/9H2O/9Agua-solo/water CONF206

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.980697	1.139246	1.652463
H	1.374411	0.253336	1.807845
H	0.017846	1.000997	1.715183
H	-2.263651	0.813039	2.506895
H	-1.818679	-0.776571	0.438955
H	3.297892	-1.048382	-0.901027
O	1.990120	-1.413744	1.977804
H	1.634137	-1.800945	2.776529
O	-2.717871	2.392443	-0.241519
H	-2.194409	1.951823	-0.945109
H	1.505413	-1.841863	1.245119
H	-3.619055	2.081924	-0.369812
O	-1.723367	-1.272498	-0.390904
H	-1.551026	-0.571262	-1.051710
O	-1.775561	0.712153	1.685231
H	-2.153378	1.378577	1.066609
O	2.625338	-1.093151	-1.585315
H	1.928778	-1.644797	-1.180211
O	-1.136018	0.942445	-1.924546
H	-1.133639	0.972520	-2.887174
H	-0.193121	1.097978	-1.641759
O	0.664757	-2.428272	-0.187214
H	-0.240453	-2.034113	-0.261517
H	0.556380	-3.375532	-0.319436
O	1.332532	1.327211	-1.055164
H	1.220029	1.284746	-0.076311
H	1.805508	0.504612	-1.289438

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	H3	0.974745
O1	H2	0.981830
H4	O15	0.961011
H5	O13	0.971439
H6	O17	0.960512
O7	H11	0.977269
O7	H8	0.956353
O9	H12	0.961776
O9	H10	0.981426
O13	H14	0.978825
O15	H16	0.984662
O17	H18	0.976534
O19	H20	0.963101
O19	H21	0.996601
O22	H24	0.962564
O22	H23	0.990095
O25	H26	0.986212
O25	H27	0.977374

Solvation input


CPCM Dielectric	-0.07452209Eh
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	-686.59162928	Eh
Nuclear Repulsion	604.44123511	Eh
Electronic Energy	-1291.03286439	Eh
One Electron Energy	-2151.49869800	Eh
Two Electron Energy	860.46583360	Eh
Potential Energy	-1368.89753301	Eh
Kinetic Energy	682.30590373	Eh
Virial Ratio	2.00628124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92131	-0.30558	-2.22689
y	-1.96901	-0.23159	-2.20061
z	0.64255	-0.08377	0.55878
μ [Debye]			8.08354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59162928	Eh
Dispersion correction	-0.01042337	Eh
Final Single Point Energy	-686.52280201	Eh
CPCM Dielectric	-0.07452209	Eh
Nuclear Repulsion	604.44123511	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.983508	1.133420	1.645834
H	1.360438	0.245130	1.817198
H	0.018008	1.009243	1.714968
H	-2.265619	0.803837	2.506765
H	-1.818359	-0.772856	0.440022
H	3.303258	-1.052207	-0.915205
O	1.996780	-1.417430	1.979465
H	1.621009	-1.790965	2.781352
O	-2.713328	2.390791	-0.238670
H	-2.190191	1.952170	-0.942931
H	1.510693	-1.846887	1.246304
H	-3.614974	2.084725	-0.376912
O	-1.719968	-1.273397	-0.387006
H	-1.552124	-0.573369	-1.050124
O	-1.772248	0.711300	1.686106
H	-2.156630	1.373095	1.066378
O	2.619708	-1.091014	-1.591897
H	1.917382	-1.632125	-1.178489
O	-1.133606	0.939842	-1.924783
H	-1.136902	0.973656	-2.886652
H	-0.191473	1.102869	-1.644071
O	0.667982	-2.432143	-0.186351
H	-0.235563	-2.030559	-0.266524
H	0.553938	-3.379922	-0.307643
O	1.330105	1.328285	-1.057372
H	1.220696	1.288471	-0.079258
H	1.811256	0.508219	-1.286239

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	H3	0.975905
O1	H2	0.980052
H4	O15	0.962008
H5	O13	0.971698
H6	O17	0.962631
O7	H11	0.978897
O7	H8	0.961122
O9	H12	0.962160
O9	H10	0.980839
O13	H14	0.978742
O15	H16	0.984777
O17	H18	0.978248
O19	H20	0.962469
O19	H21	0.996490
O22	H24	0.962290
O22	H23	0.992014
O25	H26	0.985019
O25	H27	0.977954

Solvation input


CPCM Dielectric	-0.07455214Eh
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	-686.59182586	Eh
Nuclear Repulsion	604.52037454	Eh
Electronic Energy	-1291.11220040	Eh
One Electron Energy	-2151.68702903	Eh
Two Electron Energy	860.57482863	Eh
Potential Energy	-1368.88535633	Eh
Kinetic Energy	682.29353047	Eh
Virial Ratio	2.00629977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96689	-0.30842	-2.27531
y	-1.92840	-0.22875	-2.15715
z	0.65614	-0.08152	0.57462
μ [Debye]			8.10213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59182586	Eh
Dispersion correction	-0.01042438	Eh
Final Single Point Energy	-686.52292766	Eh
CPCM Dielectric	-0.07455214	Eh
Nuclear Repulsion	604.52037454	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.981839	1.130923	1.643914
H	1.361995	0.244018	1.807596
H	0.017073	0.999928	1.715985
H	-2.270732	0.792870	2.504415
H	-1.814897	-0.769818	0.440438
H	3.308925	-1.054849	-0.937209
O	1.997140	-1.420917	1.987037
H	1.599749	-1.782917	2.787051
O	-2.709101	2.388974	-0.234852
H	-2.184781	1.952900	-0.939421
H	1.515168	-1.851691	1.250410
H	-3.610569	2.086304	-0.383750
O	-1.715179	-1.274067	-0.384674
H	-1.548233	-0.575148	-1.049058
O	-1.772081	0.707559	1.685558
H	-2.153628	1.372794	1.067471
O	2.607232	-1.084488	-1.597691
H	1.911266	-1.628365	-1.174905
O	-1.130870	0.939826	-1.925136
H	-1.140214	0.976628	-2.886504
H	-0.187246	1.099735	-1.646821
O	0.671153	-2.432512	-0.185072
H	-0.232548	-2.026984	-0.258229
H	0.552495	-3.381211	-0.294766
O	1.327740	1.334381	-1.058105
H	1.220073	1.291136	-0.080332
H	1.810527	0.514815	-1.287347

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	H3	0.976282
O1	H2	0.978729
H4	O15	0.962527
H5	O13	0.972122
H6	O17	0.964100
O7	H11	0.980042
O7	H8	0.963839
O9	H12	0.962509
O9	H10	0.980556
O13	H14	0.978655
O15	H16	0.984961
O17	H18	0.979244
O19	H20	0.962118
O19	H21	0.996723
O22	H24	0.962363
O22	H23	0.993217
O25	H26	0.984633
O25	H27	0.978429

Solvation input


CPCM Dielectric	-0.07465300Eh
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	-686.59198921	Eh
Nuclear Repulsion	604.72218225	Eh
Electronic Energy	-1291.31417146	Eh
One Electron Energy	-2152.09841942	Eh
Two Electron Energy	860.78424796	Eh
Potential Energy	-1368.87523336	Eh
Kinetic Energy	682.28324415	Eh
Virial Ratio	2.00631519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96547	-0.31000	-2.27548
y	-1.93042	-0.22578	-2.15620
z	0.64347	-0.08028	0.56319
μ [Debye]			8.09561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59198921	Eh
Dispersion correction	-0.01043197	Eh
Final Single Point Energy	-686.52300001	Eh
CPCM Dielectric	-0.074653	Eh
Nuclear Repulsion	604.72218225	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.980488	1.128210	1.640021
H	1.361198	0.241928	1.804408
H	0.015889	0.995142	1.714069
H	-2.276135	0.777277	2.501146
H	-1.806732	-0.765671	0.443108
H	3.310711	-1.056659	-0.963449
O	1.994949	-1.425772	1.997099
H	1.577148	-1.775757	2.792628
O	-2.701973	2.387412	-0.231404
H	-2.177493	1.951761	-0.936188
H	1.515324	-1.854806	1.257520
H	-3.603760	2.089317	-0.388487
O	-1.707269	-1.274337	-0.379879
H	-1.541727	-0.577645	-1.046935
O	-1.771243	0.702624	1.684936
H	-2.155112	1.368079	1.067856
O	2.591713	-1.078507	-1.605888
H	1.904078	-1.625805	-1.172527
O	-1.126815	0.938189	-1.925721
H	-1.141507	0.980097	-2.886730
H	-0.183863	1.107444	-1.648205
O	0.675077	-2.431311	-0.180761
H	-0.228608	-2.024373	-0.254706
H	0.554293	-3.381125	-0.278810
O	1.327973	1.340391	-1.061304
H	1.218024	1.294078	-0.083784
H	1.806657	0.518029	-1.290819

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	H3	0.976546
O1	H2	0.978498
H4	O15	0.962646
H5	O13	0.972595
H6	O17	0.964450
O7	H11	0.980351
O7	H8	0.964320
O9	H12	0.962681
O9	H10	0.980608
O13	H14	0.978646
O15	H16	0.985380
O17	H18	0.979887
O19	H20	0.962035
O19	H21	0.997407
O22	H24	0.962470
O22	H23	0.993838
O25	H26	0.984774
O25	H27	0.978823

Solvation input


CPCM Dielectric	-0.07475583Eh
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	-686.59217699	Eh
Nuclear Repulsion	605.07693574	Eh
Electronic Energy	-1291.66911273	Eh
One Electron Energy	-2152.81361620	Eh
Two Electron Energy	861.14450347	Eh
Potential Energy	-1368.87148037	Eh
Kinetic Energy	682.27930339	Eh
Virial Ratio	2.00632127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97886	-0.31182	-2.29068
y	-1.92482	-0.22345	-2.14827
z	0.62918	-0.07775	0.55143
μ [Debye]			8.10445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59217699	Eh
Dispersion correction	-0.01044328	Eh
Final Single Point Energy	-686.5230551	Eh
CPCM Dielectric	-0.07475583	Eh
Nuclear Repulsion	605.07693574	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.976428	1.124799	1.633563
H	1.359459	0.240232	1.803566
H	0.012310	0.988960	1.709452
H	-2.286559	0.749591	2.493772
H	-1.791499	-0.759199	0.447671
H	3.305373	-1.057824	-1.007156
O	1.986333	-1.431536	2.015901
H	1.541638	-1.767081	2.801707
O	-2.689867	2.385299	-0.225932
H	-2.164160	1.950694	-0.931047
H	1.515135	-1.858517	1.269727
H	-3.591900	2.093283	-0.392599
O	-1.691702	-1.273505	-0.372717
H	-1.528327	-0.580213	-1.043841
O	-1.772323	0.690962	1.682216
H	-2.154321	1.361764	1.068737
O	2.564083	-1.070077	-1.623157
H	1.888910	-1.621416	-1.174132
O	-1.120540	0.938938	-1.926341
H	-1.142938	0.988130	-2.886916
H	-0.175937	1.108566	-1.651611
O	0.682791	-2.428739	-0.170876
H	-0.221817	-2.021928	-0.243195
H	0.560335	-3.379832	-0.253457
O	1.329399	1.350195	-1.066835
H	1.216328	1.299730	-0.089434
H	1.802912	0.524148	-1.297824

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	H3	0.976594
O1	H2	0.978812
H4	O15	0.962548
H5	O13	0.973399
H6	O17	0.963908
O7	H11	0.980365
O7	H8	0.963242
O9	H12	0.962660
O9	H10	0.981038
O13	H14	0.978648
O15	H16	0.986030
O17	H18	0.980539
O19	H20	0.962095
O19	H21	0.998261
O22	H24	0.962493
O22	H23	0.994505
O25	H26	0.985213
O25	H27	0.979757

Solvation input


CPCM Dielectric	-0.07485978Eh
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	-686.59248141	Eh
Nuclear Repulsion	605.76184939	Eh
Electronic Energy	-1292.35433079	Eh
One Electron Energy	-2154.18542812	Eh
Two Electron Energy	861.83109733	Eh
Potential Energy	-1368.87369634	Eh
Kinetic Energy	682.28121493	Eh
Virial Ratio	2.00631890

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98457	-0.31455	-2.29911
y	-1.92573	-0.22167	-2.14741
z	0.60910	-0.07303	0.53607
μ [Debye]			8.11174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59248141	Eh
Dispersion correction	-0.01046531	Eh
Final Single Point Energy	-686.52312087	Eh
CPCM Dielectric	-0.07485978	Eh
Nuclear Repulsion	605.76184939	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.974197	1.125035	1.632287
H	1.359679	0.241525	1.804334
H	0.010545	0.987811	1.707071
H	-2.289978	0.741010	2.490454
H	-1.785354	-0.757720	0.449691
H	3.295621	-1.055897	-1.019659
O	1.979581	-1.431111	2.024110
H	1.533009	-1.765687	2.806489
O	-2.684807	2.385157	-0.225769
H	-2.160404	1.948780	-0.931203
H	1.511535	-1.856601	1.275505
H	-3.587549	2.094656	-0.388737
O	-1.684810	-1.272764	-0.370478
H	-1.521596	-0.580672	-1.042721
O	-1.774547	0.684978	1.680179
H	-2.155173	1.357649	1.067710
O	2.554561	-1.070495	-1.632163
H	1.882155	-1.621855	-1.180246
O	-1.118406	0.939804	-1.926212
H	-1.139696	0.990968	-2.886669
H	-0.175094	1.116908	-1.650532
O	0.686734	-2.427973	-0.164137
H	-0.218414	-2.022650	-0.238814
H	0.566174	-3.378646	-0.248602
O	1.331886	1.351021	-1.068387
H	1.219107	1.298889	-0.090860
H	1.800269	0.522781	-1.303015

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	H3	0.976242
O1	H2	0.979176
H4	O15	0.961953
H5	O13	0.973682
H6	O17	0.961532
O7	H11	0.980060
O7	H8	0.960981
O9	H12	0.962233
O9	H10	0.981356
O13	H14	0.978540
O15	H16	0.986144
O17	H18	0.979978
O19	H20	0.962054
O19	H21	0.998600
O22	H24	0.962002
O22	H23	0.994563
O25	H26	0.985391
O25	H27	0.980007

Solvation input


CPCM Dielectric	-0.07478354Eh
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	-686.59258706	Eh
Nuclear Repulsion	606.05090087	Eh
Electronic Energy	-1292.64348793	Eh
One Electron Energy	-2154.75133277	Eh
Two Electron Energy	862.10784484	Eh
Potential Energy	-1368.88838125	Eh
Kinetic Energy	682.29579419	Eh
Virial Ratio	2.00629755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98430	-0.31462	-2.29892
y	-1.91947	-0.22260	-2.14206
z	0.60041	-0.07240	0.52801
μ [Debye]			8.09883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59258706	Eh
Dispersion correction	-0.01047427	Eh
Final Single Point Energy	-686.5231463	Eh
CPCM Dielectric	-0.07478354	Eh
Nuclear Repulsion	606.05090087	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.971689	1.123382	1.629073
H	1.358076	0.241017	1.806896
H	0.008356	0.986727	1.703901
H	-2.299225	0.718639	2.483322
H	-1.773312	-0.753904	0.452985
H	3.286158	-1.058713	-1.061017
O	1.969885	-1.433398	2.042122
H	1.502501	-1.753793	2.818476
O	-2.674761	2.383716	-0.222768
H	-2.149565	1.948459	-0.929071
H	1.508644	-1.854575	1.286810
H	-3.578539	2.097443	-0.386372
O	-1.670033	-1.271348	-0.366127
H	-1.508636	-0.581637	-1.041002
O	-1.777607	0.672760	1.676672
H	-2.157081	1.348439	1.066500
O	2.528300	-1.067005	-1.653078
H	1.868373	-1.621962	-1.187362
O	-1.114264	0.943667	-1.925715
H	-1.135999	0.998936	-2.885912
H	-0.170676	1.122068	-1.650800
O	0.695509	-2.427324	-0.150370
H	-0.210142	-2.022581	-0.229037
H	0.576122	-3.377972	-0.233246
O	1.335159	1.355814	-1.070886
H	1.220991	1.301226	-0.093661
H	1.798342	0.525263	-1.309566

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	H3	0.975851
O1	H2	0.979533
H4	O15	0.961704
H5	O13	0.974351
H6	O17	0.961745
O7	H11	0.980117
O7	H8	0.961159
O9	H12	0.962046
O9	H10	0.981908
O13	H14	0.978369
O15	H16	0.986333
O17	H18	0.979986
O19	H20	0.962032
O19	H21	0.998881
O22	H24	0.961693
O22	H23	0.995093
O25	H26	0.985385
O25	H27	0.980470

Solvation input


CPCM Dielectric	-0.07486791Eh
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	-686.59281271	Eh
Nuclear Repulsion	606.56305360	Eh
Electronic Energy	-1293.15586631	Eh
One Electron Energy	-2155.77685992	Eh
Two Electron Energy	862.62099361	Eh
Potential Energy	-1368.89019085	Eh
Kinetic Energy	682.29737815	Eh
Virial Ratio	2.00629555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98382	-0.31507	-2.29889
y	-1.91230	-0.22578	-2.13809
z	0.57765	-0.07133	0.50632
μ [Debye]			8.08302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59281271	Eh
Dispersion correction	-0.01048986	Eh
Final Single Point Energy	-686.52317929	Eh
CPCM Dielectric	-0.07486791	Eh
Nuclear Repulsion	606.5630536	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.969879	1.122309	1.627280
H	1.357500	0.242069	1.812303
H	0.007124	0.984354	1.702670
H	-2.312934	0.693200	2.474220
H	-1.763634	-0.750594	0.453568
H	3.279214	-1.063024	-1.111363
O	1.959504	-1.433338	2.062592
H	1.467616	-1.737307	2.832354
O	-2.665262	2.381701	-0.219574
H	-2.142172	1.946045	-0.927709
H	1.509800	-1.854074	1.299102
H	-3.571567	2.102977	-0.383112
O	-1.654908	-1.271289	-0.363691
H	-1.494917	-0.584107	-1.041103
O	-1.781129	0.660497	1.672839
H	-2.155007	1.342897	1.066352
O	2.500763	-1.066297	-1.679020
H	1.853795	-1.620672	-1.193031
O	-1.109251	0.948636	-1.924753
H	-1.130428	1.009975	-2.884738
H	-0.166243	1.130588	-1.649587
O	0.705873	-2.427376	-0.135037
H	-0.200216	-2.022557	-0.217102
H	0.587445	-3.378504	-0.217201
O	1.340279	1.360223	-1.071735
H	1.225224	1.301318	-0.095164
H	1.790848	0.523952	-1.317315

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	H3	0.975506
O1	H2	0.979442
H4	O15	0.962340
H5	O13	0.975119
H6	O17	0.963448
O7	H11	0.980902
O7	H8	0.962748
O9	H12	0.962196
O9	H10	0.982280
O13	H14	0.978112
O15	H16	0.986550
O17	H18	0.980859
O19	H20	0.962176
O19	H21	0.999043
O22	H24	0.961988
O22	H23	0.995796
O25	H26	0.985088
O25	H27	0.981158

Solvation input


CPCM Dielectric	-0.07504067Eh
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	-686.59299516	Eh
Nuclear Repulsion	606.89940112	Eh
Electronic Energy	-1293.49239628	Eh
One Electron Energy	-2156.46035608	Eh
Two Electron Energy	862.96795980	Eh
Potential Energy	-1368.88286247	Eh
Kinetic Energy	682.28986730	Eh
Virial Ratio	2.00630689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98938	-0.31628	-2.30566
y	-1.90078	-0.22910	-2.12988
z	0.55381	-0.07135	0.48246
μ [Debye]			8.07204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59299516	Eh
Dispersion correction	-0.01049995	Eh
Final Single Point Energy	-686.52319137	Eh
CPCM Dielectric	-0.07504067	Eh
Nuclear Repulsion	606.89940112	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.972461	1.124008	1.630455
H	1.357980	0.242597	1.812784
H	0.009349	0.987342	1.705686
H	-2.308101	0.705930	2.478092
H	-1.771143	-0.753785	0.450459
H	3.283169	-1.063507	-1.090541
O	1.964626	-1.430743	2.052500
H	1.487026	-1.741588	2.827053
O	-2.671905	2.382875	-0.220510
H	-2.147716	1.948673	-0.928344
H	1.508419	-1.853524	1.294401
H	-3.577440	2.101416	-0.384733
O	-1.663125	-1.272410	-0.367677
H	-1.502356	-0.583405	-1.043086
O	-1.779606	0.667261	1.674996
H	-2.156141	1.345908	1.066441
O	2.514835	-1.070152	-1.670004
H	1.861340	-1.622153	-1.191631
O	-1.112360	0.948883	-1.924759
H	-1.132233	1.007171	-2.884961
H	-0.168441	1.122718	-1.649565
O	0.702078	-2.427918	-0.142218
H	-0.203637	-2.022906	-0.223090
H	0.583412	-3.379173	-0.226859
O	1.338740	1.356387	-1.069289
H	1.223891	1.299957	-0.092715
H	1.794865	0.523011	-1.311774

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	H3	0.975665
O1	H2	0.979160
H4	O15	0.962167
H5	O13	0.974672
H6	O17	0.962371
O7	H11	0.980603
O7	H8	0.961592
O9	H12	0.962383
O9	H10	0.982005
O13	H14	0.978137
O15	H16	0.986245
O17	H18	0.980103
O19	H20	0.962175
O19	H21	0.998466
O22	H24	0.962357
O22	H23	0.995437
O25	H26	0.984922
O25	H27	0.980492

Solvation input


CPCM Dielectric	-0.07500803Eh
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	-686.59285888	Eh
Nuclear Repulsion	606.54532362	Eh
Electronic Energy	-1293.13818251	Eh
One Electron Energy	-2155.74439510	Eh
Two Electron Energy	862.60621259	Eh
Potential Energy	-1368.88649001	Eh
Kinetic Energy	682.29363113	Eh
Virial Ratio	2.00630114

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98871	-0.31485	-2.30356
y	-1.90752	-0.22903	-2.13655
z	0.56653	-0.07213	0.49439
μ [Debye]			8.08422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59285888	Eh
Dispersion correction	-0.01048754	Eh
Final Single Point Energy	-686.52320159	Eh
CPCM Dielectric	-0.07500803	Eh
Nuclear Repulsion	606.54532362	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF206_orca
O	0.972461	1.124008	1.630455
H	1.357980	0.242597	1.812784
H	0.009349	0.987342	1.705686
H	-2.308101	0.705930	2.478092
H	-1.771143	-0.753785	0.450459
H	3.283169	-1.063507	-1.090541
O	1.964626	-1.430743	2.052500
H	1.487026	-1.741588	2.827053
O	-2.671905	2.382875	-0.220510
H	-2.147716	1.948673	-0.928344
H	1.508419	-1.853524	1.294401
H	-3.577440	2.101416	-0.384733
O	-1.663125	-1.272410	-0.367677
H	-1.502356	-0.583405	-1.043086
O	-1.779606	0.667261	1.674996
H	-2.156141	1.345908	1.066441
O	2.514835	-1.070152	-1.670004
H	1.861340	-1.622153	-1.191631
O	-1.112360	0.948883	-1.924759
H	-1.132233	1.007171	-2.884961
H	-0.168441	1.122718	-1.649565
O	0.702078	-2.427918	-0.142218
H	-0.203637	-2.022906	-0.223090
H	0.583412	-3.379173	-0.226859
O	1.338740	1.356387	-1.069289
H	1.223891	1.299957	-0.092715
H	1.794865	0.523011	-1.311774

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	H3	0.975665
O1	H2	0.979160
H4	O15	0.962167
H5	O13	0.974672
H6	O17	0.962371
O7	H11	0.980603
O7	H8	0.961592
O9	H12	0.962383
O9	H10	0.982005
O13	H14	0.978137
O15	H16	0.986245
O17	H18	0.980103
O19	H20	0.962175
O19	H21	0.998466
O22	H24	0.962357
O22	H23	0.995437
O25	H26	0.984922
O25	H27	0.980492

Solvation input


CPCM Dielectric	-0.07500760Eh
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	-686.59284503	Eh
Nuclear Repulsion	606.54532362	Eh
Electronic Energy	-1293.13816866	Eh
One Electron Energy	-2155.74348223	Eh
Two Electron Energy	862.60531357	Eh
Potential Energy	-1368.88538110	Eh
Kinetic Energy	682.29253607	Eh
Virial Ratio	2.00630273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98871	-0.31482	-2.30354
y	-1.90752	-0.22904	-2.13656
z	0.56653	-0.07197	0.49456
μ [Debye]			8.08426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59284503	Eh
Dispersion correction	-0.01048754	Eh
Final Single Point Energy	-686.52318774	Eh
CPCM Dielectric	-0.0750076	Eh
Nuclear Repulsion	606.54532362	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF206_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497202
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