/9H2O/9Agua-solo/gas CONF12

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.354521	-2.220311	-1.067006
H	1.145790	-2.041500	-0.527506
H	-0.374977	-2.293113	-0.430398
H	-2.679935	1.080162	-0.226962
H	-2.408186	-2.208738	1.199044
H	2.292732	1.392129	-0.187916
O	-2.008449	2.575114	0.571238
H	-2.021860	2.478227	1.526612
O	0.580177	1.634851	-0.041398
H	0.271568	1.154933	-0.837767
H	-1.067104	2.501559	0.330247
H	0.429268	1.011392	0.711203
O	-1.741664	-1.655667	0.787888
H	-2.229971	-0.964656	0.252981
O	-2.822836	0.216747	-0.666036
H	-2.200478	0.218280	-1.408633
O	3.199255	1.005964	-0.173879
H	3.693999	1.531280	0.456905
O	-0.354673	0.070120	-2.126111
H	-0.055976	0.179734	-3.030461
H	-0.048172	-0.828998	-1.823773
O	0.218070	-0.131293	1.974594
H	1.004528	-0.679821	1.855492
H	-0.525162	-0.702651	1.701986
O	2.478855	-1.436586	0.622668
H	3.226655	-2.015792	0.771922
H	2.843028	-0.573664	0.307488

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	0.974238
O1	H3	0.970947
H4	O15	0.979128
H5	O13	0.958743
H6	O17	0.985446
O7	H11	0.974483
O7	H8	0.960368
O9	H12	0.988880
O9	H10	0.979676
O13	H14	1.001032
O15	H16	0.968908
O17	H18	0.958445
O19	H21	0.996877
O19	H20	0.958689
O22	H23	0.966222
O22	H24	0.976299
O25	H26	0.957581
O25	H27	0.988228

Total SCF energy

	Value	Units
Total Energy	-686.55012039	Eh
Nuclear Repulsion	615.65551501	Eh
Electronic Energy	-1302.20563539	Eh
One Electron Energy	-2173.78654491	Eh
Two Electron Energy	871.58090952	Eh
Potential Energy	-1368.92664596	Eh
Kinetic Energy	682.37652557	Eh
Virial Ratio	2.00611626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23958	-0.16047	1.07911
y	-0.73174	0.09912	-0.63262
z	0.72961	-0.14764	0.58197
μ [Debye]			3.50673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55012039	Eh
Dispersion correction	-0.01093478	Eh
Final Single Point Energy	-686.47849957	Eh
Nuclear Repulsion	615.65551501	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.355871	-2.217818	-1.067816
H	1.146364	-2.040749	-0.526956
H	-0.374169	-2.293806	-0.432119
H	-2.678664	1.079232	-0.225796
H	-2.408350	-2.209382	1.200247
H	2.291260	1.393265	-0.187962
O	-2.008120	2.578297	0.567851
H	-2.024494	2.482341	1.522312
O	0.579165	1.634780	-0.038523
H	0.269124	1.156490	-0.835213
H	-1.067144	2.498005	0.329382
H	0.425414	1.011111	0.713497
O	-1.742273	-1.657794	0.786783
H	-2.230217	-0.959834	0.259551
O	-2.821273	0.216261	-0.665414
H	-2.198322	0.218709	-1.407572
O	3.197176	1.005633	-0.173983
H	3.692247	1.530125	0.457454
O	-0.349315	0.072241	-2.126334
H	-0.053356	0.178939	-3.031775
H	-0.056894	-0.832866	-1.826534
O	0.220987	-0.133102	1.973308
H	1.006648	-0.682820	1.854016
H	-0.523691	-0.702989	1.701839
O	2.479452	-1.436433	0.621989
H	3.226678	-2.017638	0.769886
H	2.844899	-0.572497	0.310308

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	0.974044
O1	H3	0.971001
H4	O15	0.978938
H5	O13	0.958572
H6	O17	0.985463
O7	H11	0.974038
O7	H8	0.959412
O9	H12	0.989008
O9	H10	0.979593
O13	H14	1.001604
O15	H16	0.968954
O17	H18	0.958593
O19	H20	0.958540
O19	H21	0.997301
O22	H23	0.966273
O22	H24	0.976223
O25	H26	0.958133
O25	H27	0.988475

Total SCF energy

	Value	Units
Total Energy	-686.55014177	Eh
Nuclear Repulsion	615.73053586	Eh
Electronic Energy	-1302.28067763	Eh
One Electron Energy	-2173.93844123	Eh
Two Electron Energy	871.65776360	Eh
Potential Energy	-1368.92809051	Eh
Kinetic Energy	682.37794874	Eh
Virial Ratio	2.00611420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21857	-0.15266	1.06591
y	-0.73955	0.09941	-0.64014
z	0.73984	-0.15027	0.58957
μ [Debye]			3.49766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55014177	Eh
Dispersion correction	-0.01093635	Eh
Final Single Point Energy	-686.47850185	Eh
Nuclear Repulsion	615.73053586	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.354755	-2.216480	-1.068026
H	1.145791	-2.040563	-0.527602
H	-0.374803	-2.293134	-0.431882
H	-2.677172	1.079292	-0.224132
H	-2.409511	-2.209949	1.202753
H	2.287750	1.393215	-0.186398
O	-2.007387	2.580823	0.563701
H	-2.026840	2.490425	1.517870
O	0.574798	1.634640	-0.036729
H	0.268718	1.153727	-0.833385
H	-1.066158	2.497701	0.328348
H	0.425083	1.010061	0.715709
O	-1.743961	-1.657551	0.789951
H	-2.231006	-0.964292	0.254969
O	-2.819846	0.216042	-0.662625
H	-2.198771	0.219316	-1.406389
O	3.193656	1.005234	-0.173174
H	3.688549	1.528756	0.459400
O	-0.350571	0.071014	-2.127316
H	-0.052973	0.180183	-3.031794
H	-0.045734	-0.828812	-1.823487
O	0.224491	-0.134640	1.972159
H	1.010225	-0.684066	1.851179
H	-0.520810	-0.704464	1.703149
O	2.479628	-1.436794	0.622315
H	3.227405	-2.018893	0.766745
H	2.843693	-0.573084	0.307122

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	0.974034
O1	H3	0.970984
H4	O15	0.978689
H5	O13	0.958387
H6	O17	0.985581
O7	H11	0.973762
O7	H8	0.958639
O9	H12	0.989281
O9	H10	0.979604
O13	H14	1.002011
O15	H16	0.968984
O17	H18	0.958720
O19	H21	0.997459
O19	H20	0.958417
O22	H23	0.966376
O22	H24	0.975981
O25	H26	0.958577
O25	H27	0.988881

Total SCF energy

	Value	Units
Total Energy	-686.55021013	Eh
Nuclear Repulsion	615.84734650	Eh
Electronic Energy	-1302.39755663	Eh
One Electron Energy	-2174.17205533	Eh
Two Electron Energy	871.77449870	Eh
Potential Energy	-1368.92965142	Eh
Kinetic Energy	682.37944129	Eh
Virial Ratio	2.00611210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23382	-0.15220	1.08162
y	-0.74010	0.09858	-0.64152
z	0.73386	-0.14814	0.58572
μ [Debye]			3.52616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55021013	Eh
Dispersion correction	-0.0109403	Eh
Final Single Point Energy	-686.47851972	Eh
Nuclear Repulsion	615.8473465	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.354882	-2.215710	-1.068583
H	1.145733	-2.038226	-0.528345
H	-0.374695	-2.292642	-0.432561
H	-2.676637	1.080637	-0.226127
H	-2.409647	-2.210697	1.204408
H	2.284133	1.392071	-0.184052
O	-2.007144	2.582671	0.558497
H	-2.029821	2.500672	1.513773
O	0.571336	1.634176	-0.033223
H	0.266938	1.154147	-0.831099
H	-1.064728	2.499228	0.326236
H	0.425041	1.006759	0.718023
O	-1.744221	-1.658871	0.790577
H	-2.230878	-0.962677	0.258777
O	-2.817741	0.215075	-0.660874
H	-2.197598	0.217095	-1.405391
O	3.190509	1.005127	-0.172191
H	3.684771	1.527905	0.461455
O	-0.348090	0.071676	-2.126202
H	-0.050838	0.181423	-3.030752
H	-0.047745	-0.830509	-1.824052
O	0.227481	-0.137951	1.971839
H	1.013658	-0.686179	1.847613
H	-0.518052	-0.707841	1.704030
O	2.480559	-1.437865	0.620541
H	3.229001	-2.018987	0.763854
H	2.842788	-0.572798	0.306268

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	0.974065
O1	H3	0.970940
H4	O15	0.978832
H5	O13	0.958415
H6	O17	0.985588
O7	H11	0.974195
O7	H8	0.959057
O9	H12	0.989659
O9	H10	0.979639
O13	H14	1.002164
O15	H16	0.968962
O17	H18	0.958697
O19	H21	0.997717
O19	H20	0.958443
O22	H23	0.966468
O22	H24	0.975867
O25	H26	0.958335
O25	H27	0.989100

Total SCF energy

	Value	Units
Total Energy	-686.55029390	Eh
Nuclear Repulsion	615.98014454	Eh
Electronic Energy	-1302.53043845	Eh
One Electron Energy	-2174.44384085	Eh
Two Electron Energy	871.91340240	Eh
Potential Energy	-1368.92900596	Eh
Kinetic Energy	682.37871205	Eh
Virial Ratio	2.00611329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22880	-0.14887	1.07993
y	-0.73021	0.09647	-0.63373
z	0.73356	-0.14748	0.58608
μ [Debye]			3.51409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5502939	Eh
Dispersion correction	-0.010944	Eh
Final Single Point Energy	-686.47852916	Eh
Nuclear Repulsion	615.98014454	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.354318	-2.214162	-1.069276
H	1.145476	-2.038587	-0.528641
H	-0.375458	-2.292375	-0.433660
H	-2.672930	1.081354	-0.224159
H	-2.408686	-2.211848	1.207290
H	2.277815	1.391770	-0.181073
O	-2.006690	2.591821	0.545474
H	-2.039425	2.523180	1.502242
O	0.566463	1.631579	-0.026952
H	0.261390	1.155043	-0.826802
H	-1.062201	2.496301	0.322006
H	0.418024	1.001791	0.722760
O	-1.743464	-1.660113	0.792885
H	-2.229615	-0.961581	0.263158
O	-2.814203	0.214383	-0.656878
H	-2.194706	0.215001	-1.401850
O	3.184425	1.005420	-0.169651
H	3.677095	1.526511	0.466560
O	-0.344727	0.072899	-2.124474
H	-0.046347	0.184553	-3.028453
H	-0.046822	-0.830963	-1.823486
O	0.236200	-0.145393	1.970965
H	1.020394	-0.695557	1.841727
H	-0.512830	-0.712309	1.706584
O	2.482028	-1.439218	0.615093
H	3.230760	-2.019745	0.756923
H	2.842705	-0.572032	0.304145

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	0.974189
O1	H3	0.970926
H4	O15	0.979205
H5	O13	0.958469
H6	O17	0.985565
O7	H11	0.975255
O7	H8	0.959785
O9	H12	0.990321
O9	H10	0.979753
O13	H14	1.002447
O15	H16	0.968896
O17	H18	0.958657
O19	H20	0.958475
O19	H21	0.998152
O22	H23	0.966614
O22	H24	0.975878
O25	H26	0.957981
O25	H27	0.989337

Total SCF energy

	Value	Units
Total Energy	-686.55045452	Eh
Nuclear Repulsion	616.22345752	Eh
Electronic Energy	-1302.77391205	Eh
One Electron Energy	-2174.93508514	Eh
Two Electron Energy	872.16117309	Eh
Potential Energy	-1368.92671737	Eh
Kinetic Energy	682.37626285	Eh
Virial Ratio	2.00611714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21187	-0.13901	1.07286
y	-0.72742	0.09441	-0.63301
z	0.74155	-0.14898	0.59257
μ [Debye]			3.50627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55045452	Eh
Dispersion correction	-0.01095196	Eh
Final Single Point Energy	-686.47853583	Eh
Nuclear Repulsion	616.22345752	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.353534	-2.214318	-1.069698
H	1.145896	-2.040614	-0.530048
H	-0.375507	-2.292775	-0.433187
H	-2.670951	1.082837	-0.223686
H	-2.407499	-2.212783	1.208457
H	2.272150	1.392785	-0.176070
O	-2.006230	2.597928	0.534157
H	-2.048024	2.543852	1.491603
O	0.561207	1.629517	-0.022949
H	0.260571	1.149572	-0.822548
H	-1.059844	2.495936	0.320354
H	0.418157	0.999335	0.727953
O	-1.741740	-1.661271	0.794642
H	-2.227418	-0.960677	0.267098
O	-2.811788	0.214443	-0.654002
H	-2.193739	0.214089	-1.400199
O	3.179387	1.007507	-0.167271
H	3.671527	1.525907	0.471579
O	-0.344504	0.073497	-2.122671
H	-0.043812	0.187260	-3.025624
H	-0.047112	-0.831042	-1.822700
O	0.241249	-0.151756	1.970938
H	1.024923	-0.701757	1.837246
H	-0.509085	-0.717994	1.708683
O	2.483030	-1.440297	0.609772
H	3.232817	-2.019845	0.750267
H	2.841786	-0.571604	0.300374

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	0.974286
O1	H3	0.970980
H4	O15	0.979344
H5	O13	0.958459
H6	O17	0.985695
O7	H11	0.975582
O7	H8	0.959882
O9	H12	0.990680
O9	H10	0.979841
O13	H14	1.002506
O15	H16	0.968914
O17	H18	0.958681
O19	H20	0.958479
O19	H21	0.998306
O22	H23	0.966706
O22	H24	0.975912
O25	H26	0.958016
O25	H27	0.989475

Total SCF energy

	Value	Units
Total Energy	-686.55059413	Eh
Nuclear Repulsion	616.40873172	Eh
Electronic Energy	-1302.95932586	Eh
One Electron Energy	-2175.31224536	Eh
Two Electron Energy	872.35291950	Eh
Potential Energy	-1368.92603370	Eh
Kinetic Energy	682.37543957	Eh
Virial Ratio	2.00611856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21237	-0.13661	1.07576
y	-0.72250	0.09272	-0.62978
z	0.75222	-0.15185	0.60037
μ [Debye]			3.51681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55059413	Eh
Dispersion correction	-0.01095692	Eh
Final Single Point Energy	-686.47854222	Eh
Nuclear Repulsion	616.40873172	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.351663	-2.217888	-1.070440
H	1.146353	-2.043105	-0.534478
H	-0.375370	-2.293056	-0.431108
H	-2.669491	1.087225	-0.225333
H	-2.405753	-2.213537	1.208674
H	2.266237	1.394252	-0.171514
O	-2.006085	2.605070	0.519743
H	-2.055131	2.571707	1.477217
O	0.556036	1.624890	-0.015722
H	0.256127	1.145128	-0.816095
H	-1.058744	2.496713	0.314431
H	0.416418	0.993038	0.734401
O	-1.738209	-1.661474	0.798501
H	-2.222645	-0.962373	0.268279
O	-2.809324	0.215783	-0.649830
H	-2.194283	0.213284	-1.398590
O	3.174827	1.011480	-0.163030
H	3.664362	1.527230	0.480020
O	-0.344613	0.073707	-2.118337
H	-0.040818	0.190996	-3.019829
H	-0.048028	-0.831915	-1.821331
O	0.246989	-0.160533	1.975365
H	1.030269	-0.709044	1.832846
H	-0.504317	-0.725413	1.712598
O	2.485070	-1.443032	0.601445
H	3.237691	-2.019471	0.740846
H	2.839746	-0.571920	0.293760

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	0.974339
O1	H3	0.971068
H4	O15	0.979368
H5	O13	0.958452
H6	O17	0.985963
O7	H11	0.975371
O7	H8	0.959310
O9	H12	0.990664
O9	H10	0.980160
O13	H14	1.002275
O15	H16	0.968981
O17	H18	0.958726
O19	H20	0.958507
O19	H21	0.998162
O22	H23	0.966801
O22	H24	0.976011
O25	H26	0.958203
O25	H27	0.989597

Total SCF energy

	Value	Units
Total Energy	-686.55071628	Eh
Nuclear Repulsion	616.52193321	Eh
Electronic Energy	-1303.07264949	Eh
One Electron Energy	-2175.54224477	Eh
Two Electron Energy	872.46959527	Eh
Potential Energy	-1368.92869737	Eh
Kinetic Energy	682.37798109	Eh
Virial Ratio	2.00611499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20685	-0.13605	1.07081
y	-0.70440	0.08937	-0.61503
z	0.74031	-0.14824	0.59207
μ [Debye]			3.48090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55071628	Eh
Dispersion correction	-0.01096	Eh
Final Single Point Energy	-686.47854753	Eh
Nuclear Repulsion	616.52193321	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.349535	-2.222138	-1.072434
H	1.145812	-2.047152	-0.538972
H	-0.375700	-2.295686	-0.430844
H	-2.670874	1.089388	-0.225757
H	-2.404048	-2.214056	1.207724
H	2.263400	1.395503	-0.166982
O	-2.006496	2.610522	0.508949
H	-2.060794	2.590604	1.465941
O	0.553246	1.621064	-0.011364
H	0.253632	1.140798	-0.811767
H	-1.058642	2.497526	0.309711
H	0.414183	0.989414	0.738762
O	-1.735632	-1.662331	0.798439
H	-2.219941	-0.957738	0.275643
O	-2.809849	0.216645	-0.647723
H	-2.196076	0.213832	-1.397379
O	3.173314	1.015615	-0.160640
H	3.660954	1.528707	0.485983
O	-0.346049	0.072477	-2.116061
H	-0.038922	0.193566	-3.015941
H	-0.044036	-0.831179	-1.819857
O	0.250707	-0.166748	1.979239
H	1.033575	-0.714802	1.833613
H	-0.501072	-0.731124	1.716330
O	2.487107	-1.444952	0.592946
H	3.241460	-2.018892	0.733654
H	2.840177	-0.571113	0.291290

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	0.974299
O1	H3	0.971088
H4	O15	0.979311
H5	O13	0.958486
H6	O17	0.986052
O7	H11	0.975136
O7	H8	0.958738
O9	H12	0.990459
O9	H10	0.980341
O13	H14	1.002159
O15	H16	0.968870
O17	H18	0.958737
O19	H20	0.958527
O19	H21	0.997769
O22	H23	0.966671
O22	H24	0.976121
O25	H26	0.958256
O25	H27	0.989570

Total SCF energy

	Value	Units
Total Energy	-686.55070963	Eh
Nuclear Repulsion	616.42880030	Eh
Electronic Energy	-1302.97950993	Eh
One Electron Energy	-2175.35561522	Eh
Two Electron Energy	872.37610529	Eh
Potential Energy	-1368.93048170	Eh
Kinetic Energy	682.37977207	Eh
Virial Ratio	2.00611234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20802	-0.13882	1.06920
y	-0.68480	0.08605	-0.59875
z	0.75616	-0.15161	0.60455
μ [Debye]			3.47324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55070963	Eh
Dispersion correction	-0.01095558	Eh
Final Single Point Energy	-686.478546	Eh
Nuclear Repulsion	616.4288003	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.349202	-2.223575	-1.073783
H	1.145319	-2.049617	-0.539944
H	-0.376198	-2.297269	-0.432399
H	-2.671540	1.089134	-0.223376
H	-2.403289	-2.214301	1.207377
H	2.263225	1.396588	-0.164150
O	-2.006661	2.614554	0.503179
H	-2.065814	2.601060	1.460079
O	0.552715	1.619816	-0.009575
H	0.254795	1.137507	-0.809326
H	-1.058060	2.497364	0.308927
H	0.413871	0.989444	0.741599
O	-1.735084	-1.661389	0.799308
H	-2.219574	-0.959564	0.273292
O	-2.811581	0.217095	-0.646205
H	-2.197705	0.214348	-1.395627
O	3.173616	1.018069	-0.159213
H	3.660209	1.529534	0.489455
O	-0.345081	0.072490	-2.115364
H	-0.037050	0.194040	-3.014808
H	-0.048505	-0.833620	-1.821149
O	0.253180	-0.169044	1.981289
H	1.035157	-0.718182	1.835999
H	-0.499535	-0.732737	1.719576
O	2.488660	-1.444585	0.590085
H	3.243332	-2.018406	0.729256
H	2.841367	-0.570998	0.288007

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	0.974191
O1	H3	0.971087
H4	O15	0.979208
H5	O13	0.958504
H6	O17	0.985958
O7	H11	0.975352
O7	H8	0.958822
O9	H12	0.990408
O9	H10	0.980296
O13	H14	1.001989
O15	H16	0.968754
O17	H18	0.958718
O19	H20	0.958466
O19	H21	0.997775
O22	H23	0.966514
O22	H24	0.976127
O25	H26	0.958211
O25	H27	0.989347

Total SCF energy

	Value	Units
Total Energy	-686.55065287	Eh
Nuclear Repulsion	616.27467951	Eh
Electronic Energy	-1302.82533239	Eh
One Electron Energy	-2175.05058134	Eh
Two Electron Energy	872.22524895	Eh
Potential Energy	-1368.93100978	Eh
Kinetic Energy	682.38035691	Eh
Virial Ratio	2.00611140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20033	-0.13790	1.06243
y	-0.69297	0.08788	-0.60509
z	0.76023	-0.15244	0.60779
μ [Debye]			3.47056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55065287	Eh
Dispersion correction	-0.01094822	Eh
Final Single Point Energy	-686.47855069	Eh
Nuclear Repulsion	616.27467951	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF12_orca
O	0.349202	-2.223575	-1.073783
H	1.145319	-2.049617	-0.539944
H	-0.376198	-2.297269	-0.432399
H	-2.671540	1.089134	-0.223376
H	-2.403289	-2.214301	1.207377
H	2.263225	1.396588	-0.164150
O	-2.006661	2.614554	0.503179
H	-2.065814	2.601060	1.460079
O	0.552715	1.619816	-0.009575
H	0.254795	1.137507	-0.809326
H	-1.058060	2.497364	0.308927
H	0.413871	0.989444	0.741599
O	-1.735084	-1.661389	0.799308
H	-2.219574	-0.959564	0.273292
O	-2.811581	0.217095	-0.646205
H	-2.197705	0.214348	-1.395627
O	3.173616	1.018069	-0.159213
H	3.660209	1.529534	0.489455
O	-0.345081	0.072490	-2.115364
H	-0.037050	0.194040	-3.014808
H	-0.048505	-0.833620	-1.821149
O	0.253180	-0.169044	1.981289
H	1.035157	-0.718182	1.835999
H	-0.499535	-0.732737	1.719576
O	2.488660	-1.444585	0.590085
H	3.243332	-2.018406	0.729256
H	2.841367	-0.570998	0.288007

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	0.974191
O1	H3	0.971087
H4	O15	0.979208
H5	O13	0.958504
H6	O17	0.985958
O7	H11	0.975352
O7	H8	0.958822
O9	H12	0.990408
O9	H10	0.980296
O13	H14	1.001989
O15	H16	0.968754
O17	H18	0.958718
O19	H20	0.958466
O19	H21	0.997775
O22	H23	0.966514
O22	H24	0.976127
O25	H26	0.958211
O25	H27	0.989347

Total SCF energy

	Value	Units
Total Energy	-686.55065293	Eh
Nuclear Repulsion	616.27467951	Eh
Electronic Energy	-1302.82533244	Eh
One Electron Energy	-2175.05047791	Eh
Two Electron Energy	872.22514547	Eh
Potential Energy	-1368.93099894	Eh
Kinetic Energy	682.38034601	Eh
Virial Ratio	2.00611141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20033	-0.13788	1.06245
y	-0.69297	0.08801	-0.60496
z	0.76023	-0.15250	0.60773
μ [Debye]			3.47039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55065293	Eh
Dispersion correction	-0.01094822	Eh
Final Single Point Energy	-686.47855075	Eh
Nuclear Repulsion	616.27467951	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497267
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges