-2.756830	1.394988	-1.080609
H	-2.074486	0.000541	-1.285695
H	2.297866	2.393515	0.100968

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	0.966689
O1	H3	0.965179
H4	O9	1.060286
H5	O13	0.961582
H6	O17	0.959233
O7	H11	0.959846
O7	H8	0.959485
O9	H12	1.024654
O9	H10	1.012245
O13	H14	0.961805
O15	H16	0.969989
O15	H28	0.983804
O17	H18	0.973758
O19	H20	0.960902
O19	H21	0.997925
O22	H23	0.995039
O22	H24	0.960413
O25	H27	0.983463
O25	H26	0.960412

Total SCF energy

	Value	Units
Total Energy	-686.92722576	Eh
Nuclear Repulsion	591.49457206	Eh
Electronic Energy	-1278.42179781	Eh
One Electron Energy	-2113.07794546	Eh
Two Electron Energy	834.65614765	Eh
Potential Energy	-1369.67996775	Eh
Kinetic Energy	682.75274199	Eh
Virial Ratio	2.00611420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.74227	0.24255	0.98482
y	-0.27806	0.62176	0.34370
z	-0.77132	0.13393	-0.63739
μ [Debye]			3.10710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92722576	Eh
Dispersion correction	-0.0096834	Eh
Final Single Point Energy	-686.86440899	Eh
Nuclear Repulsion	591.49457206	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF148_orca
O	0.347765	-2.227379	-0.523525
H	1.084512	-1.723727	-0.895044
H	0.352638	-2.062967	0.427535
H	0.597615	1.368225	0.622741
H	2.546580	-0.401628	-2.506098
H	-3.358988	-2.717339	1.675985
O	2.963916	3.911987	-0.256745
H	2.403136	4.682341	-0.369407
O	-0.410299	1.215741	0.914399
H	-0.485696	0.360224	1.450165
H	3.714374	4.204042	0.265578
H	-1.030993	1.153067	0.101548
O	2.579082	-0.574048	-1.560659
H	3.429832	-0.993390	-1.401145
O	1.940259	1.495322	0.283280
H	2.242293	0.894034	-0.415366
O	-2.951160	-1.904938	1.369703
H	-2.873153	-1.968952	0.401188
O	-0.589121	-1.065616	2.079909
H	-0.399748	-1.127017	3.019962
H	-1.507481	-1.427108	1.932286
O	-2.111804	-1.731596	-1.273909
H	-1.166949	-1.985861	-1.093077
H	-2.404492	-2.226602	-2.043127
O	-1.904717	0.952776	-1.107856
H	-2.756830	1.394988	-1.080609
H	-2.074486	0.000541	-1.285695
H	2.297866	2.393515	0.100968

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	0.966689
O1	H3	0.965179
H4	O9	1.060286
H5	O13	0.961582
H6	O17	0.959233
O7	H11	0.959846
O7	H8	0.959485
O9	H12	1.024654
O9	H10	1.012245
O13	H14	0.961805
O15	H16	0.969989
O15	H28	0.983804
O17	H18	0.973758
O19	H20	0.960902
O19	H21	0.997925
O22	H23	0.995039
O22	H24	0.960413
O25	H27	0.983463
O25	H26	0.960412

Total SCF energy

	Value	Units
Total Energy	-686.92723199	Eh
Nuclear Repulsion	591.49457206	Eh
Electronic Energy	-1278.42180404	Eh
One Electron Energy	-2113.07830713	Eh
Two Electron Energy	834.65650309	Eh
Potential Energy	-1369.68037079	Eh
Kinetic Energy	682.75313880	Eh
Virial Ratio	2.00611362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.74227	0.24255	0.98482
y	-0.27806	0.62170	0.34364
z	-0.77132	0.13394	-0.63738
μ [Debye]			3.10704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92723199	Eh
Dispersion correction	-0.0096834	Eh
Final Single Point Energy	-686.86441522	Eh
Nuclear Repulsion	591.49457206	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF148_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497528
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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