/9H2O/9Agua-solo/basicity/water CONF126

Title:	/9H2O/9Agua-solo/basicity/water CONF126_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497335
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/water CONF126_orca
O	1.549357	-1.301449	-1.736769
H	1.817135	-0.969674	-2.600467
H	1.779724	-2.264195	-1.733101
H	1.447025	1.235353	0.542145
H	2.213419	-0.336214	-0.490668
H	-1.217638	-1.278953	0.513160
O	-1.032097	-0.805022	-1.194234
H	-1.608263	-1.272809	-1.807355
O	0.704654	1.918773	0.768423
H	0.146290	1.544050	1.536713
H	-0.109899	-1.035916	-1.456392
H	0.033809	1.958793	-0.032096
O	2.520278	0.253195	0.238458
H	3.272642	0.734457	-0.123035
O	2.115402	-3.915712	-1.725913
H	2.762792	-4.074991	-2.420847
O	-1.274215	-1.459544	1.475458
H	-2.195720	-1.692487	1.626997
O	-0.911465	0.958664	2.492118
H	-0.638907	0.909859	3.414794
H	-1.043132	0.021937	2.181645
O	-2.996666	2.241546	0.885774
H	-2.430207	1.855400	1.572056
H	-3.019136	3.180062	1.097744
O	-1.046646	1.920267	-1.031479
H	-1.097699	0.955707	-1.216684
H	-1.822351	2.093865	-0.451174
H	2.591042	-4.109199	-0.911140

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	0.989930
O1	H2	0.963200
H4	O9	1.034108
H5	O13	0.986504
H6	O17	0.980730
O7	H11	0.986148
O7	H8	0.962657
O9	H10	1.021008
O9	H12	1.045211
O13	H14	0.963505
O15	H28	0.963081
O15	H16	0.963025
O17	H18	0.962496
O19	H21	0.995584
O19	H20	0.963328
O22	H24	0.962418
O22	H23	0.970035
O25	H26	0.983506
O25	H27	0.984179

Solvation input


CPCM Dielectric	-0.14120526Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04234407	Eh
Nuclear Repulsion	601.42878042	Eh
Electronic Energy	-1288.47112450	Eh
One Electron Energy	-2131.75411488	Eh
Two Electron Energy	843.28299038	Eh
Potential Energy	-1369.67200255	Eh
Kinetic Energy	682.62965848	Eh
Virial Ratio	2.00646425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.37731	0.63046	2.00777
y	-1.77468	0.10446	-1.67022
z	-0.92687	0.04580	-0.88107
μ [Debye]			7.00590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04234407	Eh
Dispersion correction	-0.01021645	Eh
Final Single Point Energy	-686.97523062	Eh
CPCM Dielectric	-0.14120526	Eh
Nuclear Repulsion	601.42878042	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF126_orca
O	1.548996	-1.302461	-1.736264
H	1.813902	-0.969080	-2.600305
H	1.781230	-2.264778	-1.734488
H	1.447662	1.234868	0.541352
H	2.212559	-0.337023	-0.489878
H	-1.217516	-1.279796	0.513841
O	-1.032796	-0.806115	-1.193519
H	-1.608843	-1.272488	-1.807846
O	0.705104	1.917885	0.768434
H	0.147064	1.541891	1.536201
H	-0.110606	-1.037036	-1.455508
H	0.033907	1.959340	-0.031787
O	2.521501	0.253210	0.237810
H	3.271605	0.735550	-0.127044
O	2.116354	-3.917495	-1.727937
H	2.770274	-4.069799	-2.418423
O	-1.275068	-1.460093	1.476097
H	-2.197260	-1.690635	1.626954
O	-0.911195	0.958723	2.491987
H	-0.638826	0.909080	3.414675
H	-1.048137	0.022505	2.182120
O	-2.997867	2.244065	0.886151
H	-2.432166	1.852350	1.570051
H	-3.011512	3.182650	1.098967
O	-1.046696	1.919515	-1.031270
H	-1.097917	0.954808	-1.215349
H	-1.822245	2.093863	-0.450926
H	2.588019	-4.107745	-0.909965

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	0.989944
O1	H2	0.963268
H4	O9	1.034152
H5	O13	0.986585
H6	O17	0.980692
O7	H11	0.986102
O7	H8	0.962669
O9	H10	1.020905
O9	H12	1.045264
O13	H14	0.963549
O15	H28	0.963193
O15	H16	0.963109
O17	H18	0.962468
O19	H21	0.995628
O19	H20	0.963329
O22	H24	0.962506
O22	H23	0.970143
O25	H26	0.983447
O25	H27	0.984212

Solvation input


CPCM Dielectric	-0.14147699Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04225481	Eh
Nuclear Repulsion	601.35029113	Eh
Electronic Energy	-1288.39254595	Eh
One Electron Energy	-2131.58021708	Eh
Two Electron Energy	843.18767113	Eh
Potential Energy	-1369.66928722	Eh
Kinetic Energy	682.62703240	Eh
Virial Ratio	2.00646799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.37800	0.63078	2.00878
y	-1.76572	0.10556	-1.66016
z	-0.92598	0.04526	-0.88072
μ [Debye]			6.99202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04225481	Eh
Dispersion correction	-0.01021657	Eh
Final Single Point Energy	-686.97515557	Eh
CPCM Dielectric	-0.14147699	Eh
Nuclear Repulsion	601.35029113	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF126_orca
O	1.548591	-1.302017	-1.736554
H	1.814270	-0.969572	-2.600696
H	1.780975	-2.264261	-1.733457
H	1.447428	1.234185	0.542210
H	2.212846	-0.335856	-0.491412
H	-1.219414	-1.279504	0.513514
O	-1.033198	-0.805904	-1.193746
H	-1.609246	-1.272758	-1.807703
O	0.705095	1.917735	0.768489
H	0.146594	1.542980	1.536592
H	-0.111025	-1.036981	-1.455605
H	0.034201	1.958428	-0.031968
O	2.521209	0.252739	0.237802
H	3.272121	0.735219	-0.125232
O	2.117159	-3.916296	-1.726384
H	2.767341	-4.071838	-2.419623
O	-1.276060	-1.460498	1.475686
H	-2.198278	-1.690418	1.627345
O	-0.911599	0.957873	2.491685
H	-0.639775	0.909302	3.414599
H	-1.043467	0.021100	2.181504
O	-2.996520	2.243264	0.886189
H	-2.430175	1.855260	1.571531
H	-3.015215	3.181989	1.097947
O	-1.046366	1.919720	-1.031433
H	-1.097870	0.955054	-1.215684
H	-1.821833	2.094182	-0.451096
H	2.591738	-4.107366	-0.910368

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	0.989912
O1	H2	0.963248
H4	O9	1.034167
H5	O13	0.986552
H6	O17	0.980685
O7	H11	0.986088
O7	H8	0.962667
O9	H10	1.020954
O9	H12	1.045221
O13	H14	0.963561
O15	H28	0.963128
O15	H16	0.963073
O17	H18	0.962471
O19	H21	0.995563
O19	H20	0.963337
O22	H24	0.962494
O22	H23	0.970045
O25	H26	0.983454
O25	H27	0.984163

Solvation input


CPCM Dielectric	-0.14133239Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04237110	Eh
Nuclear Repulsion	601.38627353	Eh
Electronic Energy	-1288.42864463	Eh
One Electron Energy	-2131.66112504	Eh
Two Electron Energy	843.23248040	Eh
Potential Energy	-1369.67184113	Eh
Kinetic Energy	682.62947002	Eh
Virial Ratio	2.00646456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.37805	0.63090	2.00895
y	-1.76412	0.10490	-1.65923
z	-0.92661	0.04557	-0.88104
μ [Debye]			6.99117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0423711	Eh
Dispersion correction	-0.01021635	Eh
Final Single Point Energy	-686.97526078	Eh
CPCM Dielectric	-0.14133239	Eh
Nuclear Repulsion	601.38627353	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF126_orca
O	1.548018	-1.301944	-1.736403
H	1.813838	-0.969167	-2.600354
H	1.780129	-2.264220	-1.733735
H	1.448228	1.234790	0.541847
H	2.212939	-0.337007	-0.490625
H	-1.219824	-1.280293	0.513813
O	-1.033848	-0.806181	-1.193365
H	-1.609984	-1.272968	-1.807291
O	0.705111	1.917421	0.768337
H	0.146938	1.541837	1.536275
H	-0.111734	-1.037134	-1.455480
H	0.034326	1.957525	-0.032172
O	2.521636	0.253084	0.237253
H	3.272013	0.735230	-0.127309
O	2.118801	-3.915852	-1.727006
H	2.770960	-4.070413	-2.418597
O	-1.277668	-1.460172	1.476143
H	-2.199814	-1.691074	1.626752
O	-0.911545	0.957911	2.491726
H	-0.639221	0.908639	3.414446
H	-1.045370	0.021451	2.181505
O	-2.996124	2.244706	0.886469
H	-2.430542	1.854981	1.571449
H	-3.012564	3.183298	1.098913
O	-1.046465	1.919512	-1.031426
H	-1.098038	0.954868	-1.215825
H	-1.822055	2.094004	-0.451331
H	2.591383	-4.107073	-0.909878

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	0.989878
O1	H2	0.963230
H4	O9	1.034169
H5	O13	0.986564
H6	O17	0.980705
O7	H11	0.986072
O7	H8	0.962667
O9	H10	1.020955
O9	H12	1.045168
O13	H14	0.963554
O15	H28	0.963119
O15	H16	0.963067
O17	H18	0.962472
O19	H21	0.995542
O19	H20	0.963328
O22	H24	0.962475
O22	H23	0.970034
O25	H26	0.983464
O25	H27	0.984123

Solvation input


CPCM Dielectric	-0.14132536Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04231135	Eh
Nuclear Repulsion	601.36687392	Eh
Electronic Energy	-1288.40918527	Eh
One Electron Energy	-2131.62003973	Eh
Two Electron Energy	843.21085446	Eh
Potential Energy	-1369.67133278	Eh
Kinetic Energy	682.62902144	Eh
Virial Ratio	2.00646514

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.37907	0.63099	2.01006
y	-1.76893	0.10441	-1.66452
z	-0.92659	0.04543	-0.88116
μ [Debye]			7.00144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04231135	Eh
Dispersion correction	-0.01021579	Eh
Final Single Point Energy	-686.97520552	Eh
CPCM Dielectric	-0.14132536	Eh
Nuclear Repulsion	601.36687392	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF126_orca
O	1.546615	-1.302646	-1.736252
H	1.810156	-0.969454	-2.600756
H	1.780533	-2.264474	-1.733902
H	1.447332	1.231398	0.541512
H	2.213621	-0.336295	-0.493170
H	-1.223655	-1.280592	0.514129
O	-1.035444	-0.807352	-1.192729
H	-1.611378	-1.272937	-1.807757
O	0.706016	1.915860	0.768326
H	0.147124	1.541777	1.536455
H	-0.113298	-1.038778	-1.454208
H	0.034856	1.958116	-0.031757
O	2.522674	0.252256	0.235784
H	3.271595	0.736534	-0.128982
O	2.122153	-3.916114	-1.727171
H	2.777192	-4.066491	-2.417030
O	-1.280725	-1.461738	1.476252
H	-2.203692	-1.688844	1.627814
O	-0.911367	0.956535	2.491124
H	-0.639991	0.907374	3.414129
H	-1.046296	0.020085	2.181238
O	-2.995475	2.247326	0.887067
H	-2.429869	1.855350	1.570775
H	-3.007359	3.186017	1.099508
O	-1.045865	1.918533	-1.031466
H	-1.098838	0.953735	-1.214619
H	-1.821014	2.094891	-0.451333
H	2.593916	-4.104317	-0.908843

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	0.989867
O1	H2	0.963243
H4	O9	1.034158
H5	O13	0.986550
H6	O17	0.980689
O7	H11	0.986044
O7	H8	0.962668
O9	H10	1.020941
O9	H12	1.045167
O13	H14	0.963567
O15	H28	0.963141
O15	H16	0.963117
O17	H18	0.962505
O19	H21	0.995577
O19	H20	0.963328
O22	H24	0.962504
O22	H23	0.970058
O25	H26	0.983456
O25	H27	0.984130

Solvation input


CPCM Dielectric	-0.14146784Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04232411	Eh
Nuclear Repulsion	601.31564657	Eh
Electronic Energy	-1288.35797068	Eh
One Electron Energy	-2131.51016694	Eh
Two Electron Energy	843.15219626	Eh
Potential Energy	-1369.67083545	Eh
Kinetic Energy	682.62851134	Eh
Virial Ratio	2.00646591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.37735	0.63151	2.00886
y	-1.75395	0.10532	-1.64863
z	-0.92455	0.04508	-0.87947
μ [Debye]			6.97350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04232411	Eh
Dispersion correction	-0.01021518	Eh
Final Single Point Energy	-686.97522228	Eh
CPCM Dielectric	-0.14146784	Eh
Nuclear Repulsion	601.31564657	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF126_orca
O	1.546615	-1.302646	-1.736252
H	1.810156	-0.969454	-2.600756
H	1.780533	-2.264474	-1.733902
H	1.447332	1.231398	0.541512
H	2.213621	-0.336295	-0.493170
H	-1.223655	-1.280592	0.514129
O	-1.035444	-0.807352	-1.192729
H	-1.611378	-1.272937	-1.807757
O	0.706016	1.915860	0.768326
H	0.147124	1.541777	1.536455
H	-0.113298	-1.038778	-1.454208
H	0.034856	1.958116	-0.031757
O	2.522674	0.252256	0.235784
H	3.271595	0.736534	-0.128982
O	2.122153	-3.916114	-1.727171
H	2.777192	-4.066491	-2.417030
O	-1.280725	-1.461738	1.476252
H	-2.203692	-1.688844	1.627814
O	-0.911367	0.956535	2.491124
H	-0.639991	0.907374	3.414129
H	-1.046296	0.020085	2.181238
O	-2.995475	2.247326	0.887067
H	-2.429869	1.855350	1.570775
H	-3.007359	3.186017	1.099508
O	-1.045865	1.918533	-1.031466
H	-1.098838	0.953735	-1.214619
H	-1.821014	2.094891	-0.451333
H	2.593916	-4.104317	-0.908843

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	0.989867
O1	H2	0.963243
H4	O9	1.034158
H5	O13	0.986550
H6	O17	0.980689
O7	H11	0.986044
O7	H8	0.962668
O9	H10	1.020941
O9	H12	1.045167
O13	H14	0.963567
O15	H28	0.963141
O15	H16	0.963117
O17	H18	0.962505
O19	H21	0.995577
O19	H20	0.963328
O22	H24	0.962504
O22	H23	0.970058
O25	H26	0.983456
O25	H27	0.984130

Solvation input


CPCM Dielectric	-0.14144758Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04232875	Eh
Nuclear Repulsion	601.31564657	Eh
Electronic Energy	-1288.35797532	Eh
One Electron Energy	-2131.51030701	Eh
Two Electron Energy	843.15233169	Eh
Potential Energy	-1369.67092131	Eh
Kinetic Energy	682.62859256	Eh
Virial Ratio	2.00646579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.37735	0.63163	2.00898
y	-1.75395	0.10489	-1.64906
z	-0.92455	0.04504	-0.87951
μ [Debye]			6.97442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04232875	Eh
Dispersion correction	-0.01021518	Eh
Final Single Point Energy	-686.97522692	Eh
CPCM Dielectric	-0.14144758	Eh
Nuclear Repulsion	601.31564657	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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