/9H2O/9Agua-solo/water CONF178

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.438428	-0.430972	0.190842
H	2.102485	0.430957	-0.169812
H	3.297025	-0.246818	0.585861
H	-2.435416	0.469944	1.592682
H	-2.199756	-1.891653	-1.031919
H	2.268277	-1.458180	-1.262941
O	1.373128	1.733874	-0.922854
H	0.835645	1.220812	-1.560520
O	-0.343416	2.598744	1.039007
H	0.081984	3.293057	1.554484
H	0.739332	2.046395	-0.242486
H	-0.479382	1.860541	1.662143
O	-1.633386	-1.179369	-0.717478
H	-2.219307	-0.575344	-0.206702
O	-3.079633	0.515580	0.850269
H	-2.909049	1.379614	0.445843
O	1.990333	-1.954392	-2.058844
H	1.344952	-2.583317	-1.720598
O	0.016518	-0.009791	-2.636788
H	-0.642733	-0.356949	-2.008202
H	0.740641	-0.664802	-2.586671
O	0.249472	-1.698165	1.334911
H	-0.373112	-1.656601	0.584928
H	1.065270	-1.279991	0.996854
O	-0.923626	0.382766	2.586237
H	-0.906168	0.294371	3.544849
H	-0.453808	-0.406541	2.221494

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.992900
O1	H3	0.962882
H4	O15	0.984010
H5	O13	0.962807
H6	O17	0.978234
O7	H8	0.979152
O7	H11	0.980952
O9	H12	0.975566
O9	H10	0.963718
O13	H14	0.984399
O15	H16	0.969131
O17	H18	0.962535
O19	H21	0.977704
O19	H20	0.974808
O22	H24	0.977076
O22	H23	0.975609
O25	H26	0.962837
O25	H27	0.988318

Solvation input


CPCM Dielectric	-0.07406083Eh
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	-686.59001279	Eh
Nuclear Repulsion	604.78720204	Eh
Electronic Energy	-1291.37721483	Eh
One Electron Energy	-2151.69504057	Eh
Two Electron Energy	860.31782574	Eh
Potential Energy	-1368.83474644	Eh
Kinetic Energy	682.24473365	Eh
Virial Ratio	2.00636909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26532	-0.22196	-0.48728
y	-0.03417	-0.01215	-0.04632
z	2.55425	0.45866	3.01291
μ [Debye]			7.75861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59001279	Eh
Dispersion correction	-0.01047618	Eh
Final Single Point Energy	-686.52120566	Eh
CPCM Dielectric	-0.07406083	Eh
Nuclear Repulsion	604.78720204	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.436769	-0.430865	0.191799
H	2.102894	0.430925	-0.171641
H	3.295429	-0.248593	0.585974
H	-2.429445	0.471947	1.587188
H	-2.200598	-1.889591	-1.031324
H	2.270091	-1.459004	-1.263624
O	1.372660	1.732488	-0.917528
H	0.835111	1.219383	-1.555599
O	-0.344531	2.605030	1.039004
H	0.094393	3.284826	1.559195
H	0.739194	2.052655	-0.240804
H	-0.477353	1.858292	1.654178
O	-1.631927	-1.179091	-0.718743
H	-2.215982	-0.575269	-0.204728
O	-3.077465	0.506446	0.854020
H	-2.921518	1.367957	0.450835
O	1.988279	-1.955579	-2.058124
H	1.345122	-2.585072	-1.716603
O	0.021081	-0.004433	-2.633909
H	-0.645432	-0.359091	-2.015898
H	0.736762	-0.666490	-2.586524
O	0.246768	-1.690714	1.335383
H	-0.372837	-1.653976	0.582996
H	1.064216	-1.277732	0.995697
O	-0.923026	0.386222	2.583461
H	-0.908633	0.297581	3.541395
H	-0.455319	-0.404489	2.218505

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.993098
O1	H3	0.962234
H4	O15	0.979110
H5	O13	0.962239
H6	O17	0.978384
O7	H8	0.979474
O7	H11	0.980684
O9	H12	0.976575
O9	H10	0.961964
O13	H14	0.984852
O15	H16	0.963887
O17	H18	0.962574
O19	H21	0.976096
O19	H20	0.975684
O22	H24	0.976812
O22	H23	0.975370
O25	H26	0.962134
O25	H27	0.988517

Solvation input


CPCM Dielectric	-0.07380181Eh
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	-686.59022979	Eh
Nuclear Repulsion	605.17090778	Eh
Electronic Energy	-1291.76113757	Eh
One Electron Energy	-2152.44581086	Eh
Two Electron Energy	860.68467329	Eh
Potential Energy	-1368.85970787	Eh
Kinetic Energy	682.26947808	Eh
Virial Ratio	2.00633291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26729	-0.22509	-0.49238
y	-0.06222	-0.01261	-0.07482
z	2.52912	0.45352	2.98264
μ [Debye]			7.68623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59022979	Eh
Dispersion correction	-0.0104855	Eh
Final Single Point Energy	-686.52135727	Eh
CPCM Dielectric	-0.07380181	Eh
Nuclear Repulsion	605.17090778	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.436029	-0.431750	0.190827
H	2.098231	0.431399	-0.167157
H	3.294279	-0.249853	0.585366
H	-2.427700	0.465588	1.584376
H	-2.200691	-1.889764	-1.032619
H	2.269656	-1.460989	-1.264951
O	1.372566	1.729349	-0.914290
H	0.835413	1.216342	-1.553610
O	-0.341501	2.611954	1.039015
H	0.111481	3.277731	1.564831
H	0.739357	2.052892	-0.238997
H	-0.480509	1.860746	1.648227
O	-1.630895	-1.179689	-0.721771
H	-2.214282	-0.577599	-0.203921
O	-3.078084	0.494066	0.855705
H	-2.935136	1.357127	0.455565
O	1.985296	-1.959548	-2.057285
H	1.343120	-2.588024	-1.712089
O	0.022200	-0.000183	-2.635131
H	-0.643393	-0.352858	-2.014623
H	0.736947	-0.661881	-2.582102
O	0.244662	-1.683549	1.335329
H	-0.373458	-1.649030	0.581583
H	1.062771	-1.271971	0.995341
O	-0.920462	0.390843	2.578096
H	-0.909000	0.302608	3.535827
H	-0.452182	-0.400216	2.212958

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.993623
O1	H3	0.961946
H4	O15	0.977124
H5	O13	0.962029
H6	O17	0.978374
O7	H8	0.980020
O7	H11	0.980640
O9	H12	0.977126
O9	H10	0.961735
O13	H14	0.985404
O15	H16	0.961988
O17	H18	0.962566
O19	H21	0.975459
O19	H20	0.975922
O22	H24	0.976878
O22	H23	0.975396
O25	H26	0.961855
O25	H27	0.989134

Solvation input


CPCM Dielectric	-0.07389326Eh
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	-686.59035039	Eh
Nuclear Repulsion	605.42546549	Eh
Electronic Energy	-1292.01581589	Eh
One Electron Energy	-2152.93020913	Eh
Two Electron Energy	860.91439324	Eh
Potential Energy	-1368.87301510	Eh
Kinetic Energy	682.28266470	Eh
Virial Ratio	2.00631364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27028	-0.22762	-0.49791
y	-0.06720	-0.01304	-0.08024
z	2.54121	0.44923	2.99044
μ [Debye]			7.70843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59035039	Eh
Dispersion correction	-0.01049727	Eh
Final Single Point Energy	-686.52141147	Eh
CPCM Dielectric	-0.07389326	Eh
Nuclear Repulsion	605.42546549	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.433991	-0.432665	0.191642
H	2.098529	0.431241	-0.169322
H	3.292071	-0.253527	0.587381
H	-2.424723	0.454989	1.581749
H	-2.198785	-1.891113	-1.035998
H	2.267088	-1.465959	-1.263184
O	1.372359	1.725268	-0.905825
H	0.836561	1.215034	-1.549382
O	-0.336326	2.625809	1.041319
H	0.144627	3.266490	1.575530
H	0.738378	2.052417	-0.232957
H	-0.483814	1.866280	1.639358
O	-1.628983	-1.180269	-0.727041
H	-2.213167	-0.581734	-0.204488
O	-3.081659	0.468947	0.859502
H	-2.966918	1.337073	0.461554
O	1.980427	-1.964819	-2.054315
H	1.339649	-2.593242	-1.706498
O	0.026856	0.010153	-2.631356
H	-0.643150	-0.346379	-2.017188
H	0.734792	-0.658765	-2.580870
O	0.241079	-1.670143	1.335222
H	-0.374805	-1.640537	0.579134
H	1.061226	-1.262929	0.993869
O	-0.914366	0.401068	2.567922
H	-0.908198	0.313774	3.525613
H	-0.447982	-0.392772	2.202958

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.994567
O1	H3	0.961770
H4	O15	0.976422
H5	O13	0.961992
H6	O17	0.978225
O7	H8	0.980604
O7	H11	0.980668
O9	H12	0.977900
O9	H10	0.962896
O13	H14	0.986193
O15	H16	0.961858
O17	H18	0.962543
O19	H21	0.975281
O19	H20	0.976333
O22	H24	0.977234
O22	H23	0.975632
O25	H26	0.961681
O25	H27	0.990401

Solvation input


CPCM Dielectric	-0.07378443Eh
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	-686.59057350	Eh
Nuclear Repulsion	605.85715950	Eh
Electronic Energy	-1292.44773300	Eh
One Electron Energy	-2153.79926629	Eh
Two Electron Energy	861.35153329	Eh
Potential Energy	-1368.87874531	Eh
Kinetic Energy	682.28817181	Eh
Virial Ratio	2.00630584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27915	-0.23260	-0.51175
y	-0.09685	-0.01673	-0.11358
z	2.52465	0.44080	2.96545
μ [Debye]			7.65443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5905735	Eh
Dispersion correction	-0.01051136	Eh
Final Single Point Energy	-686.52147277	Eh
CPCM Dielectric	-0.07378443	Eh
Nuclear Repulsion	605.8571595	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.433634	-0.435047	0.191322
H	2.095375	0.430326	-0.165442
H	3.290713	-0.255901	0.589501
H	-2.423365	0.448181	1.581121
H	-2.194635	-1.894022	-1.040477
H	2.263944	-1.469581	-1.262305
O	1.374532	1.721728	-0.901934
H	0.835918	1.213823	-1.545357
O	-0.328148	2.633651	1.044544
H	0.164353	3.262995	1.580763
H	0.742366	2.054538	-0.229620
H	-0.483570	1.872800	1.638900
O	-1.628339	-1.180510	-0.730704
H	-2.215753	-0.587000	-0.205234
O	-3.087398	0.450496	0.863134
H	-2.993480	1.321897	0.463826
O	1.976555	-1.968791	-2.052817
H	1.335104	-2.596028	-1.704185
O	0.028840	0.015656	-2.629274
H	-0.642267	-0.341074	-2.016591
H	0.735432	-0.655174	-2.580214
O	0.239686	-1.661815	1.334186
H	-0.375150	-1.635175	0.576828
H	1.061791	-1.258100	0.992050
O	-0.910934	0.408921	2.559588
H	-0.906682	0.322738	3.517480
H	-0.443735	-0.385878	2.195102

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.995274
O1	H3	0.961886
H4	O15	0.977983
H5	O13	0.962159
H6	O17	0.978117
O7	H8	0.980849
O7	H11	0.981021
O9	H12	0.977911
O9	H10	0.962373
O13	H14	0.986625
O15	H16	0.963124
O17	H18	0.962512
O19	H21	0.975547
O19	H20	0.976228
O22	H24	0.977701
O22	H23	0.975871
O25	H26	0.961771
O25	H27	0.991378

Solvation input


CPCM Dielectric	-0.07382027Eh
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	-686.59070868	Eh
Nuclear Repulsion	606.03987769	Eh
Electronic Energy	-1292.63058638	Eh
One Electron Energy	-2154.17404789	Eh
Two Electron Energy	861.54346151	Eh
Potential Energy	-1368.87563845	Eh
Kinetic Energy	682.28492977	Eh
Virial Ratio	2.00631082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29174	-0.23368	-0.52542
y	-0.09923	-0.01944	-0.11867
z	2.52210	0.43758	2.95969
μ [Debye]			7.64650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59070868	Eh
Dispersion correction	-0.01051683	Eh
Final Single Point Energy	-686.52151098	Eh
CPCM Dielectric	-0.07382027	Eh
Nuclear Repulsion	606.03987769	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.432929	-0.438352	0.191387
H	2.097066	0.428523	-0.166679
H	3.288008	-0.260735	0.595141
H	-2.424608	0.434208	1.580373
H	-2.186277	-1.900947	-1.048482
H	2.258638	-1.475119	-1.260240
O	1.377885	1.719046	-0.894427
H	0.838721	1.214019	-1.540282
O	-0.314761	2.649041	1.051948
H	0.200786	3.258639	1.589791
H	0.745663	2.053205	-0.222472
H	-0.481758	1.884412	1.638848
O	-1.628838	-1.181409	-0.735634
H	-2.223304	-0.598295	-0.205260
O	-3.100191	0.422551	0.870042
H	-3.032602	1.296258	0.468162
O	1.970420	-1.974047	-2.050533
H	1.326604	-2.598909	-1.702069
O	0.031094	0.023118	-2.624362
H	-0.641773	-0.333860	-2.014170
H	0.736558	-0.649704	-2.578934
O	0.238928	-1.649131	1.331901
H	-0.374518	-1.627049	0.572879
H	1.063828	-1.249995	0.989047
O	-0.909080	0.422341	2.544102
H	-0.905460	0.339218	3.502463
H	-0.439115	-0.373437	2.181422

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996237
O1	H3	0.962146
H4	O15	0.980366
H5	O13	0.962469
H6	O17	0.978040
O7	H8	0.981264
O7	H11	0.981270
O9	H12	0.978262
O9	H10	0.962639
O13	H14	0.987273
O15	H16	0.964075
O17	H18	0.962486
O19	H21	0.975927
O19	H20	0.975970
O22	H24	0.978427
O22	H23	0.976175
O25	H26	0.961966
O25	H27	0.992807

Solvation input


CPCM Dielectric	-0.07394040Eh
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	-686.59087749	Eh
Nuclear Repulsion	606.19431154	Eh
Electronic Energy	-1292.78518903	Eh
One Electron Energy	-2154.48991974	Eh
Two Electron Energy	861.70473071	Eh
Potential Energy	-1368.86887124	Eh
Kinetic Energy	682.27799376	Eh
Virial Ratio	2.00632130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29159	-0.23252	-0.52411
y	-0.12143	-0.02517	-0.14660
z	2.50598	0.43408	2.94006
μ [Debye]			7.59998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59087749	Eh
Dispersion correction	-0.01052206	Eh
Final Single Point Energy	-686.52154446	Eh
CPCM Dielectric	-0.0739404	Eh
Nuclear Repulsion	606.19431154	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.434334	-0.439420	0.190629
H	2.097744	0.427895	-0.165266
H	3.288252	-0.261028	0.596621
H	-2.430021	0.430734	1.582288
H	-2.184583	-1.903899	-1.049594
H	2.258667	-1.475305	-1.260513
O	1.380231	1.720114	-0.894969
H	0.838700	1.215505	-1.538838
O	-0.310750	2.649730	1.053998
H	0.202569	3.261461	1.589174
H	0.749540	2.055910	-0.222265
H	-0.478225	1.886202	1.641832
O	-1.630601	-1.182619	-0.734638
H	-2.227255	-0.601202	-0.205553
O	-3.104484	0.422422	0.871228
H	-3.030109	1.293716	0.468629
O	1.970234	-1.973054	-2.051497
H	1.324951	-2.597160	-1.704333
O	0.030202	0.021936	-2.622370
H	-0.643072	-0.335739	-2.013166
H	0.736134	-0.650643	-2.579688
O	0.240968	-1.649149	1.331068
H	-0.373056	-1.627368	0.572644
H	1.065634	-1.249542	0.988091
O	-0.913302	0.423483	2.541108
H	-0.906374	0.342191	3.499682
H	-0.441485	-0.371579	2.179664

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996087
O1	H3	0.962200
H4	O15	0.980090
H5	O13	0.962465
H6	O17	0.978061
O7	H8	0.981047
O7	H11	0.981357
O9	H12	0.978045
O9	H10	0.961314
O13	H14	0.986901
O15	H16	0.962689
O17	H18	0.962508
O19	H21	0.975973
O19	H20	0.975889
O22	H24	0.978465
O22	H23	0.976067
O25	H26	0.962040
O25	H27	0.992661

Solvation input


CPCM Dielectric	-0.07395477Eh
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	-686.59089516	Eh
Nuclear Repulsion	606.08354295	Eh
Electronic Energy	-1292.67443811	Eh
One Electron Energy	-2154.26223510	Eh
Two Electron Energy	861.58779699	Eh
Potential Energy	-1368.87122897	Eh
Kinetic Energy	682.28033381	Eh
Virial Ratio	2.00631787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28771	-0.23068	-0.51839
y	-0.12214	-0.02585	-0.14799
z	2.50565	0.43537	2.94102
μ [Debye]			7.60002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59089516	Eh
Dispersion correction	-0.01051695	Eh
Final Single Point Energy	-686.52159249	Eh
CPCM Dielectric	-0.07395477	Eh
Nuclear Repulsion	606.08354295	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.436451	-0.442578	0.189505
H	2.098687	0.426445	-0.161499
H	3.288169	-0.264201	0.600101
H	-2.436518	0.423212	1.583975
H	-2.181648	-1.911840	-1.054106
H	2.257308	-1.477200	-1.261581
O	1.385329	1.720549	-0.891259
H	0.840726	1.217812	-1.533889
O	-0.299167	2.661666	1.060712
H	0.231821	3.259499	1.595165
H	0.756380	2.060782	-0.218839
H	-0.473061	1.893904	1.642013
O	-1.633284	-1.187405	-0.736921
H	-2.232763	-0.610327	-0.207079
O	-3.114816	0.404034	0.876780
H	-3.055716	1.276051	0.473613
O	1.966855	-1.974267	-2.052294
H	1.319960	-2.596674	-1.704971
O	0.030108	0.023676	-2.617628
H	-0.645029	-0.334507	-2.010843
H	0.735227	-0.649678	-2.577904
O	0.243301	-1.641667	1.328923
H	-0.370037	-1.623926	0.569961
H	1.069018	-1.244021	0.985195
O	-0.918069	0.432843	2.528815
H	-0.909978	0.354103	3.487668
H	-0.444382	-0.362722	2.170272

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996238
O1	H3	0.962201
H4	O15	0.980092
H5	O13	0.962349
H6	O17	0.978093
O7	H8	0.980974
O7	H11	0.981572
O9	H12	0.978575
O9	H10	0.961765
O13	H14	0.986472
O15	H16	0.962523
O17	H18	0.962547
O19	H21	0.975795
O19	H20	0.975855
O22	H24	0.978816
O22	H23	0.975972
O25	H26	0.962115
O25	H27	0.992903

Solvation input


CPCM Dielectric	-0.07415967Eh
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	-686.59090109	Eh
Nuclear Repulsion	605.94484932	Eh
Electronic Energy	-1292.53575041	Eh
One Electron Energy	-2153.98576969	Eh
Two Electron Energy	861.45001928	Eh
Potential Energy	-1368.87157716	Eh
Kinetic Energy	682.28067607	Eh
Virial Ratio	2.00631738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28737	-0.22508	-0.51246
y	-0.13067	-0.03019	-0.16087
z	2.50040	0.43699	2.93739
μ [Debye]			7.59005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59090109	Eh
Dispersion correction	-0.010511	Eh
Final Single Point Energy	-686.52157795	Eh
CPCM Dielectric	-0.07415967	Eh
Nuclear Repulsion	605.94484932	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.439128	-0.443644	0.188450
H	2.106736	0.425537	-0.165866
H	3.288697	-0.267248	0.604135
H	-2.441372	0.419729	1.580675
H	-2.180800	-1.919766	-1.056523
H	2.259242	-1.478053	-1.263734
O	1.388647	1.723215	-0.889418
H	0.842807	1.219004	-1.529483
O	-0.289335	2.669796	1.065484
H	0.253411	3.257227	1.600682
H	0.761696	2.063098	-0.215622
H	-0.471121	1.899714	1.642247
O	-1.637871	-1.192058	-0.738187
H	-2.239762	-0.622117	-0.203807
O	-3.124613	0.395325	0.879272
H	-3.072662	1.267062	0.474177
O	1.966245	-1.973126	-2.054792
H	1.318319	-2.594534	-1.707652
O	0.027509	0.023585	-2.614973
H	-0.646616	-0.334878	-2.007377
H	0.733808	-0.647773	-2.573483
O	0.244200	-1.637610	1.327890
H	-0.368258	-1.623911	0.568485
H	1.069815	-1.240378	0.983199
O	-0.925540	0.437451	2.522558
H	-0.913455	0.361493	3.481488
H	-0.443966	-0.353595	2.166002

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.995741
O1	H3	0.962121
H4	O15	0.979479
H5	O13	0.962117
H6	O17	0.978119
O7	H8	0.980741
O7	H11	0.981116
O9	H12	0.979147
O9	H10	0.962333
O13	H14	0.986239
O15	H16	0.962666
O17	H18	0.962529
O19	H21	0.975347
O19	H20	0.975763
O22	H24	0.978900
O22	H23	0.975699
O25	H26	0.962010
O25	H27	0.992371

Solvation input


CPCM Dielectric	-0.07444633Eh
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	-686.59083912	Eh
Nuclear Repulsion	605.57889981	Eh
Electronic Energy	-1292.16973893	Eh
One Electron Energy	-2153.24094036	Eh
Two Electron Energy	861.07120142	Eh
Potential Energy	-1368.87314207	Eh
Kinetic Energy	682.28230295	Eh
Virial Ratio	2.00631489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26654	-0.22154	-0.48808
y	-0.14588	-0.03241	-0.17829
z	2.50123	0.43970	2.94093
μ [Debye]			7.59102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59083912	Eh
Dispersion correction	-0.01049818	Eh
Final Single Point Energy	-686.52159274	Eh
CPCM Dielectric	-0.07444633	Eh
Nuclear Repulsion	605.57889981	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF178_orca
O	2.439128	-0.443644	0.188450
H	2.106736	0.425537	-0.165866
H	3.288697	-0.267248	0.604135
H	-2.441372	0.419729	1.580675
H	-2.180800	-1.919766	-1.056523
H	2.259242	-1.478053	-1.263734
O	1.388647	1.723215	-0.889418
H	0.842807	1.219004	-1.529483
O	-0.289335	2.669796	1.065484
H	0.253411	3.257227	1.600682
H	0.761696	2.063098	-0.215622
H	-0.471121	1.899714	1.642247
O	-1.637871	-1.192058	-0.738187
H	-2.239762	-0.622117	-0.203807
O	-3.124613	0.395325	0.879272
H	-3.072662	1.267062	0.474177
O	1.966245	-1.973126	-2.054792
H	1.318319	-2.594534	-1.707652
O	0.027509	0.023585	-2.614973
H	-0.646616	-0.334878	-2.007377
H	0.733808	-0.647773	-2.573483
O	0.244200	-1.637610	1.327890
H	-0.368258	-1.623911	0.568485
H	1.069815	-1.240378	0.983199
O	-0.925540	0.437451	2.522558
H	-0.913455	0.361493	3.481488
H	-0.443966	-0.353595	2.166002

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.995741
O1	H3	0.962121
H4	O15	0.979479
H5	O13	0.962117
H6	O17	0.978119
O7	H8	0.980741
O7	H11	0.981116
O9	H12	0.979147
O9	H10	0.962333
O13	H14	0.986239
O15	H16	0.962666
O17	H18	0.962529
O19	H21	0.975347
O19	H20	0.975763
O22	H24	0.978900
O22	H23	0.975699
O25	H26	0.962010
O25	H27	0.992371

Solvation input


CPCM Dielectric	-0.07444717Eh
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	-686.59083932	Eh
Nuclear Repulsion	605.57889981	Eh
Electronic Energy	-1292.16973913	Eh
One Electron Energy	-2153.24086613	Eh
Two Electron Energy	861.07112700	Eh
Potential Energy	-1368.87302619	Eh
Kinetic Energy	682.28218687	Eh
Virial Ratio	2.00631506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26654	-0.22151	-0.48805
y	-0.14588	-0.03258	-0.17846
z	2.50123	0.43968	2.94091
μ [Debye]			7.59099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59083932	Eh
Dispersion correction	-0.01049818	Eh
Final Single Point Energy	-686.52159294	Eh
CPCM Dielectric	-0.07444717	Eh
Nuclear Repulsion	605.57889981	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF178_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497174
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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