/9H2O/9Agua-solo/water CONF1

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.493357	-1.220794	-0.018795
H	2.476593	-0.223938	0.038341
H	3.415198	-1.477334	-0.021524
H	-2.593530	0.816072	-0.056661
H	-2.191315	-1.248429	-0.129483
H	-0.301046	-1.522304	-1.345628
O	2.226531	1.385815	0.127588
H	1.680164	1.567113	-0.656305
O	-1.441017	1.983957	0.059862
H	-0.852762	1.885465	-0.708839
H	1.614972	1.457171	0.881529
H	-0.886628	1.777077	0.830672
O	-1.555874	-2.009427	-0.165911
H	-2.073042	-2.784635	-0.385776
O	-3.207779	0.035357	-0.021590
H	-3.728100	0.149684	0.774645
O	0.449902	-1.211342	-1.882280
H	1.236682	-1.358251	-1.330562
O	0.383323	1.415077	-1.926848
H	0.360312	1.721485	-2.833097
H	0.367862	0.419306	-1.965330
O	0.378657	-1.472306	1.739166
H	-0.344956	-1.738537	1.147846
H	1.186585	-1.540589	1.201658
O	0.275131	1.133135	2.062047
H	0.325454	1.334868	2.996144
H	0.272138	0.139200	1.987165

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	0.998633
O1	H3	0.956876
H4	O15	0.994006
H5	O13	0.992084
H6	O17	0.973969
O7	H8	0.972561
O7	H11	0.973408
O9	H10	0.972957
O9	H12	0.971748
O13	H14	0.957471
O15	H16	0.958016
O17	H18	0.972110
O19	H21	0.996634
O19	H20	0.956924
O22	H24	0.972792
O22	H23	0.971676
O25	H26	0.956957
O25	H27	0.996756

Solvation input


CPCM Dielectric	-0.05615214Eh
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	-686.59816876	Eh
Nuclear Repulsion	624.98053225	Eh
Electronic Energy	-1311.57870101	Eh
One Electron Energy	-2192.58524754	Eh
Two Electron Energy	881.00654653	Eh
Potential Energy	-1368.99334767	Eh
Kinetic Energy	682.39517891	Eh
Virial Ratio	2.00615917

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03320	-0.02388	-0.05708
y	-0.58725	-0.09751	-0.68476
z	0.39813	0.02165	0.41978
μ [Debye]			2.04669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59816876	Eh
Dispersion correction	-0.01106493	Eh
Final Single Point Energy	-686.5222552	Eh
CPCM Dielectric	-0.05615214	Eh
Nuclear Repulsion	624.98053225	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.491129	-1.211370	-0.019524
H	2.493789	-0.215599	0.037098
H	3.412308	-1.487344	-0.022836
H	-2.581933	0.821243	-0.021945
H	-2.237582	-1.267064	-0.089296
H	-0.301634	-1.519554	-1.356411
O	2.256836	1.416572	0.131393
H	1.693367	1.552121	-0.655003
O	-1.444349	2.022340	0.057561
H	-0.857321	1.869924	-0.709534
H	1.631535	1.436043	0.883557
H	-0.906301	1.765722	0.831296
O	-1.558258	-1.989428	-0.177090
H	-2.049311	-2.793683	-0.374254
O	-3.222199	0.059375	-0.055754
H	-3.723080	0.121263	0.764738
O	0.448434	-1.228815	-1.912914
H	1.235049	-1.342886	-1.346691
O	0.377300	1.410373	-1.928193
H	0.368563	1.730776	-2.834695
H	0.365642	0.415392	-1.980000
O	0.374853	-1.495161	1.761081
H	-0.344844	-1.741577	1.149753
H	1.184664	-1.527109	1.216410
O	0.268502	1.129317	2.057337
H	0.322193	1.347595	2.992258
H	0.269459	0.134433	1.999722

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	0.997383
O1	H3	0.961636
H4	O15	0.995754
H5	O13	0.995489
H6	O17	0.978175
O7	H8	0.976877
O7	H11	0.978331
O9	H12	0.976737
O9	H10	0.977889
O13	H14	0.962722
O15	H16	0.963286
O17	H18	0.975902
O19	H20	0.961499
O19	H21	0.996397
O22	H24	0.976464
O22	H23	0.975913
O25	H26	0.961564
O25	H27	0.996551

Solvation input


CPCM Dielectric	-0.05975177Eh
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	-686.59962308	Eh
Nuclear Repulsion	622.06614767	Eh
Electronic Energy	-1308.66577075	Eh
One Electron Energy	-2186.65799237	Eh
Two Electron Energy	877.99222162	Eh
Potential Energy	-1368.86025681	Eh
Kinetic Energy	682.26063373	Eh
Virial Ratio	2.00635972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00827	-0.02151	-0.02977
y	-0.77135	-0.09433	-0.86569
z	0.54634	0.01602	0.56236
μ [Debye]			2.62502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59962308	Eh
Dispersion correction	-0.01099474	Eh
Final Single Point Energy	-686.52422364	Eh
CPCM Dielectric	-0.05975177	Eh
Nuclear Repulsion	622.06614767	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.484457	-1.204114	-0.021693
H	2.511701	-0.211297	0.037699
H	3.401274	-1.501998	-0.025621
H	-2.594013	0.822305	-0.013616
H	-2.231270	-1.241823	-0.126601
H	-0.300315	-1.526884	-1.367144
O	2.279637	1.443382	0.135373
H	1.706354	1.553327	-0.650171
O	-1.455040	2.038736	0.058342
H	-0.867836	1.864359	-0.707083
H	1.646668	1.435142	0.884253
H	-0.919512	1.768720	0.831071
O	-1.555070	-1.966475	-0.168112
H	-2.040739	-2.780461	-0.347042
O	-3.241869	0.068608	-0.073102
H	-3.705162	0.087474	0.777388
O	0.446645	-1.251733	-1.940647
H	1.232838	-1.342487	-1.366414
O	0.367493	1.399774	-1.919662
H	0.379110	1.740629	-2.821612
H	0.359928	0.407011	-1.994196
O	0.376750	-1.520630	1.785586
H	-0.342113	-1.748460	1.162303
H	1.183311	-1.528205	1.231894
O	0.263302	1.121738	2.046803
H	0.319228	1.359135	2.979308
H	0.261054	0.127126	2.010815

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	0.994965
O1	H3	0.964004
H4	O15	0.995648
H5	O13	0.992013
H6	O17	0.981103
O7	H8	0.978683
O7	H11	0.980581
O9	H12	0.978166
O9	H10	0.980353
O13	H14	0.964605
O15	H16	0.968674
O17	H18	0.977793
O19	H20	0.964277
O19	H21	0.995586
O22	H24	0.978352
O22	H23	0.978342
O25	H26	0.963873
O25	H27	0.995265

Solvation input


CPCM Dielectric	-0.06151235Eh
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	-686.59971286	Eh
Nuclear Repulsion	620.12089002	Eh
Electronic Energy	-1306.72060288	Eh
One Electron Energy	-2182.70588101	Eh
Two Electron Energy	875.98527813	Eh
Potential Energy	-1368.79859822	Eh
Kinetic Energy	682.19888536	Eh
Virial Ratio	2.00645095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05651	-0.02540	0.03111
y	-0.81151	-0.09553	-0.90704
z	0.57387	0.01229	0.58617
μ [Debye]			2.74618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59971286	Eh
Dispersion correction	-0.0109411	Eh
Final Single Point Energy	-686.52476654	Eh
CPCM Dielectric	-0.06151235	Eh
Nuclear Repulsion	620.12089002	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.476289	-1.204319	-0.024434
H	2.520912	-0.215406	0.036459
H	3.388297	-1.516418	-0.028579
H	-2.611527	0.824366	-0.025952
H	-2.229542	-1.233148	-0.128987
H	-0.297883	-1.537540	-1.388142
O	2.293354	1.460226	0.139980
H	1.719035	1.565814	-0.643082
O	-1.466043	2.044894	0.059497
H	-0.876732	1.873627	-0.703300
H	1.659362	1.448755	0.885299
H	-0.928348	1.777951	0.830328
O	-1.542015	-1.948261	-0.167048
H	-2.018132	-2.772992	-0.323313
O	-3.252848	0.070814	-0.076954
H	-3.697385	0.078354	0.779824
O	0.448180	-1.267472	-1.965016
H	1.230694	-1.353446	-1.386717
O	0.360059	1.393689	-1.908234
H	0.387319	1.748655	-2.804688
H	0.352095	0.403988	-1.999580
O	0.378437	-1.541006	1.802758
H	-0.341360	-1.753370	1.174176
H	1.180953	-1.542482	1.245021
O	0.260000	1.116431	2.036324
H	0.315533	1.367879	2.965218
H	0.258108	0.123321	2.017276

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	0.991790
O1	H3	0.963941
H4	O15	0.990825
H5	O13	0.992738
H6	O17	0.980984
O7	H8	0.976820
O7	H11	0.978559
O9	H12	0.977013
O9	H10	0.979019
O13	H14	0.965032
O15	H16	0.965266
O17	H18	0.976806
O19	H20	0.964559
O19	H21	0.993939
O22	H24	0.977295
O22	H23	0.978939
O25	H26	0.963926
O25	H27	0.993294

Solvation input


CPCM Dielectric	-0.06160161Eh
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	-686.59961902	Eh
Nuclear Repulsion	619.07271591	Eh
Electronic Energy	-1305.67233493	Eh
One Electron Energy	-2180.61597711	Eh
Two Electron Energy	874.94364218	Eh
Potential Energy	-1368.81707674	Eh
Kinetic Energy	682.21745772	Eh
Virial Ratio	2.00642341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08371	-0.03266	0.05105
y	-0.80080	-0.09547	-0.89627
z	0.58891	0.01229	0.60120
μ [Debye]			2.74626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59961902	Eh
Dispersion correction	-0.01089196	Eh
Final Single Point Energy	-686.52514105	Eh
CPCM Dielectric	-0.06160161	Eh
Nuclear Repulsion	619.07271591	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.468673	-1.211544	-0.027531
H	2.521947	-0.227135	0.036422
H	3.376418	-1.529698	-0.031298
H	-2.634395	0.832545	-0.029068
H	-2.213509	-1.217926	-0.131851
H	-0.294714	-1.549428	-1.411080
O	2.305963	1.473739	0.143708
H	1.731920	1.578634	-0.636654
O	-1.476601	2.055440	0.060306
H	-0.888377	1.882197	-0.701763
H	1.673652	1.462664	0.887116
H	-0.938580	1.784836	0.828865
O	-1.524781	-1.931771	-0.163906
H	-1.998936	-2.757617	-0.302039
O	-3.263619	0.070761	-0.079811
H	-3.696669	0.056948	0.779613
O	0.450113	-1.280486	-1.987284
H	1.230200	-1.369202	-1.409895
O	0.355978	1.391757	-1.899857
H	0.389118	1.752030	-2.790975
H	0.350409	0.405540	-1.999352
O	0.378389	-1.555613	1.817010
H	-0.340608	-1.759965	1.186665
H	1.179522	-1.560656	1.261683
O	0.258230	1.116847	2.028420
H	0.309715	1.373279	2.954102
H	0.257355	0.126725	2.016624

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	0.987922
O1	H3	0.961892
H4	O15	0.989350
H5	O13	0.992446
H6	O17	0.979341
O7	H8	0.974419
O7	H11	0.976010
O9	H12	0.976410
O9	H10	0.978146
O13	H14	0.962250
O15	H16	0.962462
O17	H18	0.974569
O19	H20	0.961762
O19	H21	0.991239
O22	H24	0.974796
O22	H23	0.977779
O25	H26	0.961923
O25	H27	0.990193

Solvation input


CPCM Dielectric	-0.06164613Eh
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	-686.59924444	Eh
Nuclear Repulsion	618.02244186	Eh
Electronic Energy	-1304.62168630	Eh
One Electron Energy	-2178.48891219	Eh
Two Electron Energy	873.86722589	Eh
Potential Energy	-1368.85754373	Eh
Kinetic Energy	682.25829929	Eh
Virial Ratio	2.00636261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09138	-0.04083	0.05054
y	-0.81113	-0.09590	-0.90703
z	0.60347	0.01179	0.61526
μ [Debye]			2.78881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59924444	Eh
Dispersion correction	-0.01084422	Eh
Final Single Point Energy	-686.52535319	Eh
CPCM Dielectric	-0.06164613	Eh
Nuclear Repulsion	618.02244186	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.466673	-1.218289	-0.028681
H	2.523697	-0.235465	0.034897
H	3.372860	-1.539703	-0.032084
H	-2.644836	0.834687	-0.032805
H	-2.208951	-1.213164	-0.131214
H	-0.293336	-1.549761	-1.423465
O	2.311969	1.479436	0.145501
H	1.736993	1.580095	-0.634592
O	-1.483560	2.060092	0.060919
H	-0.896288	1.887469	-0.701336
H	1.679817	1.464321	0.888904
H	-0.945877	1.787354	0.828568
O	-1.516045	-1.922930	-0.167246
H	-1.989009	-2.753304	-0.286102
O	-3.271345	0.070486	-0.081269
H	-3.690639	0.043863	0.785712
O	0.452489	-1.287264	-2.000775
H	1.231490	-1.374178	-1.421943
O	0.353010	1.391632	-1.897363
H	0.392686	1.757687	-2.785850
H	0.353728	0.407039	-2.003806
O	0.375613	-1.562611	1.823903
H	-0.343004	-1.755351	1.188801
H	1.178049	-1.565852	1.270882
O	0.255634	1.117890	2.026667
H	0.304540	1.380157	2.950708
H	0.260454	0.128574	2.021279

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	0.986528
O1	H3	0.961506
H4	O15	0.989376
H5	O13	0.992565
H6	O17	0.979003
O7	H8	0.974307
O7	H11	0.975957
O9	H12	0.976101
O9	H10	0.977609
O13	H14	0.962986
O15	H16	0.963417
O17	H18	0.974394
O19	H21	0.990330
O19	H20	0.961759
O22	H24	0.974549
O22	H23	0.978220
O25	H26	0.961784
O25	H27	0.989342

Solvation input


CPCM Dielectric	-0.06210988Eh
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	-686.59899853	Eh
Nuclear Repulsion	617.22845424	Eh
Electronic Energy	-1303.82745277	Eh
One Electron Energy	-2176.89959377	Eh
Two Electron Energy	873.07214100	Eh
Potential Energy	-1368.86159995	Eh
Kinetic Energy	682.26260142	Eh
Virial Ratio	2.00635591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11112	-0.04586	0.06525
y	-0.80940	-0.09621	-0.90561
z	0.62697	0.01071	0.63767
μ [Debye]			2.82015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59899853	Eh
Dispersion correction	-0.01081611	Eh
Final Single Point Energy	-686.52540244	Eh
CPCM Dielectric	-0.06210988	Eh
Nuclear Repulsion	617.22845424	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.467499	-1.225266	-0.029923
H	2.524831	-0.242903	0.035196
H	3.373653	-1.547250	-0.032636
H	-2.648919	0.835022	-0.031703
H	-2.204263	-1.211823	-0.131478
H	-0.291288	-1.549056	-1.429174
O	2.312802	1.478180	0.145748
H	1.737876	1.577980	-0.634582
O	-1.487875	2.061731	0.061058
H	-0.901724	1.889086	-0.701887
H	1.681638	1.463083	0.889985
H	-0.950861	1.787731	0.828586
O	-1.511679	-1.921117	-0.169230
H	-1.985904	-2.751712	-0.278039
O	-3.273046	0.068136	-0.077761
H	-3.688509	0.038489	0.789276
O	0.454486	-1.287693	-2.006625
H	1.234371	-1.375139	-1.429090
O	0.353643	1.394136	-1.898550
H	0.396183	1.761688	-2.786355
H	0.353630	0.410297	-2.006095
O	0.372773	-1.561638	1.825233
H	-0.344318	-1.750281	1.187358
H	1.177773	-1.566157	1.275989
O	0.255124	1.121201	2.028089
H	0.300695	1.383919	2.952155
H	0.258222	0.132263	2.022695

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	0.986187
O1	H3	0.961663
H4	O15	0.989833
H5	O13	0.992066
H6	O17	0.978744
O7	H8	0.974379
O7	H11	0.975953
O9	H12	0.975991
O9	H10	0.977479
O13	H14	0.962609
O15	H16	0.961895
O17	H18	0.974379
O19	H20	0.961822
O19	H21	0.989700
O22	H24	0.974533
O22	H23	0.978105
O25	H26	0.961767
O25	H27	0.988958

Solvation input


CPCM Dielectric	-0.06220703Eh
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	-686.59886722	Eh
Nuclear Repulsion	616.86574200	Eh
Electronic Energy	-1303.46460922	Eh
One Electron Energy	-2176.17116374	Eh
Two Electron Energy	872.70655452	Eh
Potential Energy	-1368.86583663	Eh
Kinetic Energy	682.26696941	Eh
Virial Ratio	2.00634927

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11290	-0.04878	0.06412
y	-0.80747	-0.09592	-0.90339
z	0.63603	0.01012	0.64615
μ [Debye]			2.82784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59886722	Eh
Dispersion correction	-0.0108033	Eh
Final Single Point Energy	-686.52542374	Eh
CPCM Dielectric	-0.06220703	Eh
Nuclear Repulsion	616.865742	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.471487	-1.234398	-0.030082
H	2.526042	-0.251696	0.033541
H	3.378787	-1.554159	-0.032044
H	-2.649541	0.833341	-0.027245
H	-2.203753	-1.212770	-0.133798
H	-0.288501	-1.546474	-1.431628
O	2.308776	1.469837	0.145271
H	1.735457	1.572260	-0.635885
O	-1.491569	2.059699	0.059950
H	-0.905501	1.889434	-0.703199
H	1.678431	1.457844	0.890225
H	-0.954906	1.788735	0.828343
O	-1.511109	-1.921581	-0.171409
H	-1.984537	-2.751766	-0.277049
O	-3.274705	0.066337	-0.072558
H	-3.680236	0.031549	0.800641
O	0.457701	-1.283868	-2.007536
H	1.238369	-1.374720	-1.431628
O	0.356546	1.398859	-1.902835
H	0.399786	1.766635	-2.790613
H	0.357544	0.415097	-2.010199
O	0.368505	-1.553625	1.822564
H	-0.347272	-1.743293	1.184309
H	1.175661	-1.562787	1.276689
O	0.252942	1.127248	2.032336
H	0.297251	1.389102	2.956972
H	0.255158	0.138067	2.025152

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	0.986269
O1	H3	0.962000
H4	O15	0.990545
H5	O13	0.991758
H6	O17	0.978493
O7	H8	0.974366
O7	H11	0.975928
O9	H12	0.975631
O9	H10	0.977171
O13	H14	0.961510
O15	H16	0.963401
O17	H18	0.974354
O19	H21	0.989604
O19	H20	0.961914
O22	H24	0.974456
O22	H23	0.977589
O25	H26	0.962020
O25	H27	0.989210

Solvation input


CPCM Dielectric	-0.06220261Eh
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	-686.59880418	Eh
Nuclear Repulsion	616.72436765	Eh
Electronic Energy	-1303.32317183	Eh
One Electron Energy	-2175.88802350	Eh
Two Electron Energy	872.56485167	Eh
Potential Energy	-1368.86182670	Eh
Kinetic Energy	682.26302251	Eh
Virial Ratio	2.00635500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12576	-0.05065	0.07511
y	-0.80957	-0.09553	-0.90510
z	0.64190	0.00897	0.65087
μ [Debye]			2.84009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59880418	Eh
Dispersion correction	-0.01079849	Eh
Final Single Point Energy	-686.52541531	Eh
CPCM Dielectric	-0.06220261	Eh
Nuclear Repulsion	616.72436765	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.473043	-1.236555	-0.030673
H	2.527291	-0.253868	0.034659
H	3.380548	-1.555996	-0.032334
H	-2.648557	0.832395	-0.024263
H	-2.205416	-1.214661	-0.133616
H	-0.287207	-1.545006	-1.433337
O	2.307148	1.466570	0.144972
H	1.733611	1.568617	-0.636330
O	-1.492390	2.059415	0.059655
H	-0.906383	1.888639	-0.703476
H	1.676475	1.454401	0.889867
H	-0.955522	1.788749	0.828157
O	-1.511030	-1.921821	-0.173659
H	-1.983292	-2.754070	-0.274946
O	-3.273343	0.065174	-0.068545
H	-3.680223	0.032612	0.802643
O	0.459486	-1.282418	-2.008690
H	1.239501	-1.373661	-1.431834
O	0.357328	1.400296	-1.904315
H	0.401772	1.768716	-2.791899
H	0.359204	0.416469	-2.012489
O	0.367001	-1.550609	1.821492
H	-0.348391	-1.740034	1.182291
H	1.174312	-1.560049	1.275813
O	0.251509	1.129011	2.033887
H	0.296164	1.390987	2.958565
H	0.254174	0.139605	2.026704

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	0.986349
O1	H3	0.962087
H4	O15	0.990427
H5	O13	0.991892
H6	O17	0.978537
O7	H8	0.974572
O7	H11	0.976097
O9	H12	0.975747
O9	H10	0.977209
O13	H14	0.962252
O15	H16	0.962071
O17	H18	0.974429
O19	H21	0.989758
O19	H20	0.962036
O22	H24	0.974477
O22	H23	0.977878
O25	H26	0.962110
O25	H27	0.989436

Solvation input


CPCM Dielectric	-0.06221544Eh
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	-686.59881459	Eh
Nuclear Repulsion	616.72220067	Eh
Electronic Energy	-1303.32101525	Eh
One Electron Energy	-2175.88500956	Eh
Two Electron Energy	872.56399431	Eh
Potential Energy	-1368.86069928	Eh
Kinetic Energy	682.26188470	Eh
Virial Ratio	2.00635669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12532	-0.05148	0.07383
y	-0.81096	-0.09516	-0.90612
z	0.64585	0.00904	0.65489
μ [Debye]			2.84793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59881459	Eh
Dispersion correction	-0.01079848	Eh
Final Single Point Energy	-686.52542012	Eh
CPCM Dielectric	-0.06221544	Eh
Nuclear Repulsion	616.72220067	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF1_orca
O	2.473043	-1.236555	-0.030673
H	2.527291	-0.253868	0.034659
H	3.380548	-1.555996	-0.032334
H	-2.648557	0.832395	-0.024263
H	-2.205416	-1.214661	-0.133616
H	-0.287207	-1.545006	-1.433337
O	2.307148	1.466570	0.144972
H	1.733611	1.568617	-0.636330
O	-1.492390	2.059415	0.059655
H	-0.906383	1.888639	-0.703476
H	1.676475	1.454401	0.889867
H	-0.955522	1.788749	0.828157
O	-1.511030	-1.921821	-0.173659
H	-1.983292	-2.754070	-0.274946
O	-3.273343	0.065174	-0.068545
H	-3.680223	0.032612	0.802643
O	0.459486	-1.282418	-2.008690
H	1.239501	-1.373661	-1.431834
O	0.357328	1.400296	-1.904315
H	0.401772	1.768716	-2.791899
H	0.359204	0.416469	-2.012489
O	0.367001	-1.550609	1.821492
H	-0.348391	-1.740034	1.182291
H	1.174312	-1.560049	1.275813
O	0.251509	1.129011	2.033887
H	0.296164	1.390987	2.958565
H	0.254174	0.139605	2.026704

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	0.986349
O1	H3	0.962087
H4	O15	0.990427
H5	O13	0.991892
H6	O17	0.978537
O7	H8	0.974572
O7	H11	0.976097
O9	H12	0.975747
O9	H10	0.977209
O13	H14	0.962252
O15	H16	0.962071
O17	H18	0.974429
O19	H21	0.989758
O19	H20	0.962036
O22	H24	0.974477
O22	H23	0.977878
O25	H26	0.962110
O25	H27	0.989436

Solvation input


CPCM Dielectric	-0.06220896Eh
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	-686.59884994	Eh
Nuclear Repulsion	616.72220067	Eh
Electronic Energy	-1303.32105061	Eh
One Electron Energy	-2175.88523889	Eh
Two Electron Energy	872.56418829	Eh
Potential Energy	-1368.86107084	Eh
Kinetic Energy	682.26222090	Eh
Virial Ratio	2.00635625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12532	-0.05222	0.07310
y	-0.81096	-0.09498	-0.90593
z	0.64585	0.00847	0.65432
μ [Debye]			2.84657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59884994	Eh
Dispersion correction	-0.01079848	Eh
Final Single Point Energy	-686.52545548	Eh
CPCM Dielectric	-0.06220896	Eh
Nuclear Repulsion	616.72220067	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497115
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