/9H2O/9Agua-solo/basicity/gas CONF57

Title:	/9H2O/9Agua-solo/basicity/gas CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497606
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF57_orca
O	-2.263689	-0.815733	-0.221620
H	-2.608793	0.103229	-0.077265
H	-2.999923	-1.422000	-0.109624
H	2.081915	0.941746	0.220508
H	0.102456	-2.447855	4.086960
H	1.769822	-2.694329	-1.422990
O	-2.810786	1.734205	0.104512
H	-2.069154	2.176665	-0.334993
O	1.196628	1.223114	0.664555
H	0.695062	0.351791	0.912551
H	-3.610486	2.191754	-0.164207
H	0.638850	1.719346	-0.033899
O	-0.209659	-1.654384	3.646183
H	-0.314875	-0.986737	4.327419
O	3.187712	0.355891	-0.593128
H	2.875291	-0.512042	-0.914999
O	1.592226	-1.789218	-1.156107
H	1.098232	-1.820399	-0.318258
O	0.057814	-0.991539	1.071108
H	-0.856720	-0.993432	0.691292
H	-0.009647	-1.274634	2.013049
O	-0.517751	-0.083832	-2.383205
H	-1.252041	-0.510127	-1.915304
H	0.240842	-0.670804	-2.258257
O	-0.273318	2.177735	-1.179524
H	0.028207	2.909598	-1.726252
H	-0.354105	1.359864	-1.763449
H	4.073791	0.250138	-0.239473

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	0.960283
O1	H2	0.992183
H4	O9	1.029601
H5	O13	0.959842
H6	O17	0.960205
O7	H11	0.959730
O7	H8	0.968996
O9	H10	1.035507
O9	H12	1.022350
O13	H14	0.959638
O15	H16	0.976993
O15	H28	0.959891
O17	H18	0.973136
O19	H20	0.990271
O19	H21	0.985874
O22	H23	0.969454
O22	H24	0.967270
O25	H26	0.962004
O25	H27	1.008171

Total SCF energy

	Value	Units
Total Energy	-686.93366754	Eh
Nuclear Repulsion	618.12999938	Eh
Electronic Energy	-1305.06366693	Eh
One Electron Energy	-2165.66749820	Eh
Two Electron Energy	860.60383128	Eh
Potential Energy	-1369.62976746	Eh
Kinetic Energy	682.69609991	Eh
Virial Ratio	2.00620711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31856	0.54611	0.22755
y	-1.37158	0.41862	-0.95296
z	0.88720	0.26856	1.15576
μ [Debye]			3.85122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93366754	Eh
Dispersion correction	-0.0106599	Eh
Final Single Point Energy	-686.8649669	Eh
Nuclear Repulsion	618.12999938	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF57_orca
O	-2.264992	-0.812714	-0.222798
H	-2.610225	0.104654	-0.072172
H	-2.999652	-1.420786	-0.109746
H	2.081986	0.944116	0.217280
H	0.103049	-2.452393	4.086437
H	1.770527	-2.694965	-1.420264
O	-2.813291	1.736823	0.104725
H	-2.071474	2.182126	-0.330313
O	1.196724	1.223487	0.662598
H	0.696946	0.352204	0.913094
H	-3.612782	2.191356	-0.168192
H	0.637083	1.718017	-0.035255
O	-0.206393	-1.657316	3.647875
H	-0.314271	-0.992132	4.331130
O	3.188776	0.357233	-0.595168
H	2.876189	-0.512297	-0.912275
O	1.589487	-1.789636	-1.156004
H	1.101460	-1.820361	-0.314545
O	0.055143	-0.989458	1.074036
H	-0.859891	-0.991280	0.695126
H	-0.010417	-1.274586	2.015468
O	-0.517720	-0.084929	-2.388700
H	-1.252983	-0.509743	-1.921259
H	0.240085	-0.673055	-2.262531
O	-0.275526	2.174572	-1.181525
H	0.026261	2.909019	-1.724369
H	-0.340979	1.356954	-1.767055
H	4.074798	0.253127	-0.239976

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	0.960342
O1	H2	0.991684
H4	O9	1.029585
H5	O13	0.959291
H6	O17	0.960328
O7	H11	0.959307
O7	H8	0.968424
O9	H10	1.035210
O9	H12	1.022133
O13	H14	0.959659
O15	H16	0.976908
O15	H28	0.960226
O17	H18	0.973225
O19	H20	0.990385
O19	H21	0.985845
O22	H23	0.969319
O22	H24	0.967512
O25	H26	0.961856
O25	H27	1.007784

Total SCF energy

	Value	Units
Total Energy	-686.93357256	Eh
Nuclear Repulsion	617.90787095	Eh
Electronic Energy	-1304.84144351	Eh
One Electron Energy	-2165.23183883	Eh
Two Electron Energy	860.39039532	Eh
Potential Energy	-1369.63183904	Eh
Kinetic Energy	682.69826648	Eh
Virial Ratio	2.00620377

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30061	0.54405	0.24344
y	-1.37625	0.41961	-0.95664
z	0.90714	0.26465	1.17179
μ [Debye]			3.89444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93357256	Eh
Dispersion correction	-0.0106498	Eh
Final Single Point Energy	-686.86497295	Eh
Nuclear Repulsion	617.90787095	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF57_orca
O	-2.265711	-0.810587	-0.221423
H	-2.611438	0.107043	-0.075625
H	-3.000405	-1.418694	-0.108871
H	2.082855	0.943452	0.217332
H	0.103857	-2.457558	4.086400
H	1.771329	-2.696039	-1.417225
O	-2.815354	1.739942	0.107087
H	-2.074238	2.183970	-0.329684
O	1.197373	1.223274	0.661667
H	0.696508	0.353364	0.913564
H	-3.615068	2.191294	-0.169882
H	0.638544	1.716953	-0.037199
O	-0.203869	-1.660788	3.650226
H	-0.313274	-0.997944	4.335510
O	3.190237	0.358824	-0.596472
H	2.878323	-0.510939	-0.913283
O	1.590956	-1.790562	-1.152865
H	1.098564	-1.821310	-0.314051
O	0.053884	-0.987735	1.077710
H	-0.860943	-0.990343	0.698153
H	-0.011200	-1.273798	2.018818
O	-0.515293	-0.085479	-2.392860
H	-1.251835	-0.509530	-1.926877
H	0.242278	-0.673272	-2.263252
O	-0.273442	2.173735	-1.183344
H	0.028557	2.907174	-1.727183
H	-0.349639	1.357996	-1.769795
H	4.076383	0.255604	-0.240942

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	0.960332
O1	H2	0.991377
H4	O9	1.029472
H5	O13	0.959054
H6	O17	0.960369
O7	H11	0.959152
O7	H8	0.968082
O9	H10	1.034921
O9	H12	1.021970
O13	H14	0.959659
O15	H16	0.976805
O15	H28	0.960370
O17	H18	0.973141
O19	H20	0.990444
O19	H21	0.985775
O22	H23	0.969254
O22	H24	0.967581
O25	H26	0.961716
O25	H27	1.007552

Total SCF energy

	Value	Units
Total Energy	-686.93344940	Eh
Nuclear Repulsion	617.62213827	Eh
Electronic Energy	-1304.55558767	Eh
One Electron Energy	-2164.66348789	Eh
Two Electron Energy	860.10790022	Eh
Potential Energy	-1369.63268793	Eh
Kinetic Energy	682.69923853	Eh
Virial Ratio	2.00620216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31750	0.54854	0.23103
y	-1.38284	0.42149	-0.96135
z	0.89509	0.26570	1.16079
μ [Debye]			3.87573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9334494	Eh
Dispersion correction	-0.01063902	Eh
Final Single Point Energy	-686.86499513	Eh
Nuclear Repulsion	617.62213827	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF57_orca
O	-2.266341	-0.808766	-0.220922
H	-2.610911	0.109121	-0.073960
H	-3.001454	-1.415987	-0.107175
H	2.082794	0.943030	0.216968
H	0.105312	-2.464956	4.086015
H	1.771651	-2.696709	-1.413079
O	-2.819627	1.743278	0.107251
H	-2.077906	2.186005	-0.330138
O	1.197323	1.223524	0.660602
H	0.695812	0.354731	0.914766
H	-3.619241	2.193472	-0.172965
H	0.638489	1.715992	-0.039432
O	-0.201656	-1.665669	3.653030
H	-0.311384	-1.005823	4.341078
O	3.191124	0.360217	-0.597593
H	2.880701	-0.509576	-0.915399
O	1.591468	-1.790944	-1.149866
H	1.097002	-1.820980	-0.312495
O	0.053068	-0.986147	1.080666
H	-0.861236	-0.986558	0.700486
H	-0.012621	-1.272017	2.021807
O	-0.513576	-0.086895	-2.397005
H	-1.250515	-0.510489	-1.931781
H	0.243535	-0.674591	-2.265568
O	-0.272524	2.173515	-1.185662
H	0.031232	2.905891	-1.730187
H	-0.349857	1.357325	-1.771285
H	4.077302	0.258080	-0.242478

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	0.960233
O1	H2	0.991384
H4	O9	1.029343
H5	O13	0.959461
H6	O17	0.960290
O7	H11	0.959468
O7	H8	0.968228
O9	H10	1.034850
O9	H12	1.022188
O13	H14	0.959608
O15	H16	0.976680
O15	H28	0.960130
O17	H18	0.972928
O19	H20	0.990196
O19	H21	0.985791
O22	H23	0.968991
O22	H24	0.967409
O25	H26	0.961847
O25	H27	1.007522

Total SCF energy

	Value	Units
Total Energy	-686.93333237	Eh
Nuclear Repulsion	617.30427689	Eh
Electronic Energy	-1304.23760926	Eh
One Electron Energy	-2164.02926945	Eh
Two Electron Energy	859.79166019	Eh
Potential Energy	-1369.63073422	Eh
Kinetic Energy	682.69740185	Eh
Virial Ratio	2.00620470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31872	0.54985	0.23113
y	-1.38665	0.42290	-0.96375
z	0.89313	0.26502	1.15814
μ [Debye]			3.87450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93333237	Eh
Dispersion correction	-0.01062867	Eh
Final Single Point Energy	-686.86500324	Eh
Nuclear Repulsion	617.30427689	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF57_orca
O	-2.267144	-0.803703	-0.217374
H	-2.612981	0.114622	-0.078103
H	-3.002864	-1.409940	-0.102836
H	2.082749	0.944455	0.214569
H	0.108452	-2.480409	4.083931
H	1.771108	-2.698419	-1.404639
O	-2.826802	1.750329	0.106098
H	-2.085493	2.193212	-0.331820
O	1.197630	1.225145	0.658189
H	0.696622	0.357569	0.917415
H	-3.626986	2.197674	-0.178052
H	0.637531	1.715010	-0.043172
O	-0.196859	-1.676050	3.658382
H	-0.307215	-1.023116	4.352922
O	3.192458	0.362974	-0.600462
H	2.884167	-0.508611	-0.914681
O	1.590107	-1.791618	-1.145809
H	1.097833	-1.818747	-0.307288
O	0.051422	-0.981814	1.087081
H	-0.861657	-0.983305	0.705056
H	-0.014272	-1.269996	2.027464
O	-0.510874	-0.090234	-2.403929
H	-1.249200	-0.513331	-1.941148
H	0.245452	-0.677791	-2.268784
O	-0.271077	2.171565	-1.190424
H	0.035556	2.902805	-1.735133
H	-0.348743	1.355591	-1.775677
H	4.079100	0.264257	-0.246020

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	0.960170
O1	H2	0.991121
H4	O9	1.029088
H5	O13	0.959844
H6	O17	0.960230
O7	H11	0.959767
O7	H8	0.968223
O9	H10	1.034841
O9	H12	1.022539
O13	H14	0.959629
O15	H16	0.976441
O15	H28	0.959952
O17	H18	0.972722
O19	H20	0.989777
O19	H21	0.985741
O22	H23	0.968660
O22	H24	0.967221
O25	H26	0.962000
O25	H27	1.007158

Total SCF energy

	Value	Units
Total Energy	-686.93311582	Eh
Nuclear Repulsion	616.75749070	Eh
Electronic Energy	-1303.69060652	Eh
One Electron Energy	-2162.94569279	Eh
Two Electron Energy	859.25508627	Eh
Potential Energy	-1369.62784151	Eh
Kinetic Energy	682.69472569	Eh
Virial Ratio	2.00620832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31765	0.55117	0.23352
y	-1.39814	0.42740	-0.97074
z	0.88997	0.26328	1.15325
μ [Debye]			3.87727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93311582	Eh
Dispersion correction	-0.01060846	Eh
Final Single Point Energy	-686.86501108	Eh
Nuclear Repulsion	616.7574907	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF57_orca
O	-2.267416	-0.798827	-0.216051
H	-2.613648	0.118478	-0.073305
H	-3.002670	-1.405165	-0.098399
H	2.082308	0.946429	0.213507
H	0.111193	-2.493715	4.079925
H	1.769875	-2.700298	-1.397723
O	-2.831837	1.755807	0.100605
H	-2.091649	2.200689	-0.336459
O	1.197242	1.227203	0.656625
H	0.696845	0.360106	0.918773
H	-3.632647	2.201279	-0.184046
H	0.636884	1.715231	-0.046106
O	-0.192896	-1.685538	3.661309
H	-0.303421	-1.038982	4.361883
O	3.192766	0.365421	-0.602063
H	2.886013	-0.507248	-0.914255
O	1.590260	-1.792448	-1.141500
H	1.096351	-1.816826	-0.303818
O	0.050239	-0.978254	1.091257
H	-0.863211	-0.978857	0.710073
H	-0.013873	-1.269109	2.030761
O	-0.508500	-0.093278	-2.407546
H	-1.248597	-0.515780	-1.947259
H	0.247335	-0.680661	-2.268220
O	-0.269683	2.169495	-1.194344
H	0.039230	2.899583	-1.739187
H	-0.348855	1.354186	-1.779569
H	4.080432	0.269268	-0.249013

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	0.960253
O1	H2	0.990808
H4	O9	1.028849
H5	O13	0.959614
H6	O17	0.960262
O7	H11	0.959567
O7	H8	0.967896
O9	H10	1.034880
O9	H12	1.022743
O13	H14	0.959716
O15	H16	0.976275
O15	H28	0.960125
O17	H18	0.972755
O19	H20	0.989794
O19	H21	0.985583
O22	H23	0.968564
O22	H24	0.967325
O25	H26	0.961930
O25	H27	1.006720

Total SCF energy

	Value	Units
Total Energy	-686.93299619	Eh
Nuclear Repulsion	616.44745043	Eh
Electronic Energy	-1303.38044662	Eh
One Electron Energy	-2162.33561649	Eh
Two Electron Energy	858.95516986	Eh
Potential Energy	-1369.62881305	Eh
Kinetic Energy	682.69581686	Eh
Virial Ratio	2.00620654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32098	0.55104	0.23006
y	-1.40577	0.43016	-0.97562
z	0.89896	0.26026	1.15922
μ [Debye]			3.89530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93299619	Eh
Dispersion correction	-0.01059636	Eh
Final Single Point Energy	-686.86501596	Eh
Nuclear Repulsion	616.44745043	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF57_orca
O	-2.267416	-0.798827	-0.216051
H	-2.613648	0.118478	-0.073305
H	-3.002670	-1.405165	-0.098399
H	2.082308	0.946429	0.213507
H	0.111193	-2.493715	4.079925
H	1.769875	-2.700298	-1.397723
O	-2.831837	1.755807	0.100605
H	-2.091649	2.200689	-0.336459
O	1.197242	1.227203	0.656625
H	0.696845	0.360106	0.918773
H	-3.632647	2.201279	-0.184046
H	0.636884	1.715231	-0.046106
O	-0.192896	-1.685538	3.661309
H	-0.303421	-1.038982	4.361883
O	3.192766	0.365421	-0.602063
H	2.886013	-0.507248	-0.914255
O	1.590260	-1.792448	-1.141500
H	1.096351	-1.816826	-0.303818
O	0.050239	-0.978254	1.091257
H	-0.863211	-0.978857	0.710073
H	-0.013873	-1.269109	2.030761
O	-0.508500	-0.093278	-2.407546
H	-1.248597	-0.515780	-1.947259
H	0.247335	-0.680661	-2.268220
O	-0.269683	2.169495	-1.194344
H	0.039230	2.899583	-1.739187
H	-0.348855	1.354186	-1.779569
H	4.080432	0.269268	-0.249013

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	0.960253
O1	H2	0.990808
H4	O9	1.028849
H5	O13	0.959614
H6	O17	0.960262
O7	H11	0.959567
O7	H8	0.967896
O9	H10	1.034880
O9	H12	1.022743
O13	H14	0.959716
O15	H16	0.976275
O15	H28	0.960125
O17	H18	0.972755
O19	H20	0.989794
O19	H21	0.985583
O22	H23	0.968564
O22	H24	0.967325
O25	H26	0.961930
O25	H27	1.006720

Total SCF energy

	Value	Units
Total Energy	-686.93300047	Eh
Nuclear Repulsion	616.44745043	Eh
Electronic Energy	-1303.38045090	Eh
One Electron Energy	-2162.33570445	Eh
Two Electron Energy	858.95525355	Eh
Potential Energy	-1369.62905860	Eh
Kinetic Energy	682.69605814	Eh
Virial Ratio	2.00620619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32098	0.55106	0.23008
y	-1.40577	0.43027	-0.97550
z	0.89896	0.26011	1.15907
μ [Debye]			3.89483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93300047	Eh
Dispersion correction	-0.01059636	Eh
Final Single Point Energy	-686.86502024	Eh
Nuclear Repulsion	616.44745043	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges