/9H2O/9Agua-solo/basicity/water CONF128

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.117390	-1.571751	-0.352253
H	-0.154775	-1.755314	-0.327843
H	-1.283025	-1.081702	0.464894
H	1.582048	1.207965	0.584900
H	2.064153	-2.506402	-0.800933
H	-3.962470	1.229608	0.055867
O	1.749679	-3.803323	2.004308
H	2.645579	-3.759635	2.348057
O	0.832650	1.919481	0.515715
H	-0.017852	1.568025	0.980302
H	1.677982	-4.703537	1.648164
H	0.604532	2.063365	-0.478640
O	1.592333	-2.106195	-0.062013
H	1.666312	-2.753142	0.683376
O	2.671101	0.208675	0.707539
H	2.307870	-0.666329	0.414497
O	-3.181708	1.738629	-0.161125
H	-2.780204	1.275591	-0.925926
O	-1.287437	1.061635	1.589920
H	-1.451876	1.494751	2.434605
H	-2.030456	1.344506	0.992674
O	-1.726852	0.399279	-2.040468
H	-1.467463	-0.379586	-1.483485
H	-2.075585	0.047044	-2.865619
O	0.210560	2.241046	-1.920950
H	-0.253803	3.083499	-1.978809
H	-0.488747	1.556059	-2.056338
H	3.344534	0.435873	0.053390

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	0.967115
O1	H2	0.980265
H4	O9	1.035683
H5	O13	0.963734
H6	O17	0.956962
O7	H11	0.970754
O7	H8	0.960577
O9	H10	1.030881
O9	H12	1.030283
O13	H14	0.989757
O15	H16	0.991687
O15	H28	0.965941
O17	H18	0.980066
O19	H20	0.963391
O19	H21	0.994382
O22	H23	0.992040
O22	H24	0.962579
O25	H27	0.988214
O25	H26	0.963695

Solvation input


CPCM Dielectric	-0.13928634Eh
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	-687.04001674	Eh
Nuclear Repulsion	596.73836541	Eh
Electronic Energy	-1283.77838215	Eh
One Electron Energy	-2122.46005442	Eh
Two Electron Energy	838.68167227	Eh
Potential Energy	-1369.66266392	Eh
Kinetic Energy	682.62264718	Eh
Virial Ratio	2.00647117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.38833	0.55994	0.94827
y	-2.05483	0.26328	-1.79156
z	-0.70264	0.19468	-0.50795
μ [Debye]			5.31164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04001674	Eh
Dispersion correction	-0.01000604	Eh
Final Single Point Energy	-686.97535634	Eh
CPCM Dielectric	-0.13928634	Eh
Nuclear Repulsion	596.73836541	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.114961	-1.564652	-0.353209
H	-0.157229	-1.764026	-0.319409
H	-1.284676	-1.087980	0.467903
H	1.581840	1.209722	0.587907
H	2.050564	-2.500239	-0.799961
H	-3.963229	1.222048	0.056837
O	1.750099	-3.807668	2.003217
H	2.650104	-3.760028	2.342233
O	0.833810	1.922436	0.516703
H	-0.017242	1.572555	0.981513
H	1.679192	-4.702070	1.650674
H	0.606163	2.063632	-0.477898
O	1.586027	-2.101158	-0.056199
H	1.660150	-2.751991	0.685349
O	2.672616	0.211487	0.705708
H	2.308960	-0.661333	0.411215
O	-3.180107	1.737228	-0.158394
H	-2.778240	1.277895	-0.925575
O	-1.284944	1.059932	1.590804
H	-1.451326	1.491696	2.436119
H	-2.028970	1.338199	0.993858
O	-1.725823	0.398777	-2.045800
H	-1.475563	-0.382581	-1.488364
H	-2.074023	0.049001	-2.872050
O	0.214697	2.238642	-1.920806
H	-0.245680	3.083187	-1.983313
H	-0.486833	1.556808	-2.058601
H	3.344391	0.438474	0.052926

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	0.964492
O1	H2	0.978848
H4	O9	1.035654
H5	O13	0.963453
H6	O17	0.961777
O7	H11	0.963986
O7	H8	0.962918
O9	H10	1.030900
O9	H12	1.030044
O13	H14	0.989430
O15	H16	0.990347
O15	H28	0.963810
O17	H18	0.980332
O19	H20	0.963670
O19	H21	0.993656
O22	H23	0.991910
O22	H24	0.962432
O25	H27	0.987942
O25	H26	0.963904

Solvation input


CPCM Dielectric	-0.13888073Eh
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	-687.04012956	Eh
Nuclear Repulsion	596.83258456	Eh
Electronic Energy	-1283.87271413	Eh
One Electron Energy	-2122.66337759	Eh
Two Electron Energy	838.79066347	Eh
Potential Energy	-1369.67412832	Eh
Kinetic Energy	682.63399876	Eh
Virial Ratio	2.00645460

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.36658	0.56504	0.93163
y	-2.07436	0.26658	-1.80778
z	-0.70646	0.19546	-0.51101
μ [Debye]			5.32998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04012956	Eh
Dispersion correction	-0.01000137	Eh
Final Single Point Energy	-686.9755081	Eh
CPCM Dielectric	-0.13888073	Eh
Nuclear Repulsion	596.83258456	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.115889	-1.563653	-0.355326
H	-0.158433	-1.761287	-0.315279
H	-1.293928	-1.092957	0.466434
H	1.585441	1.216370	0.586343
H	2.034881	-2.494812	-0.799233
H	-3.962280	1.213413	0.058910
O	1.751603	-3.810865	2.003040
H	2.654381	-3.760507	2.335924
O	0.833834	1.925505	0.518388
H	-0.014822	1.568460	0.982108
H	1.679673	-4.703444	1.651619
H	0.605237	2.067460	-0.475851
O	1.577589	-2.096886	-0.050465
H	1.654591	-2.750426	0.688085
O	2.674048	0.215708	0.704800
H	2.308309	-0.656781	0.413992
O	-3.180389	1.733511	-0.155257
H	-2.779097	1.277235	-0.924455
O	-1.283174	1.057981	1.592928
H	-1.449249	1.489682	2.438369
H	-2.025930	1.337173	0.995485
O	-1.726066	0.398318	-2.049736
H	-1.471400	-0.381407	-1.491888
H	-2.072040	0.046563	-2.876056
O	0.219233	2.236117	-1.920798
H	-0.237857	3.082037	-1.989725
H	-0.483428	1.556066	-2.060291
H	3.345009	0.439300	0.050925

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	0.978461
O1	H3	0.963609
H4	O9	1.035569
H5	O13	0.963387
H6	O17	0.963184
O7	H11	0.961960
O7	H8	0.963512
O9	H10	1.030890
O9	H12	1.030009
O13	H14	0.989192
O15	H16	0.989733
O15	H28	0.963190
O17	H18	0.980249
O19	H20	0.963700
O19	H21	0.993264
O22	H23	0.991978
O22	H24	0.962411
O25	H27	0.987755
O25	H26	0.963983

Solvation input


CPCM Dielectric	-0.13884577Eh
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	-687.04013411	Eh
Nuclear Repulsion	596.80381363	Eh
Electronic Energy	-1283.84394774	Eh
One Electron Energy	-2122.61063629	Eh
Two Electron Energy	838.76668855	Eh
Potential Energy	-1369.68375737	Eh
Kinetic Energy	682.64362326	Eh
Virial Ratio	2.00644042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.36825	0.57131	0.93956
y	-2.07629	0.27122	-1.80508
z	-0.72107	0.19657	-0.52450
μ [Debye]			5.34151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04013411	Eh
Dispersion correction	-0.00999787	Eh
Final Single Point Energy	-686.97554852	Eh
CPCM Dielectric	-0.13884577	Eh
Nuclear Repulsion	596.80381363	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.119204	-1.563519	-0.357491
H	-0.161499	-1.760057	-0.311975
H	-1.304381	-1.096204	0.464083
H	1.584749	1.219809	0.591939
H	2.016261	-2.488213	-0.797318
H	-3.960146	1.204594	0.062122
O	1.753991	-3.813885	2.002265
H	2.658522	-3.761498	2.330128
O	0.835917	1.931126	0.518666
H	-0.013853	1.579358	0.984336
H	1.680694	-4.705936	1.651157
H	0.609098	2.065140	-0.477124
O	1.565922	-2.091062	-0.044018
H	1.646242	-2.746667	0.692035
O	2.676434	0.221133	0.703502
H	2.307883	-0.650332	0.415169
O	-3.179444	1.727553	-0.151297
H	-2.780053	1.272894	-0.922114
O	-1.277700	1.055619	1.594962
H	-1.446230	1.484664	2.441255
H	-2.022988	1.329580	0.998564
O	-1.724101	0.397721	-2.055150
H	-1.471384	-0.381785	-1.496001
H	-2.069047	0.045671	-2.881792
O	0.225805	2.233708	-1.922445
H	-0.229493	3.080255	-1.994868
H	-0.476970	1.554438	-2.063129
H	3.344939	0.443585	0.046924

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	0.978723
O1	H3	0.963150
H4	O9	1.035418
H5	O13	0.963325
H6	O17	0.963602
O7	H11	0.961459
O7	H8	0.963543
O9	H10	1.030873
O9	H12	1.030051
O13	H14	0.988961
O15	H16	0.989150
O15	H28	0.963057
O17	H18	0.979993
O19	H20	0.963688
O19	H21	0.993076
O22	H23	0.992040
O22	H24	0.962426
O25	H27	0.987468
O25	H26	0.963941

Solvation input


CPCM Dielectric	-0.13882101Eh
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	-687.04013614	Eh
Nuclear Repulsion	596.74959690	Eh
Electronic Energy	-1283.78973304	Eh
One Electron Energy	-2122.50298664	Eh
Two Electron Energy	838.71325360	Eh
Potential Energy	-1369.68362180	Eh
Kinetic Energy	682.64348566	Eh
Virial Ratio	2.00644062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35077	0.57800	0.92876
y	-2.08328	0.27736	-1.80593
z	-0.72523	0.19903	-0.52620
μ [Debye]			5.33225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04013614	Eh
Dispersion correction	-0.00999241	Eh
Final Single Point Energy	-686.97558216	Eh
CPCM Dielectric	-0.13882101	Eh
Nuclear Repulsion	596.7495969	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.125850	-1.564497	-0.360713
H	-0.167394	-1.760536	-0.307956
H	-1.318913	-1.099236	0.460300
H	1.588880	1.229576	0.591443
H	1.994538	-2.479448	-0.794178
H	-3.956646	1.190866	0.066801
O	1.757024	-3.816426	2.000959
H	2.662853	-3.762730	2.323788
O	0.836899	1.937502	0.520860
H	-0.010308	1.578928	0.985791
H	1.682256	-4.708923	1.648970
H	0.610047	2.070977	-0.475131
O	1.550990	-2.083161	-0.036505
H	1.634837	-2.741080	0.696892
O	2.678978	0.228513	0.702743
H	2.305603	-0.641229	0.417193
O	-3.179327	1.718162	-0.146297
H	-2.780805	1.266613	-0.918923
O	-1.272614	1.052120	1.598749
H	-1.440771	1.481158	2.445032
H	-2.018597	1.324835	1.002947
O	-1.720476	0.397137	-2.061422
H	-1.473684	-0.383154	-1.500785
H	-2.064553	0.045876	-2.888790
O	0.235407	2.229491	-1.923689
H	-0.216864	3.076936	-2.004126
H	-0.467852	1.551498	-2.065862
H	3.346439	0.447717	0.043615

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	0.979721
O1	H3	0.963226
H4	O9	1.035189
H5	O13	0.963248
H6	O17	0.963160
O7	H11	0.962308
O7	H8	0.963134
O9	H10	1.030774
O9	H12	1.030182
O13	H14	0.988817
O15	H16	0.988635
O15	H28	0.963330
O17	H18	0.979626
O19	H20	0.963611
O19	H21	0.992897
O22	H23	0.992005
O22	H24	0.962451
O25	H27	0.987148
O25	H26	0.963941

Solvation input


CPCM Dielectric	-0.13882622Eh
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	-687.04014250	Eh
Nuclear Repulsion	596.67336665	Eh
Electronic Energy	-1283.71350915	Eh
One Electron Energy	-2122.35473644	Eh
Two Electron Energy	838.64122729	Eh
Potential Energy	-1369.68188802	Eh
Kinetic Energy	682.64174552	Eh
Virial Ratio	2.00644320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34210	0.58695	0.92905
y	-2.08461	0.28467	-1.79993
z	-0.74044	0.20217	-0.53826
μ [Debye]			5.32724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0401425	Eh
Dispersion correction	-0.00998531	Eh
Final Single Point Energy	-686.97562324	Eh
CPCM Dielectric	-0.13882622	Eh
Nuclear Repulsion	596.67336665	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.133400	-1.567465	-0.363880
H	-0.173577	-1.758994	-0.304954
H	-1.333263	-1.102727	0.456370
H	1.591350	1.235642	0.592772
H	1.981510	-2.473146	-0.792080
H	-3.954026	1.178848	0.070284
O	1.757583	-3.816840	1.999962
H	2.664429	-3.762872	2.319153
O	0.838371	1.942246	0.521185
H	-0.007690	1.581842	0.986490
H	1.682983	-4.709390	1.645790
H	0.612468	2.072222	-0.475653
O	1.541713	-2.077498	-0.031907
H	1.628698	-2.736980	0.699826
O	2.681207	0.233525	0.703012
H	2.304305	-0.635778	0.421241
O	-3.179728	1.709763	-0.142029
H	-2.780469	1.263781	-0.917252
O	-1.267758	1.050660	1.601072
H	-1.436761	1.478566	2.447760
H	-2.015332	1.321139	1.006349
O	-1.718386	0.397071	-2.063893
H	-1.469349	-0.382518	-1.503544
H	-2.061227	0.044765	-2.891320
O	0.241659	2.225954	-1.925543
H	-0.207049	3.074872	-2.009731
H	-0.463804	1.550392	-2.067981
H	3.345746	0.450239	0.039670

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	0.980518
O1	H3	0.963710
H4	O9	1.035080
H5	O13	0.963235
H6	O17	0.962541
O7	H11	0.963145
O7	H8	0.962894
O9	H10	1.030640
O9	H12	1.030346
O13	H14	0.988896
O15	H16	0.988503
O15	H28	0.963639
O17	H18	0.979428
O19	H20	0.963611
O19	H21	0.992835
O22	H23	0.991852
O22	H24	0.962442
O25	H27	0.987092
O25	H26	0.963892

Solvation input


CPCM Dielectric	-0.13893874Eh
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	-687.04013870	Eh
Nuclear Repulsion	596.61024948	Eh
Electronic Energy	-1283.65038817	Eh
One Electron Energy	-2122.22471292	Eh
Two Electron Energy	838.57432474	Eh
Potential Energy	-1369.67880066	Eh
Kinetic Energy	682.63866197	Eh
Virial Ratio	2.00644774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34160	0.59133	0.93292
y	-2.08108	0.28891	-1.79217
z	-0.74936	0.20349	-0.54586
μ [Debye]			5.31970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0401387	Eh
Dispersion correction	-0.00998099	Eh
Final Single Point Energy	-686.97564779	Eh
CPCM Dielectric	-0.13893874	Eh
Nuclear Repulsion	596.61024948	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.149562	-1.574480	-0.369989
H	-0.187769	-1.756954	-0.298592
H	-1.362660	-1.112011	0.448906
H	1.597156	1.248541	0.594919
H	1.955314	-2.459994	-0.788457
H	-3.947986	1.153954	0.079300
O	1.757683	-3.816263	1.998103
H	2.668030	-3.762050	2.307193
O	0.841606	1.952083	0.522810
H	-0.001939	1.586279	0.987995
H	1.682920	-4.707784	1.639476
H	0.617210	2.077496	-0.475206
O	1.524836	-2.065354	-0.022164
H	1.617831	-2.728991	0.705348
O	2.685615	0.243173	0.704007
H	2.301095	-0.624015	0.427155
O	-3.180206	1.692255	-0.135124
H	-2.778699	1.253968	-0.913005
O	-1.258160	1.048254	1.605368
H	-1.429060	1.475077	2.452244
H	-2.008766	1.313399	1.012232
O	-1.710905	0.398136	-2.068330
H	-1.471348	-0.384426	-1.507746
H	-2.052991	0.048639	-2.897241
O	0.255891	2.219183	-1.927953
H	-0.188742	3.069052	-2.024120
H	-0.450807	1.544902	-2.070302
H	3.344818	0.454947	0.033343

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	0.981550
O1	H3	0.964301
H4	O9	1.034904
H5	O13	0.963461
H6	O17	0.961890
O7	H11	0.963853
O7	H8	0.962916
O9	H10	1.030426
O9	H12	1.030591
O13	H14	0.989109
O15	H16	0.988189
O15	H28	0.963943
O17	H18	0.978980
O19	H20	0.963630
O19	H21	0.992734
O22	H23	0.991991
O22	H24	0.962426
O25	H27	0.987087
O25	H26	0.963963

Solvation input


CPCM Dielectric	-0.13921109Eh
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	-687.04011659	Eh
Nuclear Repulsion	596.52235074	Eh
Electronic Energy	-1283.56246733	Eh
One Electron Energy	-2122.04452779	Eh
Two Electron Energy	838.48206046	Eh
Potential Energy	-1369.67723911	Eh
Kinetic Energy	682.63712252	Eh
Virial Ratio	2.00644998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.32751	0.59629	0.92380
y	-2.08022	0.29568	-1.78455
z	-0.77270	0.20519	-0.56751
μ [Debye]			5.30748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04011659	Eh
Dispersion correction	-0.00997249	Eh
Final Single Point Energy	-686.97568542	Eh
CPCM Dielectric	-0.13921109	Eh
Nuclear Repulsion	596.52235074	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.174878	-1.587154	-0.380626
H	-0.211198	-1.755999	-0.287917
H	-1.411417	-1.131518	0.436383
H	1.605629	1.267582	0.600047
H	1.915453	-2.437111	-0.781898
H	-3.937090	1.108087	0.093132
O	1.757537	-3.814396	1.995128
H	2.673970	-3.760396	2.287109
O	0.847374	1.967475	0.525590
H	0.006776	1.595646	0.990953
H	1.680943	-4.702712	1.628642
H	0.625133	2.084886	-0.474335
O	1.499427	-2.044613	-0.006170
H	1.599658	-2.715430	0.714129
O	2.693683	0.258502	0.704573
H	2.296551	-0.606066	0.438611
O	-3.182417	1.664566	-0.122912
H	-2.775500	1.243182	-0.907169
O	-1.242952	1.045351	1.611716
H	-1.417137	1.471045	2.458497
H	-1.998217	1.300875	1.020607
O	-1.700414	0.400380	-2.073291
H	-1.472106	-0.386764	-1.513926
H	-2.040153	0.055719	-2.905261
O	0.278592	2.206534	-1.931168
H	-0.154507	3.060313	-2.049682
H	-0.433987	1.537902	-2.072067
H	3.341976	0.460632	0.019852

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	0.982742
O1	H3	0.964914
H4	O9	1.034575
H5	O13	0.963787
H6	O17	0.962224
O7	H11	0.963994
O7	H8	0.963337
O9	H10	1.030255
O9	H12	1.031032
O13	H14	0.989380
O15	H16	0.987890
O15	H28	0.964356
O17	H18	0.978879
O19	H20	0.963636
O19	H21	0.992536
O22	H23	0.992275
O22	H24	0.962490
O25	H27	0.987264
O25	H26	0.964655

Solvation input


CPCM Dielectric	-0.13967205Eh
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	-687.04004487	Eh
Nuclear Repulsion	596.37777106	Eh
Electronic Energy	-1283.41781593	Eh
One Electron Energy	-2121.74844980	Eh
Two Electron Energy	838.33063387	Eh
Potential Energy	-1369.67068585	Eh
Kinetic Energy	682.63064098	Eh
Virial Ratio	2.00645943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.30422	0.60182	0.90604
y	-2.07976	0.30432	-1.77544
z	-0.81550	0.20536	-0.61014
μ [Debye]			5.29852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04004487	Eh
Dispersion correction	-0.00995931	Eh
Final Single Point Energy	-686.97571936	Eh
CPCM Dielectric	-0.13967205	Eh
Nuclear Repulsion	596.37777106	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.166994	-1.584967	-0.376837
H	-0.204944	-1.758979	-0.294182
H	-1.392701	-1.127415	0.440903
H	1.602466	1.259250	0.598109
H	1.936573	-2.445184	-0.783904
H	-3.940653	1.123897	0.088366
O	1.756091	-3.812599	1.995665
H	2.669889	-3.759952	2.295039
O	0.845677	1.960924	0.524262
H	0.003437	1.592160	0.989412
H	1.679595	-4.701276	1.631393
H	0.622576	2.081957	-0.474834
O	1.511981	-2.052258	-0.013750
H	1.608622	-2.719401	0.710126
O	2.690256	0.251119	0.704648
H	2.298084	-0.614151	0.433295
O	-3.182225	1.674849	-0.128200
H	-2.776124	1.246540	-0.909033
O	-1.249055	1.048356	1.608699
H	-1.422088	1.475787	2.454820
H	-2.002462	1.306563	1.016337
O	-1.703863	0.400652	-2.068229
H	-1.472291	-0.386133	-1.509883
H	-2.044905	0.056140	-2.899711
O	0.269781	2.210985	-1.929393
H	-0.167497	3.062852	-2.040025
H	-0.440847	1.539879	-2.069267
H	3.342206	0.457138	0.025421

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	0.981148
O1	H3	0.963844
H4	O9	1.034664
H5	O13	0.963227
H6	O17	0.962113
O7	H11	0.963479
O7	H8	0.963028
O9	H10	1.030398
O9	H12	1.030833
O13	H14	0.989149
O15	H16	0.987990
O15	H28	0.963759
O17	H18	0.978809
O19	H20	0.963617
O19	H21	0.992565
O22	H23	0.992173
O22	H24	0.962476
O25	H27	0.987391
O25	H26	0.963913

Solvation input


CPCM Dielectric	-0.13952203Eh
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	-687.04007911	Eh
Nuclear Repulsion	596.51339938	Eh
Electronic Energy	-1283.55347849	Eh
One Electron Energy	-2122.01086185	Eh
Two Electron Energy	838.45738337	Eh
Potential Energy	-1369.68134203	Eh
Kinetic Energy	682.64126293	Eh
Virial Ratio	2.00644382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31518	0.59556	0.91074
y	-2.08065	0.29881	-1.78184
z	-0.79955	0.20389	-0.59566
μ [Debye]			5.30696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04007911	Eh
Dispersion correction	-0.00996609	Eh
Final Single Point Energy	-686.97572162	Eh
CPCM Dielectric	-0.13952203	Eh
Nuclear Repulsion	596.51339938	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF128_orca
O	-1.166994	-1.584967	-0.376837
H	-0.204944	-1.758979	-0.294182
H	-1.392701	-1.127415	0.440903
H	1.602466	1.259250	0.598109
H	1.936573	-2.445184	-0.783904
H	-3.940653	1.123897	0.088366
O	1.756091	-3.812599	1.995665
H	2.669889	-3.759952	2.295039
O	0.845677	1.960924	0.524262
H	0.003437	1.592160	0.989412
H	1.679595	-4.701276	1.631393
H	0.622576	2.081957	-0.474834
O	1.511981	-2.052258	-0.013750
H	1.608622	-2.719401	0.710126
O	2.690256	0.251119	0.704648
H	2.298084	-0.614151	0.433295
O	-3.182225	1.674849	-0.128200
H	-2.776124	1.246540	-0.909033
O	-1.249055	1.048356	1.608699
H	-1.422088	1.475787	2.454820
H	-2.002462	1.306563	1.016337
O	-1.703863	0.400652	-2.068229
H	-1.472291	-0.386133	-1.509883
H	-2.044905	0.056140	-2.899711
O	0.269781	2.210985	-1.929393
H	-0.167497	3.062852	-2.040025
H	-0.440847	1.539879	-2.069267
H	3.342206	0.457138	0.025421

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	0.981148
O1	H3	0.963844
H4	O9	1.034664
H5	O13	0.963227
H6	O17	0.962113
O7	H11	0.963479
O7	H8	0.963028
O9	H10	1.030398
O9	H12	1.030833
O13	H14	0.989149
O15	H16	0.987990
O15	H28	0.963759
O17	H18	0.978809
O19	H20	0.963617
O19	H21	0.992565
O22	H23	0.992173
O22	H24	0.962476
O25	H27	0.987391
O25	H26	0.963913

Solvation input


CPCM Dielectric	-0.13952270Eh
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	-687.04004816	Eh
Nuclear Repulsion	596.51339938	Eh
Electronic Energy	-1283.55344754	Eh
One Electron Energy	-2122.00912614	Eh
Two Electron Energy	838.45567860	Eh
Potential Energy	-1369.67922882	Eh
Kinetic Energy	682.63918066	Eh
Virial Ratio	2.00644684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31518	0.59542	0.91060
y	-2.08065	0.29858	-1.78207
z	-0.79955	0.20368	-0.59587
μ [Debye]			5.30745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04004816	Eh
Dispersion correction	-0.00996609	Eh
Final Single Point Energy	-686.97569067	Eh
CPCM Dielectric	-0.1395227	Eh
Nuclear Repulsion	596.51339938	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF128_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497337
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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