/9H2O/9Agua-solo/water CONF5

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.133689	0.485585	-0.729276
H	1.578284	1.149382	-1.173621
H	1.747918	-0.373448	-0.978918
H	-0.506090	2.202847	-0.090446
H	-3.291225	0.113782	0.498937
H	0.180488	-2.010145	-0.580375
O	1.530693	0.962024	1.762000
H	2.196722	1.548927	2.120482
O	-0.797825	-2.245961	0.664051
H	-0.339695	-2.016671	1.495946
H	1.817075	0.745839	0.827678
H	-1.474415	-1.557200	0.544472
O	-2.405128	-0.054363	0.179017
H	-1.849006	0.717694	0.473008
O	-0.852806	1.980009	0.790564
H	-0.087968	1.643905	1.288813
O	0.740700	-1.792362	-1.382586
H	1.023678	-2.629685	-1.749234
O	0.162353	2.104360	-1.784726
H	-0.382506	1.313540	-2.061485
H	0.097976	2.741377	-2.495799
O	0.636277	-1.391553	2.815682
H	0.916236	-0.509205	2.506405
H	1.436609	-1.878151	3.016959
O	-1.196330	-0.068950	-2.311709
H	-1.785537	-0.124243	-1.539698
H	-0.510595	-0.741828	-2.151005

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	0.974206
O1	H2	0.972905
H4	O15	0.972650
H5	O13	0.956969
H6	O17	1.002402
O7	H11	1.000854
O7	H8	0.957371
O9	H12	0.972864
O9	H10	0.976988
O13	H14	0.995879
O15	H16	0.972726
O17	H18	0.956879
O19	H21	0.956849
O19	H20	0.999431
O22	H23	0.975996
O22	H24	0.958030
O25	H27	0.974075
O25	H26	0.972740

Solvation input


CPCM Dielectric	-0.05632230Eh
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	-686.59779526	Eh
Nuclear Repulsion	625.29371128	Eh
Electronic Energy	-1311.89150654	Eh
One Electron Energy	-2193.20288219	Eh
Two Electron Energy	881.31137565	Eh
Potential Energy	-1368.98880984	Eh
Kinetic Energy	682.39101459	Eh
Virial Ratio	2.00616477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71974	0.07248	0.79222
y	0.31558	0.04702	0.36260
z	-0.04488	0.03694	-0.00793
μ [Debye]			2.21466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59779526	Eh
Dispersion correction	-0.01107345	Eh
Final Single Point Energy	-686.52177192	Eh
CPCM Dielectric	-0.0563223	Eh
Nuclear Repulsion	625.29371128	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.163981	0.482920	-0.744933
H	1.586004	1.137589	-1.181346
H	1.759683	-0.380821	-0.962888
H	-0.551855	2.212319	-0.093705
H	-3.294969	0.106149	0.487962
H	0.182246	-2.029225	-0.573392
O	1.520162	0.948745	1.754193
H	2.176188	1.537843	2.139488
O	-0.809013	-2.263598	0.682130
H	-0.295051	-2.011331	1.481119
H	1.826235	0.761518	0.820607
H	-1.459693	-1.544029	0.565455
O	-2.397828	-0.056046	0.182211
H	-1.853849	0.722834	0.480972
O	-0.867895	2.008656	0.807422
H	-0.076125	1.672563	1.270006
O	0.735877	-1.792049	-1.373519
H	1.027841	-2.623972	-1.757582
O	0.153490	2.100751	-1.780657
H	-0.383069	1.312913	-2.077148
H	0.106397	2.746326	-2.491728
O	0.626267	-1.382279	2.850254
H	0.960197	-0.525191	2.513675
H	1.413093	-1.912512	3.011708
O	-1.215524	-0.078909	-2.346601
H	-1.787966	-0.091635	-1.555098
H	-0.525249	-0.743984	-2.153443

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	0.978269
O1	H2	0.976271
H4	O15	0.976417
H5	O13	0.961589
H6	O17	1.001480
O7	H11	1.000159
O7	H8	0.962216
O9	H12	0.977127
O9	H10	0.982944
O13	H14	0.995904
O15	H16	0.976648
O17	H18	0.961688
O19	H21	0.961565
O19	H20	0.998244
O22	H23	0.979487
O22	H24	0.962450
O25	H27	0.977811
O25	H26	0.976898

Solvation input


CPCM Dielectric	-0.05922658Eh
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	-686.59948974	Eh
Nuclear Repulsion	622.46338956	Eh
Electronic Energy	-1309.06287929	Eh
One Electron Energy	-2187.47893579	Eh
Two Electron Energy	878.41605650	Eh
Potential Energy	-1368.86771953	Eh
Kinetic Energy	682.26822979	Eh
Virial Ratio	2.00634832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82489	0.07965	0.90453
y	0.34208	0.06457	0.40665
z	-0.11348	0.03871	-0.07478
μ [Debye]			2.52795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59948974	Eh
Dispersion correction	-0.0109971	Eh
Final Single Point Energy	-686.52397256	Eh
CPCM Dielectric	-0.05922658	Eh
Nuclear Repulsion	622.46338956	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.201335	0.483734	-0.764443
H	1.604658	1.129623	-1.192731
H	1.782963	-0.380694	-0.963038
H	-0.586118	2.238596	-0.090366
H	-3.286823	0.090709	0.465254
H	0.185178	-2.043262	-0.561819
O	1.493614	0.931818	1.741359
H	2.145814	1.512784	2.151186
O	-0.809620	-2.275667	0.719106
H	-0.279068	-1.985892	1.497417
H	1.825506	0.748836	0.817786
H	-1.446606	-1.544045	0.580337
O	-2.376479	-0.058510	0.183596
H	-1.856254	0.731652	0.491365
O	-0.883388	2.052423	0.822965
H	-0.074631	1.703969	1.253351
O	0.731177	-1.782893	-1.357318
H	1.031825	-2.605115	-1.761623
O	0.143557	2.094165	-1.773426
H	-0.393870	1.319450	-2.091198
H	0.120449	2.748536	-2.481191
O	0.626565	-1.376688	2.887180
H	1.006479	-0.544048	2.522386
H	1.398849	-1.953135	2.990666
O	-1.240022	-0.093131	-2.385642
H	-1.799215	-0.078535	-1.582407
H	-0.546281	-0.749157	-2.163543

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	0.980669
O1	H2	0.978073
H4	O15	0.978368
H5	O13	0.964533
H6	O17	0.999363
O7	H11	0.998309
O7	H8	0.964803
O9	H12	0.979938
O9	H10	0.985506
O13	H14	0.994843
O15	H16	0.980174
O17	H18	0.964314
O19	H21	0.964192
O19	H20	0.994982
O22	H23	0.985240
O22	H24	0.969238
O25	H27	0.980293
O25	H26	0.978824

Solvation input


CPCM Dielectric	-0.06180660Eh
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	-686.59972301	Eh
Nuclear Repulsion	619.93421502	Eh
Electronic Energy	-1306.53393803	Eh
One Electron Energy	-2182.38528490	Eh
Two Electron Energy	875.85134687	Eh
Potential Energy	-1368.78536324	Eh
Kinetic Energy	682.18564023	Eh
Virial Ratio	2.00647050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88178	0.09087	0.97266
y	0.32443	0.08829	0.41272
z	-0.22051	0.03917	-0.18134
μ [Debye]			2.72493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59972301	Eh
Dispersion correction	-0.01091922	Eh
Final Single Point Energy	-686.52473042	Eh
CPCM Dielectric	-0.0618066	Eh
Nuclear Repulsion	619.93421502	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.215927	0.481681	-0.773119
H	1.618679	1.127095	-1.199495
H	1.795564	-0.380020	-0.974168
H	-0.589047	2.257471	-0.085599
H	-3.279155	0.085703	0.456801
H	0.194555	-2.033400	-0.552983
O	1.476511	0.919295	1.736040
H	2.126685	1.493387	2.158130
O	-0.806965	-2.277112	0.733860
H	-0.278173	-1.994690	1.512282
H	1.820475	0.742344	0.817131
H	-1.442193	-1.543778	0.599757
O	-2.366645	-0.058875	0.182147
H	-1.855511	0.735244	0.489901
O	-0.888449	2.073750	0.825911
H	-0.081143	1.719169	1.252051
O	0.725911	-1.775361	-1.356266
H	1.027519	-2.597151	-1.758306
O	0.141743	2.093134	-1.770299
H	-0.392256	1.322749	-2.096541
H	0.126942	2.748803	-2.476399
O	0.637522	-1.387551	2.886993
H	1.005571	-0.551864	2.527970
H	1.409207	-1.950854	2.996345
O	-1.253794	-0.097478	-2.401304
H	-1.808931	-0.084095	-1.597607
H	-0.560938	-0.752080	-2.178003

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	0.979620
O1	H2	0.977272
H4	O15	0.976855
H5	O13	0.963853
H6	O17	0.997089
O7	H11	0.997004
O7	H8	0.964608
O9	H12	0.979427
O9	H10	0.982509
O13	H14	0.993275
O15	H16	0.979319
O17	H18	0.963298
O19	H21	0.963690
O19	H20	0.992513
O22	H23	0.981188
O22	H24	0.961647
O25	H27	0.978988
O25	H26	0.976875

Solvation input


CPCM Dielectric	-0.06176772Eh
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	-686.59969765	Eh
Nuclear Repulsion	619.29894333	Eh
Electronic Energy	-1305.89864098	Eh
One Electron Energy	-2181.10458071	Eh
Two Electron Energy	875.20593973	Eh
Potential Energy	-1368.82233655	Eh
Kinetic Energy	682.22263890	Eh
Virial Ratio	2.00641588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89423	0.09853	0.99276
y	0.33383	0.09427	0.42809
z	-0.19699	0.04157	-0.15541
μ [Debye]			2.77625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59969765	Eh
Dispersion correction	-0.01088529	Eh
Final Single Point Energy	-686.52508077	Eh
CPCM Dielectric	-0.06176772	Eh
Nuclear Repulsion	619.29894333	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.234085	0.479904	-0.782019
H	1.640506	1.126832	-1.206649
H	1.811356	-0.377696	-0.987678
H	-0.588528	2.281288	-0.080865
H	-3.269390	0.079876	0.449056
H	0.195550	-2.023533	-0.549203
O	1.454431	0.907943	1.730112
H	2.104126	1.472521	2.161139
O	-0.800745	-2.275708	0.760070
H	-0.278012	-1.998187	1.541506
H	1.808960	0.731863	0.818337
H	-1.436852	-1.545719	0.624505
O	-2.356761	-0.059441	0.179421
H	-1.856387	0.740134	0.481708
O	-0.894822	2.100801	0.826840
H	-0.096526	1.732795	1.253658
O	0.721795	-1.765570	-1.352012
H	1.025354	-2.585845	-1.751749
O	0.144222	2.093125	-1.770180
H	-0.394245	1.331780	-2.098076
H	0.135211	2.748617	-2.474043
O	0.652281	-1.397922	2.907244
H	1.003371	-0.563850	2.531129
H	1.426451	-1.965339	2.981480
O	-1.269346	-0.104313	-2.421533
H	-1.820704	-0.094145	-1.618357
H	-0.575753	-0.754724	-2.198557

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	0.977994
O1	H2	0.975276
H4	O15	0.974844
H5	O13	0.961771
H6	O17	0.993972
O7	H11	0.993996
O7	H8	0.962619
O9	H12	0.977698
O9	H10	0.980260
O13	H14	0.990491
O15	H16	0.977179
O17	H18	0.961659
O19	H21	0.961860
O19	H20	0.988488
O22	H23	0.980001
O22	H24	0.962711
O25	H27	0.976639
O25	H26	0.974264

Solvation input


CPCM Dielectric	-0.06205744Eh
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	-686.59933778	Eh
Nuclear Repulsion	618.10307745	Eh
Electronic Energy	-1304.70241523	Eh
One Electron Energy	-2178.67525110	Eh
Two Electron Energy	873.97283587	Eh
Potential Energy	-1368.86811451	Eh
Kinetic Energy	682.26877672	Eh
Virial Ratio	2.00634729

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88580	0.10651	0.99232
y	0.31549	0.10345	0.41895
z	-0.23185	0.04084	-0.19101
μ [Debye]			2.78056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59933778	Eh
Dispersion correction	-0.01083749	Eh
Final Single Point Energy	-686.52531994	Eh
CPCM Dielectric	-0.06205744	Eh
Nuclear Repulsion	618.10307745	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.241616	0.479438	-0.786734
H	1.648476	1.127588	-1.208798
H	1.814931	-0.377497	-0.988091
H	-0.594091	2.290306	-0.082016
H	-3.269295	0.078852	0.447634
H	0.197156	-2.017967	-0.545908
O	1.446140	0.903413	1.727254
H	2.094130	1.464669	2.164310
O	-0.800648	-2.277944	0.770474
H	-0.276901	-2.004199	1.553749
H	1.805757	0.730696	0.818015
H	-1.432213	-1.544861	0.632698
O	-2.356513	-0.058449	0.179048
H	-1.859882	0.742693	0.478927
O	-0.898455	2.111573	0.827005
H	-0.103441	1.736218	1.253261
O	0.719397	-1.762703	-1.351080
H	1.023669	-2.584049	-1.747221
O	0.145403	2.096117	-1.772183
H	-0.388001	1.334603	-2.104835
H	0.140452	2.751100	-2.476157
O	0.663995	-1.407118	2.914809
H	1.003353	-0.570672	2.531709
H	1.438337	-1.972590	2.982269
O	-1.276399	-0.107208	-2.430890
H	-1.825620	-0.091583	-1.625840
H	-0.581717	-0.754952	-2.206095

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	0.978234
O1	H2	0.974706
H4	O15	0.975142
H5	O13	0.961333
H6	O17	0.993075
O7	H11	0.992910
O7	H8	0.962246
O9	H12	0.977378
O9	H10	0.981207
O13	H14	0.989140
O15	H16	0.977053
O17	H18	0.961311
O19	H21	0.961565
O19	H20	0.987462
O22	H23	0.980597
O22	H24	0.961205
O25	H27	0.976057
O25	H26	0.974676

Solvation input


CPCM Dielectric	-0.06237096Eh
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	-686.59908686	Eh
Nuclear Repulsion	617.23498395	Eh
Electronic Energy	-1303.83407082	Eh
One Electron Energy	-2176.93007895	Eh
Two Electron Energy	873.09600813	Eh
Potential Energy	-1368.87834379	Eh
Kinetic Energy	682.27925693	Eh
Virial Ratio	2.00633147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88732	0.11182	0.99914
y	0.31972	0.10660	0.42632
z	-0.23123	0.04153	-0.18970
μ [Debye]			2.80293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59908686	Eh
Dispersion correction	-0.010809	Eh
Final Single Point Energy	-686.52538977	Eh
CPCM Dielectric	-0.06237096	Eh
Nuclear Repulsion	617.23498395	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.243243	0.478611	-0.786858
H	1.653090	1.128483	-1.209870
H	1.816542	-0.377919	-0.988947
H	-0.595606	2.294459	-0.085818
H	-3.273290	0.079278	0.446918
H	0.197203	-2.016882	-0.543936
O	1.440381	0.901666	1.727493
H	2.088118	1.461857	2.166286
O	-0.800800	-2.277612	0.776547
H	-0.276602	-2.007161	1.561694
H	1.801305	0.729244	0.819296
H	-1.431060	-1.544081	0.638429
O	-2.360162	-0.057496	0.178018
H	-1.864619	0.744427	0.476106
O	-0.900611	2.115330	0.822872
H	-0.108291	1.739487	1.252902
O	0.719341	-1.762481	-1.349152
H	1.023538	-2.584953	-1.743978
O	0.149908	2.099554	-1.777403
H	-0.390398	1.341795	-2.105513
H	0.145092	2.754054	-2.482033
O	0.674636	-1.413869	2.920917
H	1.007728	-0.575190	2.536230
H	1.448785	-1.982567	2.976999
O	-1.277845	-0.107491	-2.433519
H	-1.828457	-0.091769	-1.629694
H	-0.581532	-0.753317	-2.208645

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	0.978037
O1	H2	0.974450
H4	O15	0.975107
H5	O13	0.961674
H6	O17	0.992835
O7	H11	0.992380
O7	H8	0.962246
O9	H12	0.976920
O9	H10	0.982030
O13	H14	0.988686
O15	H16	0.976706
O17	H18	0.961709
O19	H21	0.961716
O19	H20	0.986806
O22	H23	0.980977
O22	H24	0.962221
O25	H27	0.975967
O25	H26	0.974451

Solvation input


CPCM Dielectric	-0.06240675Eh
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	-686.59886331	Eh
Nuclear Repulsion	616.68353198	Eh
Electronic Energy	-1303.28239529	Eh
One Electron Energy	-2175.83072810	Eh
Two Electron Energy	872.54833281	Eh
Potential Energy	-1368.86503588	Eh
Kinetic Energy	682.26617258	Eh
Virial Ratio	2.00635044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87844	0.11406	0.99250
y	0.32197	0.10720	0.42917
z	-0.23423	0.04154	-0.19269
μ [Debye]			2.79179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59886331	Eh
Dispersion correction	-0.01078913	Eh
Final Single Point Energy	-686.52536106	Eh
CPCM Dielectric	-0.06240675	Eh
Nuclear Repulsion	616.68353198	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.242951	0.478653	-0.786421
H	1.653903	1.129966	-1.209205
H	1.815640	-0.377838	-0.987577
H	-0.599263	2.298570	-0.091161
H	-3.281132	0.079851	0.446308
H	0.197283	-2.017382	-0.540540
O	1.433526	0.899067	1.728953
H	2.079721	1.458899	2.171519
O	-0.801045	-2.275944	0.783877
H	-0.275827	-2.009658	1.570269
H	1.797573	0.728935	0.821496
H	-1.429671	-1.541406	0.646253
O	-2.366907	-0.055335	0.177694
H	-1.874084	0.749676	0.472471
O	-0.903988	2.119815	0.817467
H	-0.114352	1.737883	1.248146
O	0.719422	-1.763461	-1.345808
H	1.024341	-2.587392	-1.738575
O	0.151771	2.106977	-1.783686
H	-0.379991	1.345160	-2.116334
H	0.149772	2.760206	-2.490348
O	0.689934	-1.424680	2.927479
H	1.015644	-0.585209	2.536224
H	1.465056	-1.994326	2.970603
O	-1.278200	-0.106831	-2.434647
H	-1.829512	-0.085578	-1.631143
H	-0.582922	-0.753189	-2.207922

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	0.978077
O1	H2	0.974645
H4	O15	0.974893
H5	O13	0.962412
H6	O17	0.992755
O7	H11	0.992448
O7	H8	0.962728
O9	H12	0.976554
O9	H10	0.982433
O13	H14	0.988843
O15	H16	0.977180
O17	H18	0.962343
O19	H21	0.962332
O19	H20	0.986808
O22	H23	0.981773
O22	H24	0.962897
O25	H27	0.976009
O25	H26	0.974687

Solvation input


CPCM Dielectric	-0.06259504Eh
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	-686.59874958	Eh
Nuclear Repulsion	616.00379310	Eh
Electronic Energy	-1302.60254267	Eh
One Electron Energy	-2174.47533793	Eh
Two Electron Energy	871.87279526	Eh
Potential Energy	-1368.84848407	Eh
Kinetic Energy	682.24973449	Eh
Virial Ratio	2.00637452

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88001	0.11645	0.99647
y	0.31684	0.10696	0.42380
z	-0.24915	0.04116	-0.20799
μ [Debye]			2.80268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59874958	Eh
Dispersion correction	-0.01076741	Eh
Final Single Point Energy	-686.52545348	Eh
CPCM Dielectric	-0.06259504	Eh
Nuclear Repulsion	616.0037931	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.241091	0.478697	-0.784573
H	1.652781	1.130021	-1.208414
H	1.813217	-0.377801	-0.985355
H	-0.599300	2.297202	-0.093856
H	-3.283253	0.082108	0.447337
H	0.197409	-2.017830	-0.539119
O	1.431914	0.898932	1.730426
H	2.077896	1.459407	2.172384
O	-0.801991	-2.275417	0.783589
H	-0.275247	-2.010035	1.568981
H	1.795811	0.728613	0.822798
H	-1.429650	-1.539659	0.646933
O	-2.369931	-0.054263	0.177040
H	-1.874989	0.749268	0.472168
O	-0.904789	2.119014	0.814585
H	-0.115084	1.737813	1.245758
O	0.719548	-1.764841	-1.344775
H	1.024395	-2.589271	-1.736352
O	0.153557	2.108267	-1.786787
H	-0.381995	1.347925	-2.116427
H	0.150454	2.761267	-2.493555
O	0.694081	-1.428418	2.925138
H	1.019288	-0.588255	2.536028
H	1.469294	-1.995572	2.970667
O	-1.276422	-0.105769	-2.433356
H	-1.827825	-0.084561	-1.630002
H	-0.580618	-0.751420	-2.205853

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	0.978253
O1	H2	0.974665
H4	O15	0.974854
H5	O13	0.962193
H6	O17	0.992831
O7	H11	0.992582
O7	H8	0.962680
O9	H12	0.976714
O9	H10	0.982205
O13	H14	0.988802
O15	H16	0.977169
O17	H18	0.962262
O19	H21	0.962258
O19	H20	0.986711
O22	H23	0.981346
O22	H24	0.961609
O25	H27	0.976097
O25	H26	0.974614

Solvation input


CPCM Dielectric	-0.06258036Eh
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	-686.59875525	Eh
Nuclear Repulsion	616.01131057	Eh
Electronic Energy	-1302.61006582	Eh
One Electron Energy	-2174.48611069	Eh
Two Electron Energy	871.87604486	Eh
Potential Energy	-1368.85598032	Eh
Kinetic Energy	682.25722507	Eh
Virial Ratio	2.00636348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88103	0.11603	0.99706
y	0.32197	0.10617	0.42814
z	-0.24010	0.04174	-0.19835
μ [Debye]			2.80380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59875525	Eh
Dispersion correction	-0.01076882	Eh
Final Single Point Energy	-686.52546745	Eh
CPCM Dielectric	-0.06258036	Eh
Nuclear Repulsion	616.01131057	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF5_orca
O	2.241091	0.478697	-0.784573
H	1.652781	1.130021	-1.208414
H	1.813217	-0.377801	-0.985355
H	-0.599300	2.297202	-0.093856
H	-3.283253	0.082108	0.447337
H	0.197409	-2.017830	-0.539119
O	1.431914	0.898932	1.730426
H	2.077896	1.459407	2.172384
O	-0.801991	-2.275417	0.783589
H	-0.275247	-2.010035	1.568981
H	1.795811	0.728613	0.822798
H	-1.429650	-1.539659	0.646933
O	-2.369931	-0.054263	0.177040
H	-1.874989	0.749268	0.472168
O	-0.904789	2.119014	0.814585
H	-0.115084	1.737813	1.245758
O	0.719548	-1.764841	-1.344775
H	1.024395	-2.589271	-1.736352
O	0.153557	2.108267	-1.786787
H	-0.381995	1.347925	-2.116427
H	0.150454	2.761267	-2.493555
O	0.694081	-1.428418	2.925138
H	1.019288	-0.588255	2.536028
H	1.469294	-1.995572	2.970667
O	-1.276422	-0.105769	-2.433356
H	-1.827825	-0.084561	-1.630002
H	-0.580618	-0.751420	-2.205853

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	0.978253
O1	H2	0.974665
H4	O15	0.974854
H5	O13	0.962193
H6	O17	0.992831
O7	H11	0.992582
O7	H8	0.962680
O9	H12	0.976714
O9	H10	0.982205
O13	H14	0.988802
O15	H16	0.977169
O17	H18	0.962262
O19	H21	0.962258
O19	H20	0.986711
O22	H23	0.981346
O22	H24	0.961609
O25	H27	0.976097
O25	H26	0.974614

Solvation input


CPCM Dielectric	-0.06257978Eh
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	-686.59873463	Eh
Nuclear Repulsion	616.01131057	Eh
Electronic Energy	-1302.61004520	Eh
One Electron Energy	-2174.48496305	Eh
Two Electron Energy	871.87491784	Eh
Potential Energy	-1368.85459347	Eh
Kinetic Energy	682.25585883	Eh
Virial Ratio	2.00636547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88103	0.11607	0.99710
y	0.32197	0.10612	0.42809
z	-0.24010	0.04186	-0.19824
μ [Debye]			2.80378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59873463	Eh
Dispersion correction	-0.01076882	Eh
Final Single Point Energy	-686.52544683	Eh
CPCM Dielectric	-0.06257978	Eh
Nuclear Repulsion	616.01131057	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497240
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