/9H2O/9Agua-solo/basicity/gas CONF198

Title:	/9H2O/9Agua-solo/basicity/gas CONF198_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497568
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 )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF198_orca
O	-5.664365	-0.248479	1.128922
H	-5.939756	-0.508862	2.010141
H	-6.463983	-0.173742	0.604314
H	1.439644	0.868904	1.315746
H	2.389956	-3.106251	-0.293487
H	3.422229	-0.853514	-1.210548
O	-3.439898	1.128322	0.533739
H	-4.256177	0.629901	0.761439
O	0.674363	1.378414	0.934375
H	-0.369719	0.633142	0.888560
H	-3.516504	1.993966	0.941236
H	0.927972	1.581724	0.011447
O	2.237242	-2.158528	-0.285468
H	1.370295	-2.003956	-0.698171
O	2.684552	-0.171041	1.634789
H	2.548254	-1.012718	1.167737
O	3.651752	0.037241	-1.516166
H	4.217057	0.405999	-0.831577
O	-1.240223	-0.068486	0.750087
H	-1.055774	-0.561617	-0.082520
H	-2.142695	0.416946	0.683690
O	-0.123363	-1.085688	-1.493375
H	-0.558404	-1.460605	-2.263680
H	0.326793	-0.256939	-1.781708
O	1.316274	1.173047	-1.759367
H	1.279071	1.836690	-2.453109
H	2.252482	0.828597	-1.727976
H	2.913569	-0.377218	2.543311

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	0.959263
O1	H3	0.959264
H4	O9	0.995339
H5	O13	0.959982
H6	O17	0.969292
O7	H8	0.983149
O7	H11	0.959824
O9	H12	0.978493
O9	H10	1.283603
H10	O19	1.126603
O13	H14	0.972529
O15	H28	0.959359
O15	H16	0.972180
O17	H18	0.961361
O19	H21	1.026893
O19	H20	0.985106
O22	H24	0.986205
O22	H23	0.960829
O25	H27	0.998056
O25	H26	0.960773

Total SCF energy

	Value	Units
Total Energy	-686.92779897	Eh
Nuclear Repulsion	583.85482421	Eh
Electronic Energy	-1270.78262318	Eh
One Electron Energy	-2097.74297663	Eh
Two Electron Energy	826.96035345	Eh
Potential Energy	-1369.65742621	Eh
Kinetic Energy	682.72962724	Eh
Virial Ratio	2.00614910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17387	-0.51296	-1.68683
y	-0.89957	0.19727	-0.70230
z	-0.21688	0.32174	0.10486
μ [Debye]			4.65199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92779897	Eh
Dispersion correction	-0.00982392	Eh
Final Single Point Energy	-686.8625722	Eh
Nuclear Repulsion	583.85482421	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF198_orca
O	-5.664553	-0.246951	1.129389
H	-5.939626	-0.508947	2.010419
H	-6.464119	-0.173209	0.604032
H	1.439933	0.869415	1.316287
H	2.389833	-3.107596	-0.293898
H	3.420531	-0.851106	-1.211409
O	-3.440486	1.127506	0.533966
H	-4.256507	0.628897	0.762513
O	0.675063	1.379866	0.935319
H	-0.370686	0.635370	0.887116
H	-3.516522	1.993218	0.941650
H	0.929536	1.585636	0.013203
O	2.238386	-2.159587	-0.286044
H	1.371829	-2.003769	-0.699487
O	2.684008	-0.172144	1.633987
H	2.544596	-1.013902	1.167994
O	3.653067	0.039255	-1.515618
H	4.214258	0.407474	-0.827942
O	-1.239421	-0.068119	0.749910
H	-1.055329	-0.561649	-0.082317
H	-2.143196	0.414906	0.683782
O	-0.122151	-1.084850	-1.492764
H	-0.558710	-1.460999	-2.261654
H	0.326875	-0.256807	-1.783363
O	1.317727	1.172078	-1.759552
H	1.279251	1.834116	-2.454995
H	2.253361	0.825378	-1.730715
H	2.913690	-0.378228	2.542586

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	0.959438
O1	H3	0.959554
H4	O9	0.995351
H5	O13	0.960062
H6	O17	0.969205
O7	H8	0.983227
O7	H11	0.959919
O9	H12	0.978466
O9	H10	1.284597
H10	O19	1.126243
O13	H14	0.972695
O15	H28	0.959571
O15	H16	0.972184
O17	H18	0.960947
O19	H21	1.026886
O19	H20	0.984918
O22	H24	0.985762
O22	H23	0.960866
O25	H27	0.998220
O25	H26	0.960945

Total SCF energy

	Value	Units
Total Energy	-686.92779510	Eh
Nuclear Repulsion	583.84008000	Eh
Electronic Energy	-1270.76787510	Eh
One Electron Energy	-2097.71347129	Eh
Two Electron Energy	826.94559619	Eh
Potential Energy	-1369.65669499	Eh
Kinetic Energy	682.72889989	Eh
Virial Ratio	2.00615016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18753	-0.51244	-1.69997
y	-0.90537	0.19634	-0.70903
z	-0.21958	0.32448	0.10489
μ [Debye]			4.68935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9277951	Eh
Dispersion correction	-0.00982372	Eh
Final Single Point Energy	-686.86257073	Eh
Nuclear Repulsion	583.84008	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF198_orca
O	-5.664647	-0.246247	1.129923
H	-5.939720	-0.508683	2.010894
H	-6.464050	-0.172213	0.604131
H	1.440659	0.871540	1.316317
H	2.390410	-3.107881	-0.295138
H	3.420643	-0.850356	-1.212017
O	-3.441270	1.126486	0.534149
H	-4.257037	0.627444	0.763149
O	0.675190	1.381515	0.936002
H	-0.369654	0.633882	0.888727
H	-3.517517	1.992344	0.941563
H	0.929210	1.588235	0.014114
O	2.238617	-2.159864	-0.287345
H	1.371658	-2.004367	-0.700173
O	2.682582	-0.173056	1.633468
H	2.543481	-1.014745	1.167192
O	3.653122	0.040407	-1.514855
H	4.211588	0.408736	-0.825221
O	-1.238870	-0.067642	0.749706
H	-1.055313	-0.560294	-0.083062
H	-2.142125	0.416251	0.684081
O	-0.121945	-1.085425	-1.492543
H	-0.559210	-1.461763	-2.260922
H	0.327094	-0.257826	-1.783821
O	1.318131	1.170113	-1.762107
H	1.281011	1.831137	-2.458637
H	2.255145	0.827021	-1.726948
H	2.913452	-0.379495	2.541784

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	0.959504
O1	H3	0.959679
H4	O9	0.995317
H5	O13	0.960124
H6	O17	0.969132
O7	H8	0.983341
O7	H11	0.959953
O9	H12	0.978334
O9	H10	1.285647
H10	O19	1.125611
O13	H14	0.972741
O15	H28	0.959665
O15	H16	0.972215
O17	H18	0.960805
O19	H21	1.026805
O19	H20	0.984836
O22	H24	0.985596
O22	H23	0.960852
O25	H27	0.998471
O25	H26	0.960981

Total SCF energy

	Value	Units
Total Energy	-686.92779015	Eh
Nuclear Repulsion	583.82703044	Eh
Electronic Energy	-1270.75482059	Eh
One Electron Energy	-2097.68689364	Eh
Two Electron Energy	826.93207305	Eh
Potential Energy	-1369.65611604	Eh
Kinetic Energy	682.72832588	Eh
Virial Ratio	2.00615100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18566	-0.51472	-1.70037
y	-0.90339	0.19417	-0.70922
z	-0.21392	0.32515	0.11123
μ [Debye]			4.69141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92779015	Eh
Dispersion correction	-0.00982349	Eh
Final Single Point Energy	-686.8625741	Eh
Nuclear Repulsion	583.82703044	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF198_orca
O	-5.664733	-0.246543	1.130402
H	-5.940080	-0.508307	2.011358
H	-6.463896	-0.171323	0.604741
H	1.439835	0.871510	1.316681
H	2.391190	-3.107113	-0.297050
H	3.423259	-0.851167	-1.211127
O	-3.441509	1.125430	0.534691
H	-4.258049	0.627087	0.762925
O	0.675330	1.383179	0.936918
H	-0.370447	0.635413	0.888720
H	-3.517822	1.991583	0.941305
H	0.929284	1.589629	0.015268
O	2.237891	-2.159373	-0.288635
H	1.370631	-2.004968	-0.701059
O	2.681708	-0.173605	1.633008
H	2.544847	-1.015085	1.165606
O	3.652842	0.040984	-1.512241
H	4.209285	0.410186	-0.821087
O	-1.238153	-0.066649	0.750129
H	-1.053946	-0.559415	-0.082613
H	-2.141818	0.416319	0.684463
O	-0.122723	-1.085942	-1.492399
H	-0.559311	-1.461396	-2.261551
H	0.328664	-0.258778	-1.782526
O	1.318375	1.169909	-1.763527
H	1.281484	1.829115	-2.461612
H	2.255041	0.825230	-1.729198
H	2.913453	-0.380657	2.540835

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	0.959385
O1	H3	0.959499
H4	O9	0.995235
H5	O13	0.960095
H6	O17	0.969181
O7	H8	0.983450
O7	H11	0.959885
O9	H12	0.978035
O9	H10	1.286517
H10	O19	1.124728
O13	H14	0.972664
O15	H28	0.959545
O15	H16	0.972257
O17	H18	0.961058
O19	H21	1.026733
O19	H20	0.984992
O22	H24	0.985964
O22	H23	0.960817
O25	H27	0.998662
O25	H26	0.960852

Total SCF energy

	Value	Units
Total Energy	-686.92779192	Eh
Nuclear Repulsion	583.83396805	Eh
Electronic Energy	-1270.76175997	Eh
One Electron Energy	-2097.70088014	Eh
Two Electron Energy	826.93912016	Eh
Potential Energy	-1369.65638383	Eh
Kinetic Energy	682.72859190	Eh
Virial Ratio	2.00615061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18082	-0.51794	-1.69876
y	-0.90623	0.19384	-0.71239
z	-0.21892	0.32652	0.10760
μ [Debye]			4.69019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92779192	Eh
Dispersion correction	-0.00982368	Eh
Final Single Point Energy	-686.86257857	Eh
Nuclear Repulsion	583.83396805	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF198_orca
O	-5.664733	-0.246543	1.130402
H	-5.940080	-0.508307	2.011358
H	-6.463896	-0.171323	0.604741
H	1.439835	0.871510	1.316681
H	2.391190	-3.107113	-0.297050
H	3.423259	-0.851167	-1.211127
O	-3.441509	1.125430	0.534691
H	-4.258049	0.627087	0.762925
O	0.675330	1.383179	0.936918
H	-0.370447	0.635413	0.888720
H	-3.517822	1.991583	0.941305
H	0.929284	1.589629	0.015268
O	2.237891	-2.159373	-0.288635
H	1.370631	-2.004968	-0.701059
O	2.681708	-0.173605	1.633008
H	2.544847	-1.015085	1.165606
O	3.652842	0.040984	-1.512241
H	4.209285	0.410186	-0.821087
O	-1.238153	-0.066649	0.750129
H	-1.053946	-0.559415	-0.082613
H	-2.141818	0.416319	0.684463
O	-0.122723	-1.085942	-1.492399
H	-0.559311	-1.461396	-2.261551
H	0.328664	-0.258778	-1.782526
O	1.318375	1.169909	-1.763527
H	1.281484	1.829115	-2.461612
H	2.255041	0.825230	-1.729198
H	2.913453	-0.380657	2.540835

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	0.959385
O1	H3	0.959499
H4	O9	0.995235
H5	O13	0.960095
H6	O17	0.969181
O7	H8	0.983450
O7	H11	0.959885
O9	H12	0.978035
O9	H10	1.286517
H10	O19	1.124728
O13	H14	0.972664
O15	H28	0.959545
O15	H16	0.972257
O17	H18	0.961058
O19	H21	1.026733
O19	H20	0.984992
O22	H24	0.985964
O22	H23	0.960817
O25	H27	0.998662
O25	H26	0.960852

Total SCF energy

	Value	Units
Total Energy	-686.92779526	Eh
Nuclear Repulsion	583.83396805	Eh
Electronic Energy	-1270.76176331	Eh
One Electron Energy	-2097.70108344	Eh
Two Electron Energy	826.93932013	Eh
Potential Energy	-1369.65660385	Eh
Kinetic Energy	682.72880859	Eh
Virial Ratio	2.00615030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18082	-0.51802	-1.69883
y	-0.90623	0.19386	-0.71237
z	-0.21892	0.32657	0.10764
μ [Debye]			4.69034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92779526	Eh
Dispersion correction	-0.00982368	Eh
Final Single Point Energy	-686.86258191	Eh
Nuclear Repulsion	583.83396805	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