/9H2O/9Agua-solo/basicity/gas CONF205

Title:	/9H2O/9Agua-solo/basicity/gas CONF205_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497576
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 CONF205_orca
O	-1.715319	-1.065163	-2.993664
H	-2.142972	-1.297061	-3.820809
H	-1.028401	-1.728267	-2.831016
H	1.464402	2.373132	0.192195
H	-1.595351	-1.623641	0.358177
H	-2.562908	-0.894119	-1.420144
O	-0.178347	0.583631	4.324332
H	0.436686	0.470494	5.052261
O	0.706457	1.731485	0.113446
H	0.698505	0.997869	0.914847
H	-0.717640	1.345971	4.543952
H	0.727224	1.266228	-0.801150
O	-0.751355	-2.013854	0.720969
H	-0.996057	-2.771083	1.258936
O	2.659217	3.461287	0.332815
H	3.525415	3.293049	-0.045901
O	-2.773371	-0.887565	-0.466532
H	-3.701023	-1.111796	-0.378030
O	0.690559	0.023266	1.838107
H	0.375647	0.269531	2.735853
H	0.168268	-0.750406	1.537176
O	0.543289	-2.191753	-1.684849
H	0.176175	-2.280996	-0.780830
H	1.213181	-2.870186	-1.794662
O	0.778844	0.524084	-2.096849
H	-0.027660	0.606294	-2.618156
H	0.890903	-0.439413	-1.971722
H	2.460495	4.385291	0.162703

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	0.968513
O1	H2	0.959600
H4	O9	0.996189
H5	O13	0.998105
H6	O17	0.976583
O7	H11	0.959287
O7	H8	0.959659
O9	H10	1.086508
O9	H12	1.026344
O13	H14	0.960564
O15	H28	0.960319
O15	H16	0.960223
O17	H18	0.958463
O19	H20	0.982733
O19	H21	0.980773
O22	H24	0.959732
O22	H23	0.979789
O25	H27	0.978029
O25	H26	0.963830

Total SCF energy

	Value	Units
Total Energy	-686.92435306	Eh
Nuclear Repulsion	580.78825337	Eh
Electronic Energy	-1267.71260643	Eh
One Electron Energy	-2092.22412162	Eh
Two Electron Energy	824.51151519	Eh
Potential Energy	-1369.68811766	Eh
Kinetic Energy	682.76376460	Eh
Virial Ratio	2.00609375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45548	0.52325	0.06777
y	-0.91683	0.89803	-0.01880
z	0.08965	0.33998	0.42963
μ [Debye]			1.10657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92435306	Eh
Dispersion correction	-0.0092563	Eh
Final Single Point Energy	-686.86220232	Eh
Nuclear Repulsion	580.78825337	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF205_orca
O	-1.720379	-1.069134	-2.991009
H	-2.144414	-1.295539	-3.821574
H	-1.026150	-1.726353	-2.835611
H	1.465785	2.373846	0.189490
H	-1.594536	-1.622937	0.362796
H	-2.562962	-0.885903	-1.417871
O	-0.180531	0.584392	4.324691
H	0.436664	0.472376	5.051149
O	0.707786	1.731675	0.114194
H	0.703709	0.997787	0.915821
H	-0.718893	1.347691	4.544564
H	0.725530	1.266038	-0.800422
O	-0.750230	-2.018300	0.719505
H	-0.994078	-2.775627	1.257748
O	2.660697	3.461795	0.331925
H	3.528192	3.294323	-0.044188
O	-2.773794	-0.892348	-0.463828
H	-3.702659	-1.114119	-0.378084
O	0.686986	0.023412	1.838495
H	0.369578	0.270173	2.735263
H	0.165262	-0.750223	1.536124
O	0.540714	-2.193991	-1.686738
H	0.182916	-2.279171	-0.778728
H	1.212928	-2.869754	-1.798893
O	0.779629	0.524009	-2.095935
H	-0.026628	0.605938	-2.617728
H	0.891438	-0.439647	-1.971664
H	2.462292	4.385898	0.161954

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	0.968524
O1	H2	0.959637
H4	O9	0.996301
H5	O13	0.998201
H6	O17	0.977082
O7	H11	0.959585
O7	H8	0.959801
O9	H10	1.086837
O9	H12	1.026477
O13	H14	0.960579
O15	H28	0.960323
O15	H16	0.960237
O17	H18	0.958814
O19	H20	0.982767
O19	H21	0.980885
O22	H24	0.959743
O22	H23	0.979672
O25	H27	0.978048
O25	H26	0.963862

Total SCF energy

	Value	Units
Total Energy	-686.92431421	Eh
Nuclear Repulsion	580.66778579	Eh
Electronic Energy	-1267.59210000	Eh
One Electron Energy	-2091.98820572	Eh
Two Electron Energy	824.39610572	Eh
Potential Energy	-1369.68329431	Eh
Kinetic Energy	682.75898010	Eh
Virial Ratio	2.00610074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43208	0.52112	0.08904
y	-0.88103	0.89294	0.01191
z	0.08057	0.34253	0.42311
μ [Debye]			1.09942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92431421	Eh
Dispersion correction	-0.009252	Eh
Final Single Point Energy	-686.86219656	Eh
Nuclear Repulsion	580.66778579	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF205_orca
O	-1.719434	-1.066591	-2.991156
H	-2.144950	-1.293834	-3.820715
H	-1.028804	-1.726919	-2.833344
H	1.467448	2.373285	0.191648
H	-1.594439	-1.627927	0.359846
H	-2.562900	-0.890411	-1.417105
O	-0.181998	0.585049	4.324426
H	0.435999	0.473425	5.050304
O	0.708395	1.732654	0.113813
H	0.698501	0.998788	0.915689
H	-0.720031	1.348578	4.544522
H	0.728314	1.266982	-0.800719
O	-0.749281	-2.018381	0.719894
H	-0.990675	-2.777193	1.257170
O	2.661932	3.462085	0.331290
H	3.530010	3.295002	-0.043656
O	-2.773083	-0.891522	-0.462924
H	-3.701911	-1.113067	-0.375653
O	0.685571	0.024756	1.838154
H	0.368899	0.270874	2.735408
H	0.165405	-0.750255	1.536624
O	0.542355	-2.193008	-1.687082
H	0.178352	-2.282894	-0.782034
H	1.212899	-2.870303	-1.799781
O	0.779920	0.524378	-2.095968
H	-0.027065	0.605838	-2.616723
H	0.891991	-0.439210	-1.971608
H	2.463421	4.386136	0.161129

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	0.968456
O1	H2	0.959620
H4	O9	0.996307
H5	O13	0.998189
H6	O17	0.977057
O7	H11	0.959634
O7	H8	0.959833
O9	H10	1.087043
O9	H12	1.026458
O13	H14	0.960590
O15	H28	0.960329
O15	H16	0.960240
O17	H18	0.958864
O19	H20	0.982812
O19	H21	0.980885
O22	H24	0.959718
O22	H23	0.979637
O25	H27	0.978022
O25	H26	0.963870

Total SCF energy

	Value	Units
Total Energy	-686.92433091	Eh
Nuclear Repulsion	580.66037797	Eh
Electronic Energy	-1267.58470888	Eh
One Electron Energy	-2091.97618701	Eh
Two Electron Energy	824.39147813	Eh
Potential Energy	-1369.68412851	Eh
Kinetic Energy	682.75979760	Eh
Virial Ratio	2.00609956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44109	0.52169	0.08059
y	-0.90139	0.89543	-0.00595
z	0.08277	0.34277	0.42553
μ [Debye]			1.10095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92433091	Eh
Dispersion correction	-0.00925113	Eh
Final Single Point Energy	-686.86221295	Eh
Nuclear Repulsion	580.66037797	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF205_orca
O	-1.719335	-1.063336	-2.990489
H	-2.146605	-1.290301	-3.819204
H	-1.031562	-1.726440	-2.831963
H	1.469096	2.373524	0.191294
H	-1.593424	-1.630590	0.360290
H	-2.563324	-0.895660	-1.415490
O	-0.184769	0.586607	4.324053
H	0.434549	0.475595	5.048844
O	0.709862	1.733133	0.113976
H	0.699388	0.999056	0.916046
H	-0.722302	1.350223	4.544596
H	0.729468	1.267304	-0.800425
O	-0.747659	-2.021062	0.718869
H	-0.987772	-2.780199	1.256180
O	2.664082	3.462470	0.330988
H	3.532896	3.295532	-0.042296
O	-2.772320	-0.892990	-0.461221
H	-3.700975	-1.113949	-0.372318
O	0.682422	0.025581	1.838137
H	0.364399	0.271810	2.734933
H	0.163456	-0.749913	1.535858
O	0.541857	-2.193944	-1.689805
H	0.180106	-2.282478	-0.783632
H	1.212672	-2.870853	-1.803066
O	0.780298	0.524276	-2.095673
H	-0.027145	0.605949	-2.615688
H	0.891973	-0.439338	-1.971183
H	2.465491	4.386316	0.159836

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	0.968436
O1	H2	0.959605
H4	O9	0.996250
H5	O13	0.998181
H6	O17	0.976891
O7	H11	0.959526
O7	H8	0.959792
O9	H10	1.087334
O9	H12	1.026406
O13	H14	0.960545
O15	H28	0.960324
O15	H16	0.960233
O17	H18	0.958711
O19	H20	0.982858
O19	H21	0.980861
O22	H24	0.959701
O22	H23	0.979720
O25	H27	0.978019
O25	H26	0.963873

Total SCF energy

	Value	Units
Total Energy	-686.92433892	Eh
Nuclear Repulsion	580.62654757	Eh
Electronic Energy	-1267.55088649	Eh
One Electron Energy	-2091.90715870	Eh
Two Electron Energy	824.35627221	Eh
Potential Energy	-1369.68472612	Eh
Kinetic Energy	682.76038720	Eh
Virial Ratio	2.00609870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44126	0.52147	0.08021
y	-0.90476	0.89566	-0.00911
z	0.08692	0.34309	0.43001
μ [Debye]			1.11210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92433892	Eh
Dispersion correction	-0.00925003	Eh
Final Single Point Energy	-686.86221648	Eh
Nuclear Repulsion	580.62654757	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF205_orca
O	-1.719335	-1.063336	-2.990489
H	-2.146605	-1.290301	-3.819204
H	-1.031562	-1.726440	-2.831963
H	1.469096	2.373524	0.191294
H	-1.593424	-1.630590	0.360290
H	-2.563324	-0.895660	-1.415490
O	-0.184769	0.586607	4.324053
H	0.434549	0.475595	5.048844
O	0.709862	1.733133	0.113976
H	0.699388	0.999056	0.916046
H	-0.722302	1.350223	4.544596
H	0.729468	1.267304	-0.800425
O	-0.747659	-2.021062	0.718869
H	-0.987772	-2.780199	1.256180
O	2.664082	3.462470	0.330988
H	3.532896	3.295532	-0.042296
O	-2.772320	-0.892990	-0.461221
H	-3.700975	-1.113949	-0.372318
O	0.682422	0.025581	1.838137
H	0.364399	0.271810	2.734933
H	0.163456	-0.749913	1.535858
O	0.541857	-2.193944	-1.689805
H	0.180106	-2.282478	-0.783632
H	1.212672	-2.870853	-1.803066
O	0.780298	0.524276	-2.095673
H	-0.027145	0.605949	-2.615688
H	0.891973	-0.439338	-1.971183
H	2.465491	4.386316	0.159836

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	0.968436
O1	H2	0.959605
H4	O9	0.996250
H5	O13	0.998181
H6	O17	0.976891
O7	H11	0.959526
O7	H8	0.959792
O9	H10	1.087334
O9	H12	1.026406
O13	H14	0.960545
O15	H28	0.960324
O15	H16	0.960233
O17	H18	0.958711
O19	H20	0.982858
O19	H21	0.980861
O22	H24	0.959701
O22	H23	0.979720
O25	H27	0.978019
O25	H26	0.963873

Total SCF energy

	Value	Units
Total Energy	-686.92433919	Eh
Nuclear Repulsion	580.62654757	Eh
Electronic Energy	-1267.55088676	Eh
One Electron Energy	-2091.90719521	Eh
Two Electron Energy	824.35630845	Eh
Potential Energy	-1369.68475015	Eh
Kinetic Energy	682.76041096	Eh
Virial Ratio	2.00609867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44126	0.52145	0.08019
y	-0.90476	0.89570	-0.00906
z	0.08692	0.34308	0.43000
μ [Debye]			1.11204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92433919	Eh
Dispersion correction	-0.00925003	Eh
Final Single Point Energy	-686.86221675	Eh
Nuclear Repulsion	580.62654757	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