/9H2O/9Agua-solo/water CONF104

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.189764	-1.476179	-2.036856
H	-0.067082	-0.570335	-2.322510
H	-0.362990	-1.654013	-1.256676
H	1.136556	-1.080294	2.347252
H	-0.236747	-1.923115	1.025870
H	-1.127340	1.424114	-2.204352
O	0.759940	0.587149	2.913401
H	0.965772	1.011356	2.059317
O	-2.438774	1.972568	-1.249806
H	-3.231473	1.582450	-1.640325
H	1.413890	0.931286	3.529132
H	-2.311166	1.507346	-0.390803
O	-1.055642	-1.829006	0.479976
H	-1.619713	-2.569988	0.719027
O	1.288519	-1.907701	1.848609
H	1.806918	-1.627501	1.076952
O	-0.365058	1.115072	-2.749038
H	0.399914	1.550055	-2.362482
O	2.313371	-0.765109	-0.526523
H	1.602591	-1.065355	-1.146336
H	3.143356	-0.842746	-1.009744
O	-2.120254	0.617291	1.083074
H	-1.518995	0.963595	1.761509
H	-1.744379	-0.270679	0.862667
O	1.221975	1.615271	0.302116
H	1.668415	0.816682	-0.051209
H	0.301563	1.515943	0.031367

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	0.972544
O1	H2	0.983932
H4	O15	0.977926
H5	O13	0.988659
H6	O17	0.986541
O7	H11	0.961876
O7	H8	0.975591
O9	H12	0.985191
O9	H10	0.965955
O13	H14	0.961445
O15	H16	0.970929
O17	H18	0.961154
O19	H21	0.963538
O19	H20	0.989709
O22	H23	0.970419
O22	H24	0.989117
O25	H26	0.980761
O25	H27	0.964536

Solvation input


CPCM Dielectric	-0.07514079Eh
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	-686.58780988	Eh
Nuclear Repulsion	605.15063696	Eh
Electronic Energy	-1291.73844684	Eh
One Electron Energy	-2151.69833111	Eh
Two Electron Energy	859.95988427	Eh
Potential Energy	-1368.81379804	Eh
Kinetic Energy	682.22598816	Eh
Virial Ratio	2.00639351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52556	-0.04379	0.48177
y	-0.13310	-0.01844	-0.15154
z	0.74808	0.14746	0.89554
μ [Debye]			2.61331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58780988	Eh
Dispersion correction	-0.01067818	Eh
Final Single Point Energy	-686.52230295	Eh
CPCM Dielectric	-0.07514079	Eh
Nuclear Repulsion	605.15063696	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.192959	-1.470655	-2.033510
H	-0.067312	-0.562625	-2.304491
H	-0.356906	-1.663393	-1.253458
H	1.140720	-1.073723	2.339944
H	-0.237206	-1.926609	1.014272
H	-1.126321	1.429914	-2.212668
O	0.758394	0.592335	2.908053
H	0.954490	1.028360	2.056596
O	-2.436372	1.966883	-1.240273
H	-3.223848	1.575632	-1.631302
H	1.417906	0.932240	3.520371
H	-2.318395	1.501569	-0.381659
O	-1.060946	-1.823668	0.478007
H	-1.622526	-2.569358	0.712289
O	1.277202	-1.906016	1.843332
H	1.807888	-1.632183	1.075163
O	-0.361889	1.114863	-2.750372
H	0.402812	1.543231	-2.353421
O	2.313107	-0.769905	-0.531400
H	1.605596	-1.068398	-1.154340
H	3.142870	-0.838605	-1.013906
O	-2.129798	0.608183	1.092585
H	-1.508417	0.980518	1.730215
H	-1.753913	-0.274829	0.877648
O	1.221570	1.609124	0.316726
H	1.672018	0.812660	-0.034203
H	0.309260	1.512618	0.023397

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	0.973643
O1	H2	0.982695
H4	O15	0.978756
H5	O13	0.988294
H6	O17	0.986275
O7	H11	0.961990
O7	H8	0.976499
O9	H12	0.983694
O9	H10	0.962341
O13	H14	0.962452
O15	H16	0.972983
O17	H18	0.962204
O19	H21	0.962309
O19	H20	0.988799
O22	H23	0.965049
O22	H24	0.983462
O25	H26	0.980005
O25	H27	0.963154

Solvation input


CPCM Dielectric	-0.07527486Eh
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	-686.58838605	Eh
Nuclear Repulsion	605.66024650	Eh
Electronic Energy	-1292.24863255	Eh
One Electron Energy	-2152.69617214	Eh
Two Electron Energy	860.44753959	Eh
Potential Energy	-1368.85451220	Eh
Kinetic Energy	682.26612615	Eh
Virial Ratio	2.00633515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57455	-0.04030	0.53425
y	-0.11260	-0.01394	-0.12653
z	0.70264	0.13726	0.83990
μ [Debye]			2.55050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58838605	Eh
Dispersion correction	-0.01069004	Eh
Final Single Point Energy	-686.52277442	Eh
CPCM Dielectric	-0.07527486	Eh
Nuclear Repulsion	605.6602465	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.197676	-1.465468	-2.024327
H	-0.060394	-0.558551	-2.299078
H	-0.355758	-1.657827	-1.246103
H	1.127384	-1.066249	2.323601
H	-0.244604	-1.919195	1.016372
H	-1.119130	1.422662	-2.201616
O	0.757944	0.602073	2.900287
H	0.952923	1.035547	2.045602
O	-2.436303	1.962668	-1.227618
H	-3.216835	1.564698	-1.621767
H	1.427688	0.934858	3.505683
H	-2.321321	1.489881	-0.373482
O	-1.065783	-1.822167	0.474552
H	-1.621649	-2.574597	0.703192
O	1.266089	-1.904096	1.835277
H	1.803928	-1.632807	1.069797
O	-0.359092	1.116980	-2.749416
H	0.407292	1.537924	-2.346197
O	2.318686	-0.773649	-0.536622
H	1.609379	-1.070820	-1.158410
H	3.145893	-0.832403	-1.023539
O	-2.147863	0.598658	1.105007
H	-1.498609	1.000456	1.694690
H	-1.770550	-0.279390	0.887473
O	1.222704	1.600822	0.337235
H	1.675036	0.806883	-0.015583
H	0.318232	1.511292	0.018594

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	0.974127
O1	H2	0.982134
H4	O15	0.979636
H5	O13	0.988594
H6	O17	0.985487
O7	H11	0.962189
O7	H8	0.977959
O9	H12	0.983004
O9	H10	0.960710
O13	H14	0.963023
O15	H16	0.974078
O17	H18	0.962873
O19	H21	0.961671
O19	H20	0.988963
O22	H23	0.964727
O22	H24	0.980130
O25	H26	0.979502
O25	H27	0.963129

Solvation input


CPCM Dielectric	-0.07628998Eh
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	-686.58878925	Eh
Nuclear Repulsion	606.08135484	Eh
Electronic Energy	-1292.67014409	Eh
One Electron Energy	-2153.45418377	Eh
Two Electron Energy	860.78403968	Eh
Potential Energy	-1368.86586938	Eh
Kinetic Energy	682.27708013	Eh
Virial Ratio	2.00631959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62492	-0.03533	0.58960
y	-0.09928	-0.00735	-0.10663
z	0.62467	0.12053	0.74520
μ [Debye]			2.43046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58878925	Eh
Dispersion correction	-0.01071208	Eh
Final Single Point Energy	-686.52299697	Eh
CPCM Dielectric	-0.07628998	Eh
Nuclear Repulsion	606.08135484	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.200237	-1.464922	-2.016773
H	-0.058010	-0.559242	-2.295487
H	-0.354013	-1.655066	-1.238397
H	1.122555	-1.058429	2.317222
H	-0.246714	-1.922530	1.008257
H	-1.113871	1.425293	-2.200143
O	0.759676	0.609442	2.893727
H	0.954136	1.037980	2.034592
O	-2.435015	1.957703	-1.220950
H	-3.213000	1.556620	-1.618760
H	1.436115	0.938764	3.493567
H	-2.325207	1.484017	-0.366194
O	-1.072221	-1.823206	0.471926
H	-1.623717	-2.579666	0.697089
O	1.256392	-1.898398	1.830783
H	1.795918	-1.630900	1.065424
O	-0.353606	1.115365	-2.744485
H	0.411809	1.539835	-2.343970
O	2.324362	-0.775101	-0.538533
H	1.610634	-1.069423	-1.158079
H	3.149177	-0.830106	-1.030203
O	-2.156110	0.597900	1.110967
H	-1.502129	1.005172	1.686847
H	-1.780875	-0.281223	0.892567
O	1.225709	1.595936	0.347453
H	1.677707	0.803170	-0.008596
H	0.323033	1.509194	0.023756

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	0.974278
O1	H2	0.982155
H4	O15	0.979838
H5	O13	0.989433
H6	O17	0.985072
O7	H11	0.962201
O7	H8	0.979578
O9	H12	0.983384
O9	H10	0.961447
O13	H14	0.962849
O15	H16	0.973867
O17	H18	0.962521
O19	H21	0.961813
O19	H20	0.989884
O22	H23	0.961873
O22	H24	0.980488
O25	H26	0.979567
O25	H27	0.962875

Solvation input


CPCM Dielectric	-0.07627048Eh
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	-686.58901898	Eh
Nuclear Repulsion	606.42180161	Eh
Electronic Energy	-1293.01082060	Eh
One Electron Energy	-2154.12041523	Eh
Two Electron Energy	861.10959464	Eh
Potential Energy	-1368.86941924	Eh
Kinetic Energy	682.28040025	Eh
Virial Ratio	2.00631503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63651	-0.03368	0.60282
y	-0.09653	-0.00319	-0.09972
z	0.57538	0.11340	0.68878
μ [Debye]			2.34033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58901898	Eh
Dispersion correction	-0.01072225	Eh
Final Single Point Energy	-686.52307823	Eh
CPCM Dielectric	-0.07627048	Eh
Nuclear Repulsion	606.42180161	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.206647	-1.461583	-2.000995
H	-0.052440	-0.557123	-2.284094
H	-0.349903	-1.650704	-1.223155
H	1.106944	-1.042068	2.303046
H	-0.259780	-1.919477	0.999719
H	-1.099579	1.424090	-2.186754
O	0.765996	0.624785	2.880376
H	0.954665	1.044406	2.011042
O	-2.433035	1.942244	-1.203221
H	-3.203331	1.536800	-1.615423
H	1.460783	0.944183	3.465063
H	-2.338833	1.464285	-0.346969
O	-1.087787	-1.824688	0.463404
H	-1.627638	-2.592812	0.676959
O	1.232430	-1.884554	1.817919
H	1.781459	-1.624477	1.057294
O	-0.341283	1.116555	-2.733957
H	0.423961	1.544226	-2.337549
O	2.336851	-0.777066	-0.542772
H	1.613330	-1.068468	-1.155494
H	3.155922	-0.823562	-1.045767
O	-2.184081	0.591727	1.132937
H	-1.496843	1.022724	1.654743
H	-1.807902	-0.285352	0.902690
O	1.232873	1.582951	0.370792
H	1.687643	0.794990	0.006346
H	0.335942	1.506160	0.027448

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	0.974961
O1	H2	0.982506
H4	O15	0.980244
H5	O13	0.991067
H6	O17	0.984389
O7	H11	0.962602
O7	H8	0.983575
O9	H12	0.985133
O9	H10	0.963147
O13	H14	0.962839
O15	H16	0.973459
O17	H18	0.962102
O19	H21	0.962311
O19	H20	0.991880
O22	H23	0.964539
O22	H24	0.981729
O25	H26	0.980061
O25	H27	0.963466

Solvation input


CPCM Dielectric	-0.07713164Eh
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	-686.58940792	Eh
Nuclear Repulsion	607.07794270	Eh
Electronic Energy	-1293.66735062	Eh
One Electron Energy	-2155.37776092	Eh
Two Electron Energy	861.71041030	Eh
Potential Energy	-1368.84827255	Eh
Kinetic Energy	682.25886462	Eh
Virial Ratio	2.00634736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68851	-0.03021	0.65830
y	-0.08567	0.00566	-0.08000
z	0.44963	0.09350	0.54313
μ [Debye]			2.17876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58940792	Eh
Dispersion correction	-0.01074849	Eh
Final Single Point Energy	-686.52311335	Eh
CPCM Dielectric	-0.07713164	Eh
Nuclear Repulsion	607.0779427	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.205307	-1.462173	-2.004603
H	-0.052141	-0.556590	-2.285925
H	-0.352235	-1.651443	-1.227551
H	1.106509	-1.044991	2.307063
H	-0.261522	-1.914445	1.006206
H	-1.101236	1.420221	-2.183472
O	0.767624	0.621429	2.884685
H	0.957361	1.041897	2.016973
O	-2.433963	1.943287	-1.208141
H	-3.205168	1.539553	-1.618980
H	1.460011	0.941078	3.471331
H	-2.336583	1.467364	-0.351355
O	-1.085384	-1.823553	0.463700
H	-1.626666	-2.590567	0.677080
O	1.236042	-1.885727	1.820343
H	1.784588	-1.624153	1.060092
O	-0.343731	1.118250	-2.735501
H	0.422604	1.544843	-2.339532
O	2.333763	-0.774901	-0.541422
H	1.612742	-1.068707	-1.154926
H	3.154044	-0.824876	-1.041632
O	-2.177145	0.594241	1.128064
H	-1.501798	1.012505	1.668025
H	-1.803216	-0.284462	0.899976
O	1.232160	1.586308	0.360165
H	1.687727	0.797057	-0.000787
H	0.333313	1.506740	0.023753

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	0.974929
O1	H2	0.982600
H4	O15	0.980057
H5	O13	0.990617
H6	O17	0.984752
O7	H11	0.962148
O7	H8	0.982709
O9	H12	0.984920
O9	H10	0.962573
O13	H14	0.962719
O15	H16	0.973296
O17	H18	0.962311
O19	H21	0.962065
O19	H20	0.991252
O22	H23	0.960519
O22	H24	0.981818
O25	H26	0.980176
O25	H27	0.963032

Solvation input


CPCM Dielectric	-0.07682782Eh
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	-686.58936077	Eh
Nuclear Repulsion	606.98873085	Eh
Electronic Energy	-1293.57809162	Eh
One Electron Energy	-2155.21131785	Eh
Two Electron Energy	861.63322623	Eh
Potential Energy	-1368.85987764	Eh
Kinetic Energy	682.27051688	Eh
Virial Ratio	2.00633010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67337	-0.03160	0.64176
y	-0.10263	0.00110	-0.10153
z	0.49256	0.10335	0.59591
μ [Debye]			2.24093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58936077	Eh
Dispersion correction	-0.01074439	Eh
Final Single Point Energy	-686.52315386	Eh
CPCM Dielectric	-0.07682782	Eh
Nuclear Repulsion	606.98873085	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.205638	-1.462076	-2.003547
H	-0.049216	-0.555988	-2.285649
H	-0.353808	-1.649333	-1.227286
H	1.103155	-1.041500	2.308316
H	-0.263774	-1.912786	1.003395
H	-1.100303	1.420539	-2.180112
O	0.770434	0.623194	2.886852
H	0.960956	1.041273	2.018495
O	-2.434347	1.937732	-1.207043
H	-3.203935	1.535366	-1.621460
H	1.467005	0.937884	3.471135
H	-2.338609	1.461737	-0.350087
O	-1.088632	-1.821026	0.462534
H	-1.627128	-2.591407	0.671024
O	1.231285	-1.882616	1.821642
H	1.781322	-1.624081	1.061548
O	-0.342753	1.119316	-2.732788
H	0.424063	1.547657	-2.339467
O	2.333882	-0.773763	-0.540212
H	1.613329	-1.067617	-1.153916
H	3.154044	-0.824080	-1.040399
O	-2.180833	0.593192	1.133042
H	-1.497524	1.012064	1.665469
H	-1.808382	-0.285466	0.902435
O	1.233653	1.585790	0.355271
H	1.689160	0.796220	-0.005592
H	0.334333	1.507972	0.020042

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	0.975001
O1	H2	0.982613
H4	O15	0.980176
H5	O13	0.990627
H6	O17	0.984920
O7	H11	0.962095
O7	H8	0.982412
O9	H12	0.984942
O9	H10	0.962240
O13	H14	0.962774
O15	H16	0.973203
O17	H18	0.962385
O19	H21	0.961969
O19	H20	0.991050
O22	H23	0.962208
O22	H24	0.981804
O25	H26	0.980372
O25	H27	0.962918

Solvation input


CPCM Dielectric	-0.07692866Eh
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	-686.58939933	Eh
Nuclear Repulsion	607.03162779	Eh
Electronic Energy	-1293.62102712	Eh
One Electron Energy	-2155.30294297	Eh
Two Electron Energy	861.68191584	Eh
Potential Energy	-1368.86313093	Eh
Kinetic Energy	682.27373159	Eh
Virial Ratio	2.00632542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68922	-0.03129	0.65793
y	-0.10907	-0.00104	-0.11011
z	0.47144	0.10636	0.57781
μ [Debye]			2.24321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58939933	Eh
Dispersion correction	-0.01074615	Eh
Final Single Point Energy	-686.5231766	Eh
CPCM Dielectric	-0.07692866	Eh
Nuclear Repulsion	607.03162779	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.207091	-1.458914	-2.003534
H	-0.048423	-0.551699	-2.281144
H	-0.351292	-1.648977	-1.226898
H	1.095815	-1.038233	2.309973
H	-0.271714	-1.906522	1.002505
H	-1.098193	1.421602	-2.176452
O	0.780299	0.625061	2.887681
H	0.964486	1.046937	2.020518
O	-2.435063	1.927089	-1.205852
H	-3.201566	1.523288	-1.623891
H	1.481269	0.935522	3.468561
H	-2.340107	1.452791	-0.348132
O	-1.094137	-1.817979	0.457309
H	-1.630346	-2.590813	0.661218
O	1.221228	-1.878859	1.821320
H	1.775133	-1.622369	1.063669
O	-0.340051	1.123170	-2.730304
H	0.427081	1.551380	-2.337316
O	2.335187	-0.772457	-0.539768
H	1.614561	-1.069505	-1.151709
H	3.154615	-0.821913	-1.041394
O	-2.185714	0.591261	1.138278
H	-1.498140	1.010220	1.665344
H	-1.816213	-0.288692	0.908655
O	1.237197	1.583241	0.351686
H	1.692070	0.793624	-0.010842
H	0.337962	1.509946	0.014181

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	0.975233
O1	H2	0.982545
H4	O15	0.980389
H5	O13	0.990686
H6	O17	0.985187
O7	H11	0.961856
O7	H8	0.981772
O9	H12	0.984713
O9	H10	0.961945
O13	H14	0.962482
O15	H16	0.972951
O17	H18	0.962442
O19	H21	0.962048
O19	H20	0.990965
O22	H23	0.962332
O22	H24	0.981619
O25	H26	0.980730
O25	H27	0.963278

Solvation input


CPCM Dielectric	-0.07692193Eh
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	-686.58944282	Eh
Nuclear Repulsion	607.16957441	Eh
Electronic Energy	-1293.75901723	Eh
One Electron Energy	-2155.58286846	Eh
Two Electron Energy	861.82385123	Eh
Potential Energy	-1368.86629405	Eh
Kinetic Energy	682.27685123	Eh
Virial Ratio	2.00632088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69496	-0.03182	0.66314
y	-0.11373	-0.00374	-0.11747
z	0.46880	0.11105	0.57985
μ [Debye]			2.25888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58944282	Eh
Dispersion correction	-0.01074858	Eh
Final Single Point Energy	-686.52319121	Eh
CPCM Dielectric	-0.07692193	Eh
Nuclear Repulsion	607.16957441	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF104_orca
O	0.207091	-1.458914	-2.003534
H	-0.048423	-0.551699	-2.281144
H	-0.351292	-1.648977	-1.226898
H	1.095815	-1.038233	2.309973
H	-0.271714	-1.906522	1.002505
H	-1.098193	1.421602	-2.176452
O	0.780299	0.625061	2.887681
H	0.964486	1.046937	2.020518
O	-2.435063	1.927089	-1.205852
H	-3.201566	1.523288	-1.623891
H	1.481269	0.935522	3.468561
H	-2.340107	1.452791	-0.348132
O	-1.094137	-1.817979	0.457309
H	-1.630346	-2.590813	0.661218
O	1.221228	-1.878859	1.821320
H	1.775133	-1.622369	1.063669
O	-0.340051	1.123170	-2.730304
H	0.427081	1.551380	-2.337316
O	2.335187	-0.772457	-0.539768
H	1.614561	-1.069505	-1.151709
H	3.154615	-0.821913	-1.041394
O	-2.185714	0.591261	1.138278
H	-1.498140	1.010220	1.665344
H	-1.816213	-0.288692	0.908655
O	1.237197	1.583241	0.351686
H	1.692070	0.793624	-0.010842
H	0.337962	1.509946	0.014181

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	0.975233
O1	H2	0.982545
H4	O15	0.980389
H5	O13	0.990686
H6	O17	0.985187
O7	H11	0.961856
O7	H8	0.981772
O9	H12	0.984713
O9	H10	0.961945
O13	H14	0.962482
O15	H16	0.972951
O17	H18	0.962442
O19	H21	0.962048
O19	H20	0.990965
O22	H23	0.962332
O22	H24	0.981619
O25	H26	0.980730
O25	H27	0.963278

Solvation input


CPCM Dielectric	-0.07692242Eh
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	-686.58943443	Eh
Nuclear Repulsion	607.16957441	Eh
Electronic Energy	-1293.75900884	Eh
One Electron Energy	-2155.58238880	Eh
Two Electron Energy	861.82337996	Eh
Potential Energy	-1368.86568686	Eh
Kinetic Energy	682.27625242	Eh
Virial Ratio	2.00632175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69496	-0.03209	0.66287
y	-0.11373	-0.00392	-0.11766
z	0.46880	0.11135	0.58015
μ [Debye]			2.25892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58943443	Eh
Dispersion correction	-0.01074858	Eh
Final Single Point Energy	-686.52318282	Eh
CPCM Dielectric	-0.07692242	Eh
Nuclear Repulsion	607.16957441	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF104_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497119
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 )

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