/15H2O/15-agua/water CONF108

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF108_orca
O	-0.298119	3.333010	1.281530
H	-0.401438	3.218843	-0.429954
H	2.357181	1.457416	1.441579
O	-1.569452	0.894708	1.931706
H	-1.026864	0.185820	2.336105
O	2.451814	2.978806	-1.464489
H	1.492207	3.071621	-1.597555
H	-2.469599	0.521446	1.823194
H	2.526367	2.787844	-0.509031
O	-0.372759	3.002932	-1.395488
H	-0.996760	3.600612	-1.819198
O	2.321490	2.434713	1.265991
H	2.971998	2.833892	1.851261
O	-0.890037	0.392558	-0.721514
H	-1.067552	0.579680	0.225422
H	-0.809836	1.279406	-1.129003
O	-0.952591	-2.989559	1.065048
H	-1.229791	-3.830526	1.443040
H	-0.306845	-3.215756	0.342155
O	1.530726	-0.837745	-0.895175
H	2.064621	-0.357879	-1.572189
H	0.665515	-0.370240	-0.850519
O	-4.035926	-0.263521	1.406334
H	-4.533037	0.440775	0.979080
H	-3.698912	-0.800731	0.664763
O	0.666662	-3.417391	-0.998363
H	1.060547	-2.518828	-1.032807
H	-0.031447	-3.397939	-1.682774
O	-2.724161	-1.702842	-0.666170
H	-2.166095	-0.919633	-0.839456
H	-2.193594	-2.213338	-0.020045
O	2.408314	-0.197270	1.600857
H	2.175464	-0.460333	0.682588
H	1.644204	-0.500659	2.123564
O	3.004932	0.609260	-2.626956
H	2.827608	1.494711	-2.226446
H	3.919189	0.420541	-2.396452
O	-1.474000	-3.140214	-2.785361
H	-2.012128	-2.668216	-2.123353
H	-1.131964	-2.441654	-3.350286
O	0.038779	-1.148600	2.781992
H	-0.291819	-1.873913	2.202784
H	0.637683	3.062533	1.373701
H	-0.039737	-1.474166	3.684169
H	-0.801494	2.546196	1.555928

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	H43	0.978457
O1	H45	0.973528
H2	O10	0.989796
H3	O12	0.993587
O4	H5	0.980032
O4	H8	0.980492
O6	H9	0.977202
O6	H7	0.973225
O10	H11	0.962356
O12	H13	0.961793
O14	H15	0.981435
O14	H16	0.979275
O17	H18	0.962779
O17	H19	0.995353
O20	H22	0.984452
O20	H21	0.986744
O23	H25	0.975756
O23	H24	0.962132
O26	H27	0.981706
O26	H28	0.977831
O29	H31	0.979584
O29	H30	0.977181
O32	H33	0.983178
O32	H34	0.974234
O35	H36	0.987864
O35	H37	0.961568
O38	H39	0.974997
O38	H40	0.961309
O41	H44	0.962331
O41	H42	0.985320

Solvation input


CPCM Dielectric	-0.10043591Eh
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	-1144.34720706	Eh
Nuclear Repulsion	1452.14291812	Eh
Electronic Energy	-2596.49012517	Eh
One Electron Energy	-4473.71407240	Eh
Two Electron Energy	1877.22394723	Eh
Potential Energy	-2281.43256139	Eh
Kinetic Energy	1137.08535433	Eh
Virial Ratio	2.00638637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89701	-0.30240	-1.19942
y	0.46598	-0.12807	0.33791
z	1.32377	0.24758	1.57136
μ [Debye]			5.09752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34720706	Eh
Dispersion correction	-0.02051714	Eh
Final Single Point Energy	-1144.21914877	Eh
CPCM Dielectric	-0.10043591	Eh
Nuclear Repulsion	1452.14291812	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF108_orca
O	-0.298742	3.333916	1.281237
H	-0.400129	3.221026	-0.430568
H	2.357203	1.457012	1.440508
O	-1.569602	0.895107	1.930468
H	-1.026670	0.186648	2.335275
O	2.452481	2.980383	-1.463230
H	1.492335	3.070654	-1.596901
H	-2.469634	0.521085	1.823411
H	2.526173	2.788850	-0.507730
O	-0.372124	3.004727	-1.395942
H	-0.995438	3.603211	-1.819469
O	2.321719	2.434810	1.266604
H	2.971453	2.833152	1.853765
O	-0.890821	0.392289	-0.722501
H	-1.067260	0.579627	0.224658
H	-0.809436	1.279323	-1.129368
O	-0.951889	-2.990322	1.065248
H	-1.228391	-3.831042	1.444259
H	-0.306498	-3.216045	0.341938
O	1.531048	-0.838011	-0.896645
H	2.065158	-0.356245	-1.572390
H	0.665747	-0.370829	-0.852392
O	-4.036494	-0.262509	1.407780
H	-4.532248	0.441782	0.978607
H	-3.700132	-0.803135	0.668406
O	0.667804	-3.418094	-0.998369
H	1.059662	-2.518786	-1.036306
H	-0.032261	-3.400730	-1.681104
O	-2.725344	-1.703749	-0.665512
H	-2.167966	-0.920220	-0.841239
H	-2.193027	-2.212239	-0.019097
O	2.408624	-0.198353	1.600089
H	2.174584	-0.460867	0.681811
H	1.644539	-0.501844	2.123206
O	3.006706	0.611579	-2.627676
H	2.827929	1.496728	-2.227061
H	3.919459	0.420148	-2.391116
O	-1.474328	-3.142647	-2.784199
H	-2.012001	-2.668910	-2.123050
H	-1.136043	-2.444898	-3.353850
O	0.038706	-1.148211	2.782090
H	-0.292415	-1.873698	2.203561
H	0.636984	3.063157	1.374009
H	-0.038929	-1.473573	3.684453
H	-0.801160	2.546132	1.554523

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	H43	0.978519
O1	H45	0.973505
H2	O10	0.989705
H3	O12	0.993776
O4	H5	0.980081
O4	H8	0.980516
O6	H9	0.977290
O6	H7	0.973600
O10	H11	0.962330
O12	H13	0.962075
O14	H15	0.981497
O14	H16	0.979282
O17	H18	0.962763
O17	H19	0.995318
O20	H22	0.984359
O20	H21	0.986916
O23	H25	0.975751
O23	H24	0.962282
O26	H27	0.981706
O26	H28	0.978018
O29	H31	0.979681
O29	H30	0.977480
O32	H33	0.983322
O32	H34	0.974466
O35	H36	0.987898
O35	H37	0.962146
O38	H39	0.975006
O38	H40	0.962181
O41	H44	0.962365
O41	H42	0.985225

Solvation input


CPCM Dielectric	-0.10054686Eh
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	-1144.34712740	Eh
Nuclear Repulsion	1451.85786997	Eh
Electronic Energy	-2596.20499737	Eh
One Electron Energy	-4473.13815134	Eh
Two Electron Energy	1876.93315396	Eh
Potential Energy	-2281.42199432	Eh
Kinetic Energy	1137.07486692	Eh
Virial Ratio	2.00639559

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90219	-0.30460	-1.20679
y	0.46083	-0.12953	0.33131
z	1.32501	0.24851	1.57352
μ [Debye]			5.11026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3471274	Eh
Dispersion correction	-0.02051033	Eh
Final Single Point Energy	-1144.21911208	Eh
CPCM Dielectric	-0.10054686	Eh
Nuclear Repulsion	1451.85786997	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF108_orca
O	-0.299450	3.335932	1.280542
H	-0.401039	3.222501	-0.431623
H	2.357086	1.456178	1.440082
O	-1.569460	0.896173	1.928145
H	-1.027425	0.187405	2.333621
O	2.453350	2.982725	-1.460790
H	1.492877	3.073775	-1.594150
H	-2.469737	0.522275	1.821795
H	2.526225	2.791639	-0.504989
O	-0.369892	3.008111	-1.397187
H	-0.991268	3.608162	-1.821352
O	2.321816	2.434357	1.267830
H	2.970892	2.831720	1.856757
O	-0.891387	0.392375	-0.724738
H	-1.067998	0.580028	0.222425
H	-0.810355	1.279551	-1.131050
O	-0.950946	-2.991208	1.065865
H	-1.226578	-3.831526	1.446320
H	-0.305243	-3.216319	0.342800
O	1.531225	-0.839400	-0.899571
H	2.065390	-0.355513	-1.573833
H	0.666348	-0.371802	-0.855289
O	-4.036303	-0.262570	1.410351
H	-4.532965	0.442489	0.983269
H	-3.701142	-0.802768	0.670377
O	0.666986	-3.420815	-0.999320
H	1.061408	-2.522513	-1.035962
H	-0.031718	-3.399592	-1.683588
O	-2.726732	-1.705813	-0.665058
H	-2.170446	-0.921290	-0.840767
H	-2.192984	-2.213385	-0.018975
O	2.408716	-0.200275	1.598144
H	2.173977	-0.462804	0.679891
H	1.644418	-0.503733	2.121374
O	3.008885	0.615238	-2.626531
H	2.830178	1.499851	-2.224854
H	3.920554	0.420734	-2.386627
O	-1.477205	-3.148174	-2.783996
H	-2.013659	-2.674014	-2.122141
H	-1.141377	-2.449975	-3.355645
O	0.038649	-1.147119	2.782458
H	-0.291352	-1.873151	2.204185
H	0.635997	3.064413	1.374010
H	-0.038153	-1.472642	3.684866
H	-0.800819	2.547172	1.553101

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	H43	0.978529
O1	H45	0.973551
H2	O10	0.989569
H3	O12	0.993856
O4	H5	0.980084
O4	H8	0.980616
O6	H9	0.977436
O6	H7	0.973952
O10	H11	0.962333
O12	H13	0.962306
O14	H15	0.981592
O14	H16	0.979151
O17	H18	0.962732
O17	H19	0.995204
O20	H22	0.984185
O20	H21	0.986969
O23	H25	0.975555
O23	H24	0.962383
O26	H27	0.981763
O26	H28	0.978192
O29	H31	0.979765
O29	H30	0.977652
O32	H33	0.983470
O32	H34	0.974683
O35	H36	0.987836
O35	H37	0.962562
O38	H39	0.975019
O38	H40	0.962832
O41	H44	0.962395
O41	H42	0.985100

Solvation input


CPCM Dielectric	-0.10067846Eh
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	-1144.34697932	Eh
Nuclear Repulsion	1451.40779826	Eh
Electronic Energy	-2595.75477758	Eh
One Electron Energy	-4472.23758120	Eh
Two Electron Energy	1876.48280362	Eh
Potential Energy	-2281.41506897	Eh
Kinetic Energy	1137.06808965	Eh
Virial Ratio	2.00640145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90346	-0.30732	-1.21078
y	0.46429	-0.13135	0.33293
z	1.33323	0.25049	1.58372
μ [Debye]			5.13732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34697932	Eh
Dispersion correction	-0.0204974	Eh
Final Single Point Energy	-1144.21904345	Eh
CPCM Dielectric	-0.10067846	Eh
Nuclear Repulsion	1451.40779826	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF108_orca
O	-0.300222	3.337730	1.279952
H	-0.396737	3.226939	-0.433125
H	2.356912	1.455150	1.441194
O	-1.569275	0.897157	1.926077
H	-1.026867	0.188881	2.331825
O	2.453971	2.985724	-1.458032
H	1.493370	3.076486	-1.591351
H	-2.469454	0.522523	1.820794
H	2.526407	2.793082	-0.502414
O	-0.368355	3.010687	-1.398295
H	-0.989036	3.611791	-1.822023
O	2.321208	2.433283	1.269451
H	2.970909	2.830405	1.857795
O	-0.892091	0.392722	-0.726742
H	-1.068803	0.581136	0.220283
H	-0.811463	1.279522	-1.133397
O	-0.949253	-2.991794	1.066131
H	-1.225914	-3.831459	1.447220
H	-0.304458	-3.217807	0.342691
O	1.531377	-0.840026	-0.901455
H	2.065825	-0.355641	-1.574978
H	0.666890	-0.371912	-0.857646
O	-4.036503	-0.261771	1.412747
H	-4.533260	0.442811	0.985148
H	-3.701422	-0.802957	0.673630
O	0.667538	-3.422512	-1.000328
H	1.058172	-2.522873	-1.041179
H	-0.033743	-3.405693	-1.682238
O	-2.727780	-1.707444	-0.664157
H	-2.170747	-0.923886	-0.840971
H	-2.193843	-2.215185	-0.018401
O	2.408768	-0.202055	1.596580
H	2.174277	-0.464190	0.678170
H	1.644117	-0.505533	2.119290
O	3.010647	0.618183	-2.623164
H	2.831483	1.502944	-2.222013
H	3.922910	0.425069	-2.385166
O	-1.479757	-3.153192	-2.783350
H	-2.017113	-2.678792	-2.122415
H	-1.142861	-2.455002	-3.354072
O	0.039138	-1.146294	2.782476
H	-0.290966	-1.872443	2.204544
H	0.634864	3.065419	1.374166
H	-0.037904	-1.471441	3.685003
H	-0.801629	2.548701	1.551885

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	H43	0.978476
O1	H45	0.973614
H2	O10	0.989507
H3	O12	0.993738
O4	H5	0.980047
O4	H8	0.980692
O6	H9	0.977529
O6	H7	0.974046
O10	H11	0.962349
O12	H13	0.962271
O14	H15	0.981623
O14	H16	0.978920
O17	H18	0.962708
O17	H19	0.995092
O20	H22	0.984067
O20	H21	0.986862
O23	H25	0.975426
O23	H24	0.962312
O26	H27	0.981638
O26	H28	0.978304
O29	H31	0.979740
O29	H30	0.977503
O32	H33	0.983452
O32	H34	0.974688
O35	H36	0.987838
O35	H37	0.962372
O38	H39	0.975009
O38	H40	0.962648
O41	H44	0.962399
O41	H42	0.985021

Solvation input


CPCM Dielectric	-0.10064721Eh
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	-1144.34698493	Eh
Nuclear Repulsion	1451.09770160	Eh
Electronic Energy	-2595.44468653	Eh
One Electron Energy	-4471.62394430	Eh
Two Electron Energy	1876.17925777	Eh
Potential Energy	-2281.41838919	Eh
Kinetic Energy	1137.07140426	Eh
Virial Ratio	2.00639853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90637	-0.31143	-1.21780
y	0.46217	-0.13438	0.32779
z	1.32883	0.25179	1.58063
μ [Debye]			5.13975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34698493	Eh
Dispersion correction	-0.02048786	Eh
Final Single Point Energy	-1144.2191247	Eh
CPCM Dielectric	-0.10064721	Eh
Nuclear Repulsion	1451.0977016	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF108_orca
O	-0.300589	3.340109	1.279579
H	-0.397591	3.227992	-0.434023
H	2.356468	1.453319	1.441241
O	-1.568366	0.898389	1.922748
H	-1.025264	0.191453	2.329652
O	2.455451	2.990285	-1.453877
H	1.494973	3.079317	-1.588603
H	-2.468811	0.523447	1.820476
H	2.526903	2.795105	-0.498706
O	-0.365219	3.014629	-1.399664
H	-0.983821	3.617404	-1.824108
O	2.320531	2.431613	1.271713
H	2.970158	2.827411	1.860687
O	-0.893868	0.393602	-0.730106
H	-1.069162	0.581903	0.217184
H	-0.811996	1.280057	-1.136561
O	-0.947305	-2.992650	1.066566
H	-1.224292	-3.831810	1.448473
H	-0.304325	-3.220011	0.342125
O	1.530773	-0.840474	-0.905362
H	2.066015	-0.354268	-1.576867
H	0.666251	-0.372630	-0.861393
O	-4.035786	-0.260320	1.415760
H	-4.533271	0.442930	0.987129
H	-3.702916	-0.803951	0.677519
O	0.667756	-3.424773	-1.001720
H	1.056924	-2.524819	-1.045065
H	-0.035484	-3.410719	-1.681478
O	-2.729035	-1.709819	-0.662188
H	-2.172706	-0.926929	-0.842321
H	-2.193997	-2.215791	-0.016206
O	2.408659	-0.204517	1.593633
H	2.173569	-0.465513	0.675198
H	1.644212	-0.507651	2.116634
O	3.013870	0.622923	-2.619612
H	2.833058	1.507149	-2.217838
H	3.925084	0.430117	-2.378979
O	-1.483063	-3.160217	-2.780887
H	-2.020127	-2.683897	-2.121261
H	-1.148626	-2.464268	-3.354846
O	0.039936	-1.145099	2.781594
H	-0.290588	-1.871699	2.204539
H	0.634212	3.067488	1.374373
H	-0.036614	-1.469421	3.684453
H	-0.802679	2.551099	1.550491

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	H43	0.978346
O1	H45	0.973665
H2	O10	0.989462
H3	O12	0.993524
O4	H5	0.979943
O4	H8	0.980736
O6	H9	0.977524
O6	H7	0.973959
O10	H11	0.962371
O12	H13	0.962061
O14	H15	0.981603
O14	H16	0.978627
O17	H18	0.962686
O17	H19	0.994953
O20	H22	0.983976
O20	H21	0.986813
O23	H25	0.975365
O23	H24	0.962173
O26	H27	0.981452
O26	H28	0.978169
O29	H31	0.979574
O29	H30	0.977173
O32	H33	0.983315
O32	H34	0.974577
O35	H36	0.987912
O35	H37	0.961972
O38	H39	0.974897
O38	H40	0.962093
O41	H44	0.962392
O41	H42	0.984980

Solvation input


CPCM Dielectric	-0.10064464Eh
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	-1144.34690899	Eh
Nuclear Repulsion	1450.75579977	Eh
Electronic Energy	-2595.10270876	Eh
One Electron Energy	-4470.94271323	Eh
Two Electron Energy	1875.84000447	Eh
Potential Energy	-2281.42263789	Eh
Kinetic Energy	1137.07572890	Eh
Virial Ratio	2.00639463

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91720	-0.31611	-1.23331
y	0.45401	-0.13832	0.31569
z	1.32808	0.25383	1.58191
μ [Debye]			5.16127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34690899	Eh
Dispersion correction	-0.02047696	Eh
Final Single Point Energy	-1144.2191319	Eh
CPCM Dielectric	-0.10064464	Eh
Nuclear Repulsion	1450.75579977	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF108_orca
O	-0.300589	3.340109	1.279579
H	-0.397591	3.227992	-0.434023
H	2.356468	1.453319	1.441241
O	-1.568366	0.898389	1.922748
H	-1.025264	0.191453	2.329652
O	2.455451	2.990285	-1.453877
H	1.494973	3.079317	-1.588603
H	-2.468811	0.523447	1.820476
H	2.526903	2.795105	-0.498706
O	-0.365219	3.014629	-1.399664
H	-0.983821	3.617404	-1.824108
O	2.320531	2.431613	1.271713
H	2.970158	2.827411	1.860687
O	-0.893868	0.393602	-0.730106
H	-1.069162	0.581903	0.217184
H	-0.811996	1.280057	-1.136561
O	-0.947305	-2.992650	1.066566
H	-1.224292	-3.831810	1.448473
H	-0.304325	-3.220011	0.342125
O	1.530773	-0.840474	-0.905362
H	2.066015	-0.354268	-1.576867
H	0.666251	-0.372630	-0.861393
O	-4.035786	-0.260320	1.415760
H	-4.533271	0.442930	0.987129
H	-3.702916	-0.803951	0.677519
O	0.667756	-3.424773	-1.001720
H	1.056924	-2.524819	-1.045065
H	-0.035484	-3.410719	-1.681478
O	-2.729035	-1.709819	-0.662188
H	-2.172706	-0.926929	-0.842321
H	-2.193997	-2.215791	-0.016206
O	2.408659	-0.204517	1.593633
H	2.173569	-0.465513	0.675198
H	1.644212	-0.507651	2.116634
O	3.013870	0.622923	-2.619612
H	2.833058	1.507149	-2.217838
H	3.925084	0.430117	-2.378979
O	-1.483063	-3.160217	-2.780887
H	-2.020127	-2.683897	-2.121261
H	-1.148626	-2.464268	-3.354846
O	0.039936	-1.145099	2.781594
H	-0.290588	-1.871699	2.204539
H	0.634212	3.067488	1.374373
H	-0.036614	-1.469421	3.684453
H	-0.802679	2.551099	1.550491

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	H43	0.978346
O1	H45	0.973665
H2	O10	0.989462
H3	O12	0.993524
O4	H5	0.979943
O4	H8	0.980736
O6	H9	0.977524
O6	H7	0.973959
O10	H11	0.962371
O12	H13	0.962061
O14	H15	0.981603
O14	H16	0.978627
O17	H18	0.962686
O17	H19	0.994953
O20	H22	0.983976
O20	H21	0.986813
O23	H25	0.975365
O23	H24	0.962173
O26	H27	0.981452
O26	H28	0.978169
O29	H31	0.979574
O29	H30	0.977173
O32	H33	0.983315
O32	H34	0.974577
O35	H36	0.987912
O35	H37	0.961972
O38	H39	0.974897
O38	H40	0.962093
O41	H44	0.962392
O41	H42	0.984980

Solvation input


CPCM Dielectric	-0.10064487Eh
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	-1144.34689487	Eh
Nuclear Repulsion	1450.75579977	Eh
Electronic Energy	-2595.10269464	Eh
One Electron Energy	-4470.94187585	Eh
Two Electron Energy	1875.83918121	Eh
Potential Energy	-2281.42158211	Eh
Kinetic Energy	1137.07468724	Eh
Virial Ratio	2.00639554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91720	-0.31627	-1.23347
y	0.45401	-0.13846	0.31556
z	1.32808	0.25384	1.58192
μ [Debye]			5.16148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34689487	Eh
Dispersion correction	-0.02047696	Eh
Final Single Point Energy	-1144.21911778	Eh
CPCM Dielectric	-0.10064487	Eh
Nuclear Repulsion	1450.75579977	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF108_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496719
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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