/9H2O/9Agua-solo/basicity/gas CONF150

Title:	/9H2O/9Agua-solo/basicity/gas CONF150_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497532
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF150_orca
O	1.006236	1.444232	-2.709626
H	0.159627	1.607299	-2.258299
H	1.264963	2.265083	-3.132808
H	1.319830	0.735791	0.390383
H	3.270356	0.325065	-0.826002
H	1.366617	-1.275158	4.890214
O	-3.323921	2.729547	-0.302065
H	-4.156917	2.353187	-0.012277
O	0.502935	0.902628	0.933482
H	0.269671	-0.017393	1.436905
H	-3.510636	3.627314	-0.583929
H	-0.246072	1.120998	0.243528
O	2.322204	0.171116	-0.854716
H	1.958655	0.662236	-1.642834
O	0.910999	-2.250505	-0.610249
H	1.561471	-1.548529	-0.792768
O	1.181409	-1.951960	4.235404
H	0.821197	-2.698814	4.719579
O	-0.001221	-1.270195	1.930416
H	0.273700	-1.908857	1.253519
H	0.418942	-1.519068	2.786321
O	-1.513935	-1.208797	-1.640727
H	-1.651761	-1.422893	-2.564961
H	-0.731846	-1.708820	-1.351408
O	-1.142234	1.287140	-0.912094
H	-1.951469	1.817069	-0.730537
H	-1.414163	0.376809	-1.207244
H	1.306633	-3.080466	-0.886500

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	0.959072
O1	H2	0.973157
H4	O9	0.995042
H5	O13	0.960998
H6	O17	0.959760
O7	H11	0.959320
O7	H8	0.958909
O9	H12	1.041505
O9	H10	1.074377
O13	H14	0.997245
O15	H28	0.960040
O15	H16	0.974268
O17	H18	0.960192
O19	H21	0.985418
O19	H20	0.970392
O22	H24	0.972313
O22	H23	0.958667
O25	H26	0.984200
O25	H27	0.994868

Total SCF energy

	Value	Units
Total Energy	-686.92681287	Eh
Nuclear Repulsion	592.98704353	Eh
Electronic Energy	-1279.91385640	Eh
One Electron Energy	-2116.23840174	Eh
Two Electron Energy	836.32454533	Eh
Potential Energy	-1369.65983446	Eh
Kinetic Energy	682.73302158	Eh
Virial Ratio	2.00614265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37245	-0.03697	0.33548
y	0.01717	0.17856	0.19573
z	-0.34456	0.61914	0.27458
μ [Debye]			1.20903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92681287	Eh
Dispersion correction	-0.00982343	Eh
Final Single Point Energy	-686.86158799	Eh
Nuclear Repulsion	592.98704353	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF150_orca
O	1.007444	1.445645	-2.710713
H	0.161196	1.608407	-2.258805
H	1.267134	2.266685	-3.133646
H	1.318558	0.735319	0.391434
H	3.270783	0.326496	-0.825642
H	1.370018	-1.275825	4.891008
O	-3.323553	2.730039	-0.302995
H	-4.156843	2.353959	-0.012358
O	0.501876	0.901188	0.934767
H	0.269301	-0.019200	1.438783
H	-3.511356	3.626142	-0.588608
H	-0.247373	1.119194	0.245663
O	2.322755	0.172920	-0.854991
H	1.959491	0.660831	-1.645360
O	0.910755	-2.250544	-0.611809
H	1.561007	-1.548251	-0.793678
O	1.182159	-1.953454	4.237363
H	0.820068	-2.697727	4.723995
O	0.000110	-1.270717	1.932311
H	0.275535	-1.909247	1.255755
H	0.420450	-1.519408	2.788462
O	-1.516387	-1.208946	-1.640799
H	-1.656004	-1.420581	-2.566035
H	-0.731993	-1.707371	-1.354927
O	-1.143068	1.286546	-0.911541
H	-1.952785	1.815974	-0.729956
H	-1.414006	0.376687	-1.208725
H	1.305999	-3.080695	-0.888246

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	0.959384
O1	H2	0.973061
H4	O9	0.994833
H5	O13	0.960835
H6	O17	0.960065
O7	H11	0.959086
O7	H8	0.959311
O9	H12	1.041040
O9	H10	1.074820
O13	H14	0.997347
O15	H28	0.960097
O15	H16	0.974228
O17	H18	0.960137
O19	H21	0.985661
O19	H20	0.970210
O22	H24	0.972329
O22	H23	0.959346
O25	H26	0.984332
O25	H27	0.994771

Total SCF energy

	Value	Units
Total Energy	-686.92675088	Eh
Nuclear Repulsion	592.81982190	Eh
Electronic Energy	-1279.74657278	Eh
One Electron Energy	-2115.90803855	Eh
Two Electron Energy	836.16146576	Eh
Potential Energy	-1369.65631905	Eh
Kinetic Energy	682.72956818	Eh
Virial Ratio	2.00614765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37343	-0.03710	0.33634
y	0.01854	0.17612	0.19466
z	-0.34911	0.62357	0.27446
μ [Debye]			1.20927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92675088	Eh
Dispersion correction	-0.00981755	Eh
Final Single Point Energy	-686.86158641	Eh
Nuclear Repulsion	592.8198219	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF150_orca
O	1.008901	1.447662	-2.713554
H	0.163963	1.611622	-2.260134
H	1.270529	2.268076	-3.137074
H	1.316980	0.734270	0.392980
H	3.271445	0.327192	-0.823215
H	1.378650	-1.277042	4.892748
O	-3.322801	2.730713	-0.304955
H	-4.156224	2.355188	-0.012775
O	0.500748	0.897778	0.936973
H	0.269378	-0.023808	1.442036
H	-3.513276	3.622979	-0.600416
H	-0.248477	1.116479	0.249410
O	2.323590	0.174484	-0.856937
H	1.962147	0.669234	-1.643795
O	0.909604	-2.249561	-0.616162
H	1.561011	-1.548264	-0.796630
O	1.183928	-1.955931	4.241919
H	0.817055	-2.694608	4.733631
O	0.003687	-1.272319	1.936496
H	0.277476	-1.911793	1.260426
H	0.424139	-1.521430	2.792899
O	-1.521429	-1.208439	-1.643413
H	-1.662745	-1.416314	-2.569855
H	-0.736068	-1.707152	-1.360614
O	-1.144304	1.284847	-0.910764
H	-1.953304	1.815900	-0.729724
H	-1.416296	0.375004	-1.206385
H	1.302959	-3.080705	-0.892415

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	0.959634
O1	H2	0.972827
H4	O9	0.994433
H5	O13	0.960670
H6	O17	0.960409
O7	H11	0.959019
O7	H8	0.959678
O9	H12	1.040150
O9	H10	1.076077
O13	H14	0.997278
O15	H28	0.960127
O15	H16	0.974021
O17	H18	0.960219
O19	H21	0.986034
O19	H20	0.970030
O22	H24	0.972359
O22	H23	0.959936
O25	H26	0.984517
O25	H27	0.994578

Total SCF energy

	Value	Units
Total Energy	-686.92663067	Eh
Nuclear Repulsion	592.48837761	Eh
Electronic Energy	-1279.41500828	Eh
One Electron Energy	-2115.25811825	Eh
Two Electron Energy	835.84310998	Eh
Potential Energy	-1369.65385927	Eh
Kinetic Energy	682.72722860	Eh
Virial Ratio	2.00615092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37386	-0.03757	0.33629
y	0.02739	0.16940	0.19679
z	-0.34399	0.62996	0.28597
μ [Debye]			1.22849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92663067	Eh
Dispersion correction	-0.00980438	Eh
Final Single Point Energy	-686.86159057	Eh
Nuclear Repulsion	592.48837761	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF150_orca
O	1.010643	1.450387	-2.712749
H	0.164049	1.613172	-2.262194
H	1.271840	2.270403	-3.136596
H	1.316630	0.734633	0.394816
H	3.272081	0.329244	-0.822873
H	1.385794	-1.277561	4.893373
O	-3.322601	2.731467	-0.305452
H	-4.155606	2.355834	-0.013289
O	0.500240	0.895475	0.939015
H	0.271072	-0.027652	1.444369
H	-3.515293	3.620507	-0.610224
H	-0.248771	1.113982	0.251773
O	2.324165	0.176319	-0.855471
H	1.962146	0.667092	-1.644366
O	0.908805	-2.248250	-0.617539
H	1.559099	-1.546984	-0.801594
O	1.185099	-1.956769	4.244943
H	0.814282	-2.691737	4.739558
O	0.006238	-1.274102	1.939387
H	0.277401	-1.914697	1.263207
H	0.426564	-1.523800	2.795682
O	-1.524335	-1.207699	-1.645488
H	-1.665171	-1.415033	-2.571493
H	-0.740119	-1.707655	-1.362005
O	-1.144148	1.284704	-0.910087
H	-1.952899	1.816141	-0.729655
H	-1.416726	0.375757	-1.208069
H	1.300776	-3.079112	-0.896285

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	0.959321
O1	H2	0.972738
H4	O9	0.994241
H5	O13	0.960725
H6	O17	0.960241
O7	H11	0.959379
O7	H8	0.959352
O9	H12	1.039742
O9	H10	1.077063
O13	H14	0.997131
O15	H28	0.960038
O15	H16	0.973926
O17	H18	0.960379
O19	H21	0.986035
O19	H20	0.970109
O22	H24	0.972272
O22	H23	0.959327
O25	H26	0.984408
O25	H27	0.994624

Total SCF energy

	Value	Units
Total Energy	-686.92656677	Eh
Nuclear Repulsion	592.32691452	Eh
Electronic Energy	-1279.25348129	Eh
One Electron Energy	-2114.94034306	Eh
Two Electron Energy	835.68686177	Eh
Potential Energy	-1369.65460579	Eh
Kinetic Energy	682.72803902	Eh
Virial Ratio	2.00614963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.36823	-0.03569	0.33255
y	0.02148	0.16670	0.18818
z	-0.36190	0.63734	0.27544
μ [Debye]			1.19725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92656677	Eh
Dispersion correction	-0.00979781	Eh
Final Single Point Energy	-686.86159624	Eh
Nuclear Repulsion	592.32691452	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF150_orca
O	1.010522	1.451207	-2.711819
H	0.164267	1.614018	-2.260561
H	1.270662	2.271534	-3.135252
H	1.317298	0.731970	0.395870
H	3.271868	0.329362	-0.823601
H	1.388707	-1.277183	4.893001
O	-3.323319	2.732074	-0.306965
H	-4.155554	2.356303	-0.013654
O	0.500597	0.893843	0.939510
H	0.269654	-0.029581	1.444060
H	-3.516395	3.620398	-0.613231
H	-0.247192	1.114121	0.251418
O	2.323836	0.176144	-0.855009
H	1.961619	0.666947	-1.643573
O	0.906569	-2.248849	-0.619162
H	1.557419	-1.546570	-0.797964
O	1.185311	-1.956189	4.245634
H	0.813321	-2.690300	4.740447
O	0.006990	-1.275832	1.939682
H	0.280018	-1.915838	1.263679
H	0.427852	-1.523221	2.796248
O	-1.525548	-1.207609	-1.646263
H	-1.665363	-1.415981	-2.571695
H	-0.741344	-1.706747	-1.361893
O	-1.143410	1.285306	-0.909955
H	-1.952486	1.815706	-0.729258
H	-1.415893	0.377109	-1.210310
H	1.301247	-3.078073	-0.898690

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	0.959117
O1	H2	0.972774
H4	O9	0.994358
H5	O13	0.960847
H6	O17	0.959950
O7	H11	0.959269
O7	H8	0.959088
O9	H12	1.039799
O9	H10	1.077319
O13	H14	0.996956
O15	H28	0.959958
O15	H16	0.974049
O17	H18	0.960279
O19	H21	0.985917
O19	H20	0.970120
O22	H24	0.972101
O22	H23	0.958849
O25	H26	0.984164
O25	H27	0.994627

Total SCF energy

	Value	Units
Total Energy	-686.92657747	Eh
Nuclear Repulsion	592.31791070	Eh
Electronic Energy	-1279.24448817	Eh
One Electron Energy	-2114.91567134	Eh
Two Electron Energy	835.67118317	Eh
Potential Energy	-1369.65875496	Eh
Kinetic Energy	682.73217748	Eh
Virial Ratio	2.00614355

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37481	-0.03542	0.33940
y	0.02518	0.16477	0.18995
z	-0.35957	0.63872	0.27915
μ [Debye]			1.21687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92657747	Eh
Dispersion correction	-0.00979855	Eh
Final Single Point Energy	-686.8615989	Eh
Nuclear Repulsion	592.3179107	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF150_orca
O	1.010522	1.451207	-2.711819
H	0.164267	1.614018	-2.260561
H	1.270662	2.271534	-3.135252
H	1.317298	0.731970	0.395870
H	3.271868	0.329362	-0.823601
H	1.388707	-1.277183	4.893001
O	-3.323319	2.732074	-0.306965
H	-4.155554	2.356303	-0.013654
O	0.500597	0.893843	0.939510
H	0.269654	-0.029581	1.444060
H	-3.516395	3.620398	-0.613231
H	-0.247192	1.114121	0.251418
O	2.323836	0.176144	-0.855009
H	1.961619	0.666947	-1.643573
O	0.906569	-2.248849	-0.619162
H	1.557419	-1.546570	-0.797964
O	1.185311	-1.956189	4.245634
H	0.813321	-2.690300	4.740447
O	0.006990	-1.275832	1.939682
H	0.280018	-1.915838	1.263679
H	0.427852	-1.523221	2.796248
O	-1.525548	-1.207609	-1.646263
H	-1.665363	-1.415981	-2.571695
H	-0.741344	-1.706747	-1.361893
O	-1.143410	1.285306	-0.909955
H	-1.952486	1.815706	-0.729258
H	-1.415893	0.377109	-1.210310
H	1.301247	-3.078073	-0.898690

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	0.959117
O1	H2	0.972774
H4	O9	0.994358
H5	O13	0.960847
H6	O17	0.959950
O7	H11	0.959269
O7	H8	0.959088
O9	H12	1.039799
O9	H10	1.077319
O13	H14	0.996956
O15	H28	0.959958
O15	H16	0.974049
O17	H18	0.960279
O19	H21	0.985917
O19	H20	0.970120
O22	H24	0.972101
O22	H23	0.958849
O25	H26	0.984164
O25	H27	0.994627

Total SCF energy

	Value	Units
Total Energy	-686.92656169	Eh
Nuclear Repulsion	592.31791070	Eh
Electronic Energy	-1279.24447239	Eh
One Electron Energy	-2114.91466176	Eh
Two Electron Energy	835.67018937	Eh
Potential Energy	-1369.65774802	Eh
Kinetic Energy	682.73118633	Eh
Virial Ratio	2.00614499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37481	-0.03543	0.33938
y	0.02518	0.16476	0.18994
z	-0.35957	0.63870	0.27913
μ [Debye]			1.21680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92656169	Eh
Dispersion correction	-0.00979855	Eh
Final Single Point Energy	-686.86158312	Eh
Nuclear Repulsion	592.3179107	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