/9H2O/9Agua-solo/basicity/water CONF154

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.532278	-0.139213	1.845080
H	-2.678553	0.783339	2.075009
H	-1.634999	-0.323864	2.163285
H	1.013797	0.652140	1.612007
H	1.844651	-1.862052	-0.674048
H	-0.286287	-2.807246	-0.188672
O	-3.585007	-0.239860	-2.706914
H	-4.330297	0.295435	-2.419799
O	1.404667	1.477935	1.169489
H	2.227040	1.171154	0.600300
H	-3.251285	0.215937	-3.485854
H	0.684586	1.843942	0.518905
O	2.809511	-1.778447	-0.816111
H	2.936750	-1.922799	-1.759843
O	0.322421	-0.636760	2.172081
H	0.846008	-1.088197	2.843643
O	0.147377	-1.947274	-0.198554
H	-0.517030	-1.310926	-0.552125
O	3.344178	0.736528	-0.216436
H	4.137538	0.741596	0.330323
H	3.183285	-0.220034	-0.448112
O	-1.662823	-0.017831	-0.767915
H	-2.363243	-0.101435	-1.451670
H	-2.107978	-0.073544	0.105702
O	-0.370466	2.301184	-0.420214
H	0.059624	2.549376	-1.246271
H	-0.885513	1.481634	-0.630388
H	0.302773	-1.236109	1.390055

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	0.969773
O1	H2	0.961959
H4	O9	1.015155
H5	O13	0.978839
H6	O17	0.963179
O7	H11	0.962221
O7	H8	0.961474
O9	H10	1.046130
O9	H12	1.037178
O13	H14	0.963150
O15	H28	0.985480
O15	H16	0.963812
O17	H18	0.985590
O19	H21	0.997282
O19	H20	0.963531
O22	H23	0.982394
O22	H24	0.982076
O25	H27	0.990509
O25	H26	0.963819

Solvation input


CPCM Dielectric	-0.14023550Eh
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	-687.04211853	Eh
Nuclear Repulsion	601.75204743	Eh
Electronic Energy	-1288.79416596	Eh
One Electron Energy	-2131.82244744	Eh
Two Electron Energy	843.02828148	Eh
Potential Energy	-1369.66866820	Eh
Kinetic Energy	682.62654967	Eh
Virial Ratio	2.00646850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46381	0.42941	-0.03440
y	-0.57665	0.40043	-0.17622
z	-1.11285	0.25497	-0.85788
μ [Debye]			2.22780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04211853	Eh
Dispersion correction	-0.01021252	Eh
Final Single Point Energy	-686.97536838	Eh
CPCM Dielectric	-0.1402355	Eh
Nuclear Repulsion	601.75204743	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.533449	-0.139232	1.844367
H	-2.678445	0.784297	2.073127
H	-1.635744	-0.324718	2.162176
H	1.009148	0.655259	1.615103
H	1.850489	-1.867526	-0.666417
H	-0.283907	-2.803438	-0.187490
O	-3.580682	-0.242100	-2.703351
H	-4.325743	0.295337	-2.415844
O	1.402723	1.477802	1.169283
H	2.224752	1.166159	0.602732
H	-3.245089	0.216139	-3.480560
H	0.684997	1.842466	0.515905
O	2.813278	-1.778372	-0.821977
H	2.927051	-1.911898	-1.768258
O	0.319644	-0.635828	2.173619
H	0.842913	-1.087018	2.845546
O	0.149307	-1.943467	-0.196406
H	-0.515331	-1.307256	-0.550571
O	3.344709	0.737623	-0.213362
H	4.135176	0.726722	0.338029
H	3.178993	-0.212402	-0.465872
O	-1.662169	-0.019360	-0.767556
H	-2.362063	-0.103105	-1.452438
H	-2.108787	-0.072028	0.105701
O	-0.370630	2.299534	-0.422734
H	0.060940	2.545922	-1.248569
H	-0.885744	1.479639	-0.631840
H	0.302109	-1.234545	1.390599

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	0.970197
O1	H2	0.962424
H4	O9	1.015004
H5	O13	0.979342
H6	O17	0.962966
O7	H11	0.962632
O7	H8	0.962608
O9	H10	1.045865
O9	H12	1.036828
O13	H14	0.962404
O15	H28	0.985845
O15	H16	0.963778
O17	H18	0.985871
O19	H21	0.996880
O19	H20	0.963841
O22	H23	0.982816
O22	H24	0.982252
O25	H27	0.990604
O25	H26	0.963827

Solvation input


CPCM Dielectric	-0.14048800Eh
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	-687.04222755	Eh
Nuclear Repulsion	601.89131859	Eh
Electronic Energy	-1288.93354614	Eh
One Electron Energy	-2132.08331631	Eh
Two Electron Energy	843.14977017	Eh
Potential Energy	-1369.66630035	Eh
Kinetic Energy	682.62407280	Eh
Virial Ratio	2.00647231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47707	0.42565	-0.05142
y	-0.57753	0.40083	-0.17670
z	-1.11640	0.25236	-0.86404
μ [Debye]			2.24547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04222755	Eh
Dispersion correction	-0.01021997	Eh
Final Single Point Energy	-686.97540855	Eh
CPCM Dielectric	-0.140488	Eh
Nuclear Repulsion	601.89131859	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.535481	-0.138445	1.842961
H	-2.677945	0.786512	2.069495
H	-1.637469	-0.325534	2.160563
H	1.008745	0.654403	1.614440
H	1.856011	-1.869884	-0.663846
H	-0.278868	-2.797402	-0.183790
O	-3.572157	-0.246015	-2.696461
H	-4.315956	0.294786	-2.407957
O	1.400058	1.477393	1.168046
H	2.222079	1.168494	0.600509
H	-3.232792	0.216993	-3.469857
H	0.681535	1.840716	0.515475
O	2.816183	-1.781692	-0.838240
H	2.907802	-1.887559	-1.790637
O	0.313714	-0.633046	2.176552
H	0.834936	-1.084239	2.850030
O	0.153164	-1.937082	-0.191464
H	-0.512505	-1.301471	-0.546503
O	3.344370	0.732988	-0.209892
H	4.130395	0.713193	0.347971
H	3.173856	-0.214038	-0.465039
O	-1.660368	-0.022361	-0.766722
H	-2.359614	-0.107217	-1.453324
H	-2.108747	-0.072857	0.106032
O	-0.370466	2.296126	-0.428682
H	0.064957	2.538156	-1.253830
H	-0.885608	1.475474	-0.635628
H	0.298614	-1.231789	1.392718

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	0.970721
O1	H2	0.962891
H4	O9	1.014744
H5	O13	0.979858
H6	O17	0.962736
O7	H11	0.963165
O7	H8	0.963814
O9	H10	1.045579
O9	H12	1.036401
O13	H14	0.962633
O15	H28	0.986467
O15	H16	0.963753
O17	H18	0.986493
O19	H21	0.995507
O19	H20	0.964074
O22	H23	0.983650
O22	H24	0.982493
O25	H27	0.990791
O25	H26	0.963868

Solvation input


CPCM Dielectric	-0.14101729Eh
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	-687.04244004	Eh
Nuclear Repulsion	602.21388511	Eh
Electronic Energy	-1289.25632515	Eh
One Electron Energy	-2132.69134050	Eh
Two Electron Energy	843.43501534	Eh
Potential Energy	-1369.66366102	Eh
Kinetic Energy	682.62122098	Eh
Virial Ratio	2.00647683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49325	0.41859	-0.07467
y	-0.55505	0.40342	-0.15163
z	-1.10153	0.24800	-0.85353
μ [Debye]			2.21163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04244004	Eh
Dispersion correction	-0.01023584	Eh
Final Single Point Energy	-686.97547101	Eh
CPCM Dielectric	-0.14101729	Eh
Nuclear Repulsion	602.21388511	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.537834	-0.136389	1.840979
H	-2.677880	0.789852	2.063969
H	-1.639856	-0.324306	2.159165
H	0.999266	0.659934	1.619504
H	1.857650	-1.865988	-0.672369
H	-0.270848	-2.790033	-0.175636
O	-3.558164	-0.251106	-2.686189
H	-4.299070	0.293081	-2.395594
O	1.395596	1.476807	1.166580
H	2.217550	1.159366	0.604366
H	-3.213436	0.218573	-3.453598
H	0.681148	1.837599	0.508566
O	2.814683	-1.784352	-0.865362
H	2.879999	-1.851093	-1.825336
O	0.304038	-0.629077	2.181392
H	0.822250	-1.079474	2.857714
O	0.159124	-1.928709	-0.182509
H	-0.508496	-1.294556	-0.539202
O	3.344351	0.726400	-0.202988
H	4.123924	0.696271	0.363427
H	3.172445	-0.217334	-0.465046
O	-1.656323	-0.027439	-0.764776
H	-2.355006	-0.115226	-1.453408
H	-2.106446	-0.076338	0.107375
O	-0.369688	2.290674	-0.438811
H	0.069405	2.526142	-1.263951
H	-0.885016	1.468653	-0.641512
H	0.295071	-1.227345	1.396130

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	0.971040
O1	H2	0.962943
H4	O9	1.014642
H5	O13	0.979706
H6	O17	0.962706
O7	H11	0.963510
O7	H8	0.964120
O9	H10	1.045209
O9	H12	1.036142
O13	H14	0.964505
O15	H28	0.987239
O15	H16	0.963749
O17	H18	0.987470
O19	H21	0.994414
O19	H20	0.964089
O22	H23	0.984926
O22	H24	0.982675
O25	H27	0.991145
O25	H26	0.963900

Solvation input


CPCM Dielectric	-0.14173384Eh
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	-687.04272372	Eh
Nuclear Repulsion	602.78248936	Eh
Electronic Energy	-1289.82521308	Eh
One Electron Energy	-2133.77920036	Eh
Two Electron Energy	843.95398728	Eh
Potential Energy	-1369.66216869	Eh
Kinetic Energy	682.61944497	Eh
Virial Ratio	2.00647986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51067	0.40735	-0.10332
y	-0.52660	0.40728	-0.11933
z	-1.08153	0.24207	-0.83947
μ [Debye]			2.17115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04272372	Eh
Dispersion correction	-0.01026021	Eh
Final Single Point Energy	-686.9755287	Eh
CPCM Dielectric	-0.14173384	Eh
Nuclear Repulsion	602.78248936	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.538405	-0.135347	1.840755
H	-2.679004	0.790749	2.062636
H	-1.640746	-0.322366	2.159987
H	0.998725	0.657846	1.618590
H	1.852451	-1.862263	-0.686378
H	-0.267726	-2.789076	-0.171171
O	-3.552284	-0.251833	-2.683029
H	-4.292271	0.291755	-2.391229
O	1.393447	1.476260	1.167359
H	2.216653	1.161868	0.605581
H	-3.206791	0.218998	-3.449032
H	0.678703	1.836819	0.509225
O	2.808888	-1.780051	-0.877744
H	2.874529	-1.844413	-1.835721
O	0.299363	-0.627260	2.184067
H	0.815794	-1.077380	2.861943
O	0.161003	-1.926955	-0.178116
H	-0.507518	-1.293942	-0.535923
O	3.345345	0.725280	-0.198531
H	4.122828	0.691260	0.370224
H	3.173966	-0.217166	-0.466761
O	-1.653810	-0.029900	-0.763089
H	-2.352581	-0.118508	-1.452047
H	-2.104285	-0.077184	0.108953
O	-0.368324	2.287876	-0.443555
H	0.072144	2.520737	-1.268686
H	-0.883260	1.465020	-0.644627
H	0.291599	-1.226252	1.399170

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	0.970915
O1	H2	0.962628
H4	O9	1.014503
H5	O13	0.978852
H6	O17	0.962865
O7	H11	0.963228
O7	H8	0.963440
O9	H10	1.045038
O9	H12	1.036341
O13	H14	0.962378
O15	H28	0.987378
O15	H16	0.963756
O17	H18	0.987751
O19	H21	0.994747
O19	H20	0.963908
O22	H23	0.985290
O22	H24	0.982660
O25	H27	0.991303
O25	H26	0.963887

Solvation input


CPCM Dielectric	-0.14164730Eh
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	-687.04282097	Eh
Nuclear Repulsion	603.06153822	Eh
Electronic Energy	-1290.10435919	Eh
One Electron Energy	-2134.33154407	Eh
Two Electron Energy	844.22718488	Eh
Potential Energy	-1369.67054669	Eh
Kinetic Energy	682.62772572	Eh
Virial Ratio	2.00646779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50923	0.40223	-0.10700
y	-0.52986	0.40680	-0.12306
z	-1.08105	0.24078	-0.84027
μ [Debye]			2.17565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04282097	Eh
Dispersion correction	-0.010267	Eh
Final Single Point Energy	-686.97555855	Eh
CPCM Dielectric	-0.1416473	Eh
Nuclear Repulsion	603.06153822	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.543028	-0.128780	1.839964
H	-2.683222	0.798290	2.054681
H	-1.646277	-0.313899	2.162912
H	0.985409	0.659075	1.623332
H	1.838267	-1.854384	-0.734800
H	-0.251799	-2.783100	-0.148453
O	-3.521615	-0.258426	-2.667979
H	-4.256573	0.285488	-2.369531
O	1.382871	1.474530	1.169452
H	2.210316	1.158162	0.616645
H	-3.168792	0.220234	-3.425039
H	0.673104	1.831594	0.502920
O	2.788823	-1.764150	-0.949725
H	2.824014	-1.780625	-1.910808
O	0.275620	-0.617066	2.198130
H	0.783348	-1.064404	2.884492
O	0.172298	-1.918180	-0.154508
H	-0.499252	-1.289229	-0.518028
O	3.349165	0.715443	-0.175549
H	4.116249	0.662456	0.405462
H	3.177495	-0.220179	-0.470003
O	-1.640921	-0.043278	-0.754243
H	-2.338697	-0.135638	-1.446326
H	-2.095017	-0.081957	0.116626
O	-0.360956	2.273258	-0.468072
H	0.085188	2.491732	-1.294185
H	-0.875578	1.446636	-0.658927
H	0.277966	-1.219093	1.414274

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	0.970941
O1	H2	0.961882
H4	O9	1.014372
H5	O13	0.978719
H6	O17	0.963318
O7	H11	0.962673
O7	H8	0.961809
O9	H10	1.044198
O9	H12	1.037077
O13	H14	0.961868
O15	H28	0.988368
O15	H16	0.963842
O17	H18	0.989295
O19	H21	0.995772
O19	H20	0.963742
O22	H23	0.987117
O22	H24	0.982910
O25	H27	0.992253
O25	H26	0.963970

Solvation input


CPCM Dielectric	-0.14207828Eh
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	-687.04322183	Eh
Nuclear Repulsion	604.19052698	Eh
Electronic Energy	-1291.23374882	Eh
One Electron Energy	-2136.54673307	Eh
Two Electron Energy	845.31298425	Eh
Potential Energy	-1369.67506309	Eh
Kinetic Energy	682.63184125	Eh
Virial Ratio	2.00646231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52736	0.37815	-0.14921
y	-0.51777	0.40966	-0.10811
z	-1.05376	0.23519	-0.81857
μ [Debye]			2.13270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04322183	Eh
Dispersion correction	-0.0103015	Eh
Final Single Point Energy	-686.97560185	Eh
CPCM Dielectric	-0.14207828	Eh
Nuclear Repulsion	604.19052698	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.544417	-0.126047	1.841102
H	-2.685695	0.801631	2.053368
H	-1.647730	-0.310033	2.165725
H	0.979995	0.662426	1.626821
H	1.834676	-1.850561	-0.745546
H	-0.246622	-2.786047	-0.142491
O	-3.516236	-0.260265	-2.668935
H	-4.250301	0.283634	-2.367014
O	1.381317	1.474588	1.169942
H	2.209777	1.153469	0.621768
H	-3.161508	0.221243	-3.423413
H	0.675120	1.830134	0.498430
O	2.783404	-1.755065	-0.969853
H	2.810221	-1.762276	-1.931354
O	0.270910	-0.614274	2.201193
H	0.775061	-1.059271	2.891750
O	0.175666	-1.920324	-0.148903
H	-0.497639	-1.292894	-0.512296
O	3.350965	0.713654	-0.169190
H	4.115289	0.652100	0.415006
H	3.175141	-0.217954	-0.473930
O	-1.637437	-0.046859	-0.751018
H	-2.333852	-0.139477	-1.444438
H	-2.093423	-0.082964	0.119144
O	-0.357464	2.269695	-0.473018
H	0.089672	2.482931	-1.299957
H	-0.873127	1.442523	-0.659733
H	0.276636	-1.219235	1.419507

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	0.971225
O1	H2	0.962083
H4	O9	1.014596
H5	O13	0.979550
H6	O17	0.963247
O7	H11	0.962766
O7	H8	0.962203
O9	H10	1.044011
O9	H12	1.037331
O13	H14	0.961902
O15	H28	0.988455
O15	H16	0.963877
O17	H18	0.989476
O19	H21	0.995828
O19	H20	0.963984
O22	H23	0.987119
O22	H24	0.983061
O25	H27	0.992464
O25	H26	0.963965

Solvation input


CPCM Dielectric	-0.14220273Eh
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	-687.04328892	Eh
Nuclear Repulsion	604.29504814	Eh
Electronic Energy	-1291.33833706	Eh
One Electron Energy	-2136.75096912	Eh
Two Electron Energy	845.41263207	Eh
Potential Energy	-1369.67028218	Eh
Kinetic Energy	682.62699326	Eh
Virial Ratio	2.00646956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53882	0.37556	-0.16326
y	-0.52230	0.40801	-0.11429
z	-1.03797	0.23723	-0.80074
μ [Debye]			2.09742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04328892	Eh
Dispersion correction	-0.01030381	Eh
Final Single Point Energy	-686.97563311	Eh
CPCM Dielectric	-0.14220273	Eh
Nuclear Repulsion	604.29504814	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.545117	-0.123181	1.844358
H	-2.687348	0.804602	2.057984
H	-1.647905	-0.307605	2.168292
H	0.980284	0.665694	1.630226
H	1.832998	-1.845386	-0.740886
H	-0.247848	-2.796822	-0.145150
O	-3.524222	-0.258618	-2.680359
H	-4.260892	0.284095	-2.379222
O	1.385214	1.475273	1.171131
H	2.212784	1.149410	0.624257
H	-3.171471	0.219475	-3.437948
H	0.680807	1.830617	0.497396
O	2.782209	-1.747055	-0.965207
H	2.814066	-1.763533	-1.925963
O	0.276287	-0.614813	2.200431
H	0.780319	-1.057765	2.892096
O	0.174713	-1.931584	-0.151492
H	-0.498100	-1.303695	-0.512661
O	3.351147	0.714590	-0.171131
H	4.118884	0.655526	0.407513
H	3.170908	-0.215727	-0.473827
O	-1.638727	-0.046441	-0.749434
H	-2.333522	-0.136136	-1.442710
H	-2.095359	-0.082985	0.120388
O	-0.354280	2.269858	-0.467389
H	0.091177	2.485854	-1.294156
H	-0.869566	1.443288	-0.655660
H	0.280952	-1.222472	1.421767

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	0.971563
O1	H2	0.962625
H4	O9	1.014965
H5	O13	0.980301
H6	O17	0.962930
O7	H11	0.962781
O7	H8	0.963278
O9	H10	1.044093
O9	H12	1.037486
O13	H14	0.961425
O15	H28	0.987719
O15	H16	0.963668
O17	H18	0.988618
O19	H21	0.994787
O19	H20	0.963191
O22	H23	0.985605
O22	H24	0.983076
O25	H27	0.992060
O25	H26	0.963654

Solvation input


CPCM Dielectric	-0.14198329Eh
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	-687.04313304	Eh
Nuclear Repulsion	603.86216038	Eh
Electronic Energy	-1290.90529342	Eh
One Electron Energy	-2135.90351755	Eh
Two Electron Energy	844.99822413	Eh
Potential Energy	-1369.67312412	Eh
Kinetic Energy	682.62999108	Eh
Virial Ratio	2.00646491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54015	0.38342	-0.15672
y	-0.52985	0.40371	-0.12614
z	-1.03693	0.24559	-0.79134
μ [Debye]			2.07541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04313304	Eh
Dispersion correction	-0.0102861	Eh
Final Single Point Energy	-686.97564847	Eh
CPCM Dielectric	-0.14198329	Eh
Nuclear Repulsion	603.86216038	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF154_orca
O	-2.545117	-0.123181	1.844358
H	-2.687348	0.804602	2.057984
H	-1.647905	-0.307605	2.168292
H	0.980284	0.665694	1.630226
H	1.832998	-1.845386	-0.740886
H	-0.247848	-2.796822	-0.145150
O	-3.524222	-0.258618	-2.680359
H	-4.260892	0.284095	-2.379222
O	1.385214	1.475273	1.171131
H	2.212784	1.149410	0.624257
H	-3.171471	0.219475	-3.437948
H	0.680807	1.830617	0.497396
O	2.782209	-1.747055	-0.965207
H	2.814066	-1.763533	-1.925963
O	0.276287	-0.614813	2.200431
H	0.780319	-1.057765	2.892096
O	0.174713	-1.931584	-0.151492
H	-0.498100	-1.303695	-0.512661
O	3.351147	0.714590	-0.171131
H	4.118884	0.655526	0.407513
H	3.170908	-0.215727	-0.473827
O	-1.638727	-0.046441	-0.749434
H	-2.333522	-0.136136	-1.442710
H	-2.095359	-0.082985	0.120388
O	-0.354280	2.269858	-0.467389
H	0.091177	2.485854	-1.294156
H	-0.869566	1.443288	-0.655660
H	0.280952	-1.222472	1.421767

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	0.971563
O1	H2	0.962625
H4	O9	1.014965
H5	O13	0.980301
H6	O17	0.962930
O7	H11	0.962781
O7	H8	0.963278
O9	H10	1.044093
O9	H12	1.037486
O13	H14	0.961425
O15	H28	0.987719
O15	H16	0.963668
O17	H18	0.988618
O19	H21	0.994787
O19	H20	0.963191
O22	H23	0.985605
O22	H24	0.983076
O25	H27	0.992060
O25	H26	0.963654

Solvation input


CPCM Dielectric	-0.14198394Eh
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	-687.04311444	Eh
Nuclear Repulsion	603.86216038	Eh
Electronic Energy	-1290.90527482	Eh
One Electron Energy	-2135.90219464	Eh
Two Electron Energy	844.99691982	Eh
Potential Energy	-1369.67162775	Eh
Kinetic Energy	682.62851331	Eh
Virial Ratio	2.00646706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54015	0.38407	-0.15608
y	-0.52985	0.40359	-0.12626
z	-1.03693	0.24563	-0.79130
μ [Debye]			2.07505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04311444	Eh
Dispersion correction	-0.0102861	Eh
Final Single Point Energy	-686.97562986	Eh
CPCM Dielectric	-0.14198394	Eh
Nuclear Repulsion	603.86216038	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF154_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497374
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 )

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