/15H2O/15-agua/water CONF52

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.101533	-2.242547	1.745974
H	-0.503308	2.535452	-1.912195
H	-1.152448	-0.094770	-0.801793
O	2.242354	0.257797	1.994733
H	2.735858	-0.303604	2.600652
O	0.355718	3.658970	1.296864
H	0.429669	4.476317	1.798529
H	2.096009	-0.283589	1.192785
H	1.283106	3.384747	1.073983
O	0.072588	2.064742	-2.568299
H	-0.169960	2.403015	-3.435745
O	-0.622130	-0.413993	-1.572521
H	-0.408560	0.392848	-2.082328
O	-1.993755	0.584358	0.502966
H	-1.404092	0.730220	1.277066
H	-2.692852	-0.046538	0.787103
O	-2.149047	-3.370011	0.428834
H	-1.370795	-3.022774	0.929275
H	-2.345525	-4.228088	0.818609
O	-0.332956	1.264943	2.569257
H	-0.158760	2.161937	2.225907
H	0.518878	0.808045	2.446871
O	-3.852780	-1.316478	1.122808
H	-3.308153	-2.096226	0.886212
H	-4.480637	-1.233156	0.398349
O	1.744528	-3.581092	-1.481725
H	2.205334	-3.461973	-2.317845
H	0.790408	-3.506609	-1.715653
O	2.804371	2.747360	0.768088
H	2.767467	2.404985	-0.152140
H	2.750890	1.938036	1.305596
O	2.638499	1.554514	-1.696559
H	2.514547	0.658331	-1.357581
H	1.757071	1.799191	-2.042134
O	-1.487905	3.137823	-0.684856
H	-0.842952	3.432351	-0.011110
H	-1.842625	2.309991	-0.317028
O	-0.889844	-3.161619	-2.075974
H	-1.363717	-3.372318	-1.250028
H	-0.838218	-2.188710	-2.056742
O	1.662334	-1.110412	-0.321625
H	1.838557	-2.000740	-0.702797
H	-0.533035	-1.452726	2.086872
H	0.842149	-0.808128	-0.781632
H	0.505932	-1.903502	1.066076

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	H45	0.972742
O1	H43	0.962405
H2	O10	0.991815
H3	O12	0.988515
O4	H8	0.978589
O4	H5	0.962214
O6	H9	0.992433
O6	H7	0.961869
O10	H11	0.962144
O12	H13	0.978012
O14	H15	0.983976
O14	H16	0.983616
O17	H19	0.962717
O17	H18	0.988277
O20	H21	0.976131
O20	H22	0.974349
O23	H24	0.980104
O23	H25	0.962283
O26	H27	0.962096
O26	H28	0.985198
O29	H30	0.982549
O29	H31	0.973026
O32	H33	0.966134
O32	H34	0.977857
O35	H36	0.978082
O35	H37	0.972846
O38	H40	0.974468
O38	H39	0.975262
O41	H44	0.987768
O41	H42	0.984394

Solvation input


CPCM Dielectric	-0.09887982Eh
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	-1144.34245611	Eh
Nuclear Repulsion	1456.73360207	Eh
Electronic Energy	-2601.07605818	Eh
One Electron Energy	-4482.32127654	Eh
Two Electron Energy	1881.24521836	Eh
Potential Energy	-2281.41387089	Eh
Kinetic Energy	1137.07141478	Eh
Virial Ratio	2.00639453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46666	-0.12285	-0.58951
y	-0.59655	-0.16847	-0.76503
z	-0.08223	0.18064	0.09841
μ [Debye]			2.46761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34245611	Eh
Dispersion correction	-0.02082272	Eh
Final Single Point Energy	-1144.21688151	Eh
CPCM Dielectric	-0.09887982	Eh
Nuclear Repulsion	1456.73360207	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.101856	-2.243952	1.744834
H	-0.503513	2.536414	-1.913484
H	-1.151888	-0.093825	-0.801845
O	2.242409	0.257091	1.996628
H	2.737575	-0.302538	2.602732
O	0.354928	3.659067	1.295759
H	0.429046	4.477345	1.796178
H	2.097124	-0.284498	1.194819
H	1.282423	3.385473	1.072276
O	0.072995	2.065815	-2.568797
H	-0.171787	2.401064	-3.436739
O	-0.620684	-0.413481	-1.571712
H	-0.408051	0.393458	-2.081685
O	-1.994508	0.583672	0.504127
H	-1.405748	0.729578	1.278497
H	-2.693522	-0.047551	0.786951
O	-2.150511	-3.371319	0.426869
H	-1.372950	-3.023019	0.927804
H	-2.346304	-4.229181	0.817540
O	-0.333961	1.264531	2.571857
H	-0.157674	2.162061	2.229206
H	0.518551	0.808236	2.451866
O	-3.852520	-1.316958	1.124956
H	-3.310512	-2.097853	0.886272
H	-4.482564	-1.233454	0.402253
O	1.745359	-3.580708	-1.480662
H	2.205677	-3.462258	-2.317255
H	0.791212	-3.506794	-1.714416
O	2.804326	2.746215	0.766847
H	2.768480	2.403485	-0.153410
H	2.750346	1.937133	1.305011
O	2.639772	1.553381	-1.697656
H	2.515341	0.656716	-1.359925
H	1.758784	1.798095	-2.044160
O	-1.488591	3.139430	-0.685785
H	-0.843860	3.434522	-0.011888
H	-1.841849	2.311610	-0.317166
O	-0.888723	-3.160070	-2.076988
H	-1.364843	-3.371983	-1.252654
H	-0.837656	-2.187176	-2.056141
O	1.668047	-1.106276	-0.325877
H	1.838310	-1.999484	-0.702866
H	-0.534115	-1.452981	2.083716
H	0.841522	-0.807239	-0.776575
H	0.506640	-1.905426	1.065778

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	H45	0.972617
O1	H43	0.962977
H2	O10	0.991595
H3	O12	0.988460
O4	H8	0.978429
O4	H5	0.962152
O6	H9	0.992494
O6	H7	0.962025
O10	H11	0.962098
O12	H13	0.977975
O14	H15	0.983654
O14	H16	0.983388
O17	H19	0.962749
O17	H18	0.988357
O20	H21	0.976753
O20	H22	0.974361
O23	H24	0.980071
O23	H25	0.962407
O26	H27	0.962191
O26	H28	0.985140
O29	H30	0.982661
O29	H31	0.973215
O32	H33	0.966206
O32	H34	0.977798
O35	H36	0.978210
O35	H37	0.972603
O38	H40	0.974456
O38	H39	0.975256
O41	H44	0.987773
O41	H42	0.984343

Solvation input


CPCM Dielectric	-0.09895878Eh
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	-1144.34227559	Eh
Nuclear Repulsion	1456.42249821	Eh
Electronic Energy	-2600.76477380	Eh
One Electron Energy	-4481.70300703	Eh
Two Electron Energy	1880.93823324	Eh
Potential Energy	-2281.40795493	Eh
Kinetic Energy	1137.06567934	Eh
Virial Ratio	2.00639945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48174	-0.12613	-0.60788
y	-0.60175	-0.17069	-0.77245
z	-0.07334	0.18271	0.10937
μ [Debye]			2.51387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34227559	Eh
Dispersion correction	-0.0208125	Eh
Final Single Point Energy	-1144.21679909	Eh
CPCM Dielectric	-0.09895878	Eh
Nuclear Repulsion	1456.42249821	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.104303	-2.246938	1.744917
H	-0.503173	2.537506	-1.915014
H	-1.149891	-0.092805	-0.799369
O	2.243273	0.256793	1.999796
H	2.738956	-0.301976	2.606164
O	0.354135	3.659021	1.294008
H	0.428560	4.477987	1.793521
H	2.097500	-0.284890	1.198354
H	1.281692	3.385668	1.070510
O	0.072587	2.066202	-2.570112
H	-0.173217	2.400554	-3.438059
O	-0.620017	-0.412543	-1.569990
H	-0.408840	0.394739	-2.079958
O	-1.995850	0.583114	0.506881
H	-1.407351	0.729257	1.280979
H	-2.694166	-0.048974	0.788934
O	-2.153727	-3.372524	0.424595
H	-1.375564	-3.024710	0.924890
H	-2.348515	-4.230727	0.815123
O	-0.334594	1.264775	2.577226
H	-0.158106	2.161823	2.231961
H	0.517730	0.808623	2.455553
O	-3.854066	-1.317261	1.128141
H	-3.312849	-2.098758	0.889680
H	-4.483686	-1.234757	0.404832
O	1.746067	-3.580192	-1.478479
H	2.207180	-3.463071	-2.314928
H	0.792349	-3.505733	-1.713580
O	2.804298	2.744498	0.764408
H	2.768441	2.401501	-0.155874
H	2.750434	1.935719	1.303298
O	2.641953	1.552640	-1.701035
H	2.517787	0.655899	-1.363179
H	1.760553	1.797135	-2.046331
O	-1.489393	3.141744	-0.687224
H	-0.844561	3.436334	-0.013002
H	-1.842253	2.314265	-0.318076
O	-0.888146	-3.158106	-2.078359
H	-1.364058	-3.370786	-1.254168
H	-0.836550	-2.185228	-2.056067
O	1.669124	-1.105381	-0.324934
H	1.844235	-1.995525	-0.706539
H	-0.535787	-1.454076	2.081737
H	0.847395	-0.804602	-0.782631
H	0.505089	-1.909882	1.066489

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	H45	0.972229
O1	H43	0.963461
H2	O10	0.991353
H3	O12	0.988360
O4	H8	0.978253
O4	H5	0.962084
O6	H9	0.992489
O6	H7	0.962163
O10	H11	0.962051
O12	H13	0.977940
O14	H15	0.983319
O14	H16	0.983227
O17	H19	0.962791
O17	H18	0.988336
O20	H21	0.977267
O20	H22	0.974338
O23	H24	0.980060
O23	H25	0.962499
O26	H27	0.962283
O26	H28	0.985086
O29	H30	0.982778
O29	H31	0.973359
O32	H33	0.966286
O32	H34	0.977688
O35	H36	0.978349
O35	H37	0.972369
O38	H40	0.974500
O38	H39	0.975200
O41	H44	0.987519
O41	H42	0.984196

Solvation input


CPCM Dielectric	-0.09906603Eh
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	-1144.34220065	Eh
Nuclear Repulsion	1455.89828666	Eh
Electronic Energy	-2600.24048731	Eh
One Electron Energy	-4480.65525950	Eh
Two Electron Energy	1880.41477219	Eh
Potential Energy	-2281.40554753	Eh
Kinetic Energy	1137.06334688	Eh
Virial Ratio	2.00640145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46891	-0.12650	-0.59541
y	-0.60028	-0.17017	-0.77044
z	-0.08692	0.18195	0.09503
μ [Debye]			2.48671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34220065	Eh
Dispersion correction	-0.02079533	Eh
Final Single Point Energy	-1144.21689767	Eh
CPCM Dielectric	-0.09906603	Eh
Nuclear Repulsion	1455.89828666	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.104664	-2.248159	1.742820
H	-0.503260	2.537244	-1.915975
H	-1.150981	-0.092626	-0.798700
O	2.243236	0.256840	2.001745
H	2.738681	-0.302643	2.607705
O	0.353905	3.658267	1.293243
H	0.429379	4.477060	1.792642
H	2.098614	-0.283571	1.199220
H	1.280864	3.383922	1.069359
O	0.072048	2.065641	-2.571279
H	-0.172675	2.401543	-3.438976
O	-0.619717	-0.412293	-1.568342
H	-0.407207	0.394780	-2.078210
O	-1.996597	0.582790	0.508679
H	-1.407105	0.729027	1.281983
H	-2.694747	-0.049158	0.792167
O	-2.155277	-3.372941	0.423398
H	-1.376808	-3.026906	0.924038
H	-2.351010	-4.231447	0.812767
O	-0.334725	1.265735	2.579953
H	-0.159541	2.161780	2.233144
H	0.517087	0.809247	2.456519
O	-3.855875	-1.317990	1.130431
H	-3.312903	-2.097938	0.890993
H	-4.484721	-1.234984	0.406604
O	1.746995	-3.579921	-1.478040
H	2.207811	-3.461084	-2.314298
H	0.793284	-3.504400	-1.712681
O	2.803831	2.743200	0.762732
H	2.767779	2.400153	-0.157453
H	2.750346	1.934683	1.301702
O	2.643088	1.551313	-1.703296
H	2.518072	0.655174	-1.363957
H	1.761681	1.796660	-2.047771
O	-1.489621	3.142981	-0.688025
H	-0.844111	3.435878	-0.013744
H	-1.844230	2.315876	-0.319569
O	-0.887523	-3.157310	-2.078815
H	-1.363112	-3.369582	-1.254436
H	-0.835656	-2.184369	-2.057070
O	1.673902	-1.101906	-0.327594
H	1.844706	-1.995656	-0.702865
H	-0.535670	-1.457045	2.082951
H	0.850158	-0.802997	-0.782967
H	0.502940	-1.908519	1.064346

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	H45	0.972042
O1	H43	0.962973
H2	O10	0.991369
H3	O12	0.988320
O4	H8	0.978267
O4	H5	0.962120
O6	H9	0.992291
O6	H7	0.962038
O10	H11	0.962090
O12	H13	0.978004
O14	H15	0.983303
O14	H16	0.983431
O17	H19	0.962784
O17	H18	0.988127
O20	H21	0.976659
O20	H22	0.974269
O23	H24	0.980035
O23	H25	0.962425
O26	H27	0.962186
O26	H28	0.985051
O29	H30	0.982711
O29	H31	0.973164
O32	H33	0.966357
O32	H34	0.977618
O35	H36	0.978329
O35	H37	0.972425
O38	H40	0.974565
O38	H39	0.975113
O41	H44	0.987555
O41	H42	0.984272

Solvation input


CPCM Dielectric	-0.09918708Eh
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	-1144.34211038	Eh
Nuclear Repulsion	1455.65847668	Eh
Electronic Energy	-2600.00058707	Eh
One Electron Energy	-4480.16069457	Eh
Two Electron Energy	1880.16010750	Eh
Potential Energy	-2281.40828445	Eh
Kinetic Energy	1137.06617407	Eh
Virial Ratio	2.00639887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47307	-0.12806	-0.60113
y	-0.60129	-0.17162	-0.77291
z	-0.08137	0.18396	0.10259
μ [Debye]			2.50243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34211038	Eh
Dispersion correction	-0.02078976	Eh
Final Single Point Energy	-1144.21689568	Eh
CPCM Dielectric	-0.09918708	Eh
Nuclear Repulsion	1455.65847668	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.107397	-2.250194	1.740856
H	-0.503022	2.538433	-1.918261
H	-1.149371	-0.092538	-0.795208
O	2.242241	0.256266	2.005539
H	2.740348	-0.301686	2.610827
O	0.353288	3.656482	1.291644
H	0.430599	4.476405	1.788654
H	2.098782	-0.284392	1.203052
H	1.279179	3.380819	1.066330
O	0.072138	2.066027	-2.572975
H	-0.174424	2.399322	-3.441255
O	-0.618090	-0.410669	-1.565325
H	-0.407206	0.396540	-2.075750
O	-1.997654	0.582042	0.511945
H	-1.410004	0.729318	1.286206
H	-2.695984	-0.049923	0.795359
O	-2.158663	-3.374738	0.420031
H	-1.379943	-3.029867	0.920514
H	-2.354369	-4.233722	0.808331
O	-0.335370	1.267140	2.585025
H	-0.160390	2.161754	2.236688
H	0.515956	0.809804	2.462224
O	-3.857249	-1.319394	1.135072
H	-3.315479	-2.099133	0.892615
H	-4.488671	-1.234949	0.413699
O	1.748546	-3.577874	-1.475336
H	2.210016	-3.461483	-2.311495
H	0.795248	-3.501629	-1.710938
O	2.802775	2.740304	0.759609
H	2.768463	2.396545	-0.160213
H	2.749319	1.932597	1.299335
O	2.645476	1.549140	-1.707129
H	2.520199	0.652662	-1.368442
H	1.764408	1.795110	-2.051493
O	-1.490123	3.145431	-0.689628
H	-0.844102	3.436920	-0.015199
H	-1.846340	2.318818	-0.321895
O	-0.885367	-3.154533	-2.080087
H	-1.364374	-3.368764	-1.258260
H	-0.833939	-2.181579	-2.056273
O	1.682138	-1.095276	-0.331235
H	1.850875	-1.989670	-0.705620
H	-0.537776	-1.458729	2.079416
H	0.853731	-0.798983	-0.779876
H	0.502253	-1.911824	1.063995

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	H45	0.971755
O1	H43	0.962427
H2	O10	0.991275
H3	O12	0.988204
O4	H8	0.978201
O4	H5	0.962182
O6	H9	0.991983
O6	H7	0.961909
O10	H11	0.962179
O12	H13	0.978055
O14	H15	0.983109
O14	H16	0.983549
O17	H19	0.962773
O17	H18	0.987838
O20	H21	0.975854
O20	H22	0.974162
O23	H24	0.979945
O23	H25	0.962395
O26	H27	0.962114
O26	H28	0.984936
O29	H30	0.982558
O29	H31	0.972909
O32	H33	0.966476
O32	H34	0.977430
O35	H36	0.978347
O35	H37	0.972321
O38	H40	0.974603
O38	H39	0.975060
O41	H44	0.987586
O41	H42	0.984163

Solvation input


CPCM Dielectric	-0.09922960Eh
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	-1144.34200133	Eh
Nuclear Repulsion	1455.26217255	Eh
Electronic Energy	-2599.60417387	Eh
One Electron Energy	-4479.37171648	Eh
Two Electron Energy	1879.76754260	Eh
Potential Energy	-2281.40980265	Eh
Kinetic Energy	1137.06780132	Eh
Virial Ratio	2.00639733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48226	-0.13127	-0.61353
y	-0.61106	-0.17367	-0.78474
z	-0.08236	0.18555	0.10320
μ [Debye]			2.54546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34200133	Eh
Dispersion correction	-0.02077577	Eh
Final Single Point Energy	-1144.21695483	Eh
CPCM Dielectric	-0.0992296	Eh
Nuclear Repulsion	1455.26217255	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.107880	-2.250572	1.740922
H	-0.503149	2.538346	-1.918914
H	-1.149329	-0.091297	-0.794554
O	2.241637	0.255943	2.005957
H	2.738985	-0.302324	2.611517
O	0.353557	3.656001	1.289998
H	0.429111	4.475520	1.788107
H	2.098466	-0.284664	1.203380
H	1.280286	3.381289	1.066547
O	0.072320	2.066099	-2.573324
H	-0.174765	2.398551	-3.441728
O	-0.617434	-0.409742	-1.564099
H	-0.407222	0.396926	-2.075572
O	-1.998506	0.582041	0.512923
H	-1.410003	0.728280	1.286598
H	-2.695919	-0.050611	0.796274
O	-2.159942	-3.375335	0.419005
H	-1.382111	-3.029081	0.920020
H	-2.354940	-4.234350	0.807584
O	-0.335835	1.266574	2.585108
H	-0.159644	2.162237	2.238873
H	0.516061	0.809592	2.464880
O	-3.857741	-1.319364	1.135929
H	-3.317325	-2.100791	0.896002
H	-4.488480	-1.235431	0.413887
O	1.749520	-3.576653	-1.475425
H	2.210065	-3.459012	-2.311976
H	0.795822	-3.501565	-1.709926
O	2.803175	2.739174	0.758565
H	2.767629	2.395639	-0.161329
H	2.749346	1.931452	1.298493
O	2.646113	1.548727	-1.708449
H	2.521470	0.652081	-1.369948
H	1.765051	1.793974	-2.053256
O	-1.490335	3.145220	-0.690286
H	-0.844887	3.438712	-0.016103
H	-1.844902	2.318557	-0.321654
O	-0.884939	-3.153356	-2.080503
H	-1.362619	-3.368482	-1.258155
H	-0.833511	-2.180453	-2.055712
O	1.683447	-1.093735	-0.331278
H	1.851515	-1.988892	-0.703913
H	-0.539148	-1.458547	2.078316
H	0.856080	-0.797263	-0.781313
H	0.501577	-1.913090	1.063608

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	H45	0.971641
O1	H43	0.962876
H2	O10	0.991178
H3	O12	0.988190
O4	H8	0.978204
O4	H5	0.962143
O6	H9	0.992080
O6	H7	0.961994
O10	H11	0.962133
O12	H13	0.978012
O14	H15	0.983003
O14	H16	0.983322
O17	H19	0.962769
O17	H18	0.987891
O20	H21	0.976286
O20	H22	0.974174
O23	H24	0.979920
O23	H25	0.962404
O26	H27	0.962164
O26	H28	0.984971
O29	H30	0.982591
O29	H31	0.973054
O32	H33	0.966485
O32	H34	0.977399
O35	H36	0.978398
O35	H37	0.972100
O38	H40	0.974577
O38	H39	0.975045
O41	H44	0.987402
O41	H42	0.984078

Solvation input


CPCM Dielectric	-0.09923643Eh
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	-1144.34190275	Eh
Nuclear Repulsion	1455.22139430	Eh
Electronic Energy	-2599.56329705	Eh
One Electron Energy	-4479.29605494	Eh
Two Electron Energy	1879.73275789	Eh
Potential Energy	-2281.40813587	Eh
Kinetic Energy	1137.06623312	Eh
Virial Ratio	2.00639863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48344	-0.13240	-0.61583
y	-0.61323	-0.17444	-0.78768
z	-0.07496	0.18630	0.11135
μ [Debye]			2.55711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34190275	Eh
Dispersion correction	-0.02077342	Eh
Final Single Point Energy	-1144.21687701	Eh
CPCM Dielectric	-0.09923643	Eh
Nuclear Repulsion	1455.2213943	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.108769	-2.251295	1.740372
H	-0.502880	2.538474	-1.919536
H	-1.148963	-0.090383	-0.793220
O	2.240648	0.255444	2.006769
H	2.738566	-0.302668	2.611950
O	0.353381	3.655318	1.289658
H	0.430107	4.475595	1.786488
H	2.098277	-0.284750	1.203700
H	1.279684	3.380335	1.064215
O	0.072296	2.065938	-2.573897
H	-0.175115	2.397971	-3.442309
O	-0.617049	-0.409021	-1.562654
H	-0.406689	0.397400	-2.074370
O	-1.999020	0.581801	0.514638
H	-1.410941	0.728378	1.288568
H	-2.696168	-0.051088	0.797658
O	-2.161188	-3.376042	0.418101
H	-1.382995	-3.029937	0.918633
H	-2.356083	-4.235122	0.806591
O	-0.336070	1.266355	2.587831
H	-0.161013	2.161539	2.238660
H	0.515061	0.808734	2.464600
O	-3.858216	-1.320209	1.137901
H	-3.318120	-2.100991	0.895417
H	-4.489925	-1.234709	0.416844
O	1.750304	-3.575266	-1.474488
H	2.211916	-3.458535	-2.310654
H	0.796958	-3.499518	-1.710116
O	2.802724	2.737885	0.757379
H	2.768669	2.394065	-0.162551
H	2.749230	1.930290	1.297765
O	2.647008	1.547799	-1.710484
H	2.521964	0.651501	-1.371150
H	1.765611	1.793802	-2.053878
O	-1.490308	3.145344	-0.690824
H	-0.844655	3.438323	-0.016570
H	-1.845136	2.318857	-0.322358
O	-0.884049	-3.152116	-2.080555
H	-1.362656	-3.367508	-1.258852
H	-0.832574	-2.179237	-2.055313
O	1.685588	-1.091289	-0.332055
H	1.853099	-1.986808	-0.703852
H	-0.540174	-1.459154	2.078344
H	0.857433	-0.795617	-0.780963
H	0.500899	-1.913566	1.063631

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	H45	0.971460
O1	H43	0.963236
H2	O10	0.991114
H3	O12	0.988176
O4	H8	0.978263
O4	H5	0.962110
O6	H9	0.992208
O6	H7	0.962071
O10	H11	0.962080
O12	H13	0.977967
O14	H15	0.983000
O14	H16	0.983191
O17	H19	0.962770
O17	H18	0.987879
O20	H21	0.976688
O20	H22	0.974180
O23	H24	0.979859
O23	H25	0.962439
O26	H27	0.962229
O26	H28	0.984950
O29	H30	0.982671
O29	H31	0.973185
O32	H33	0.966506
O32	H34	0.977393
O35	H36	0.978429
O35	H37	0.971983
O38	H40	0.974567
O38	H39	0.975015
O41	H44	0.987310
O41	H42	0.983996

Solvation input


CPCM Dielectric	-0.09931332Eh
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	-1144.34190489	Eh
Nuclear Repulsion	1455.14669685	Eh
Electronic Energy	-2599.48860174	Eh
One Electron Energy	-4479.14072155	Eh
Two Electron Energy	1879.65211981	Eh
Potential Energy	-2281.40672217	Eh
Kinetic Energy	1137.06481728	Eh
Virial Ratio	2.00639989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48374	-0.13303	-0.61677
y	-0.61230	-0.17504	-0.78734
z	-0.08158	0.18601	0.10443
μ [Debye]			2.55601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34190489	Eh
Dispersion correction	-0.02077196	Eh
Final Single Point Energy	-1144.2169098	Eh
CPCM Dielectric	-0.09931332	Eh
Nuclear Repulsion	1455.14669685	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.111229	-2.252291	1.739660
H	-0.502189	2.538849	-1.920945
H	-1.148088	-0.089851	-0.790063
O	2.238339	0.254392	2.008410
H	2.738441	-0.302985	2.612493
O	0.353736	3.653936	1.288204
H	0.431175	4.475076	1.783463
H	2.096573	-0.285489	1.204835
H	1.279800	3.377647	1.063247
O	0.072590	2.065839	-2.575261
H	-0.176442	2.396012	-3.443925
O	-0.616003	-0.407455	-1.559737
H	-0.406900	0.399108	-2.071733
O	-2.000300	0.581305	0.516916
H	-1.412347	0.728704	1.290762
H	-2.697051	-0.051719	0.800514
O	-2.163694	-3.376795	0.416262
H	-1.385012	-3.032374	0.916815
H	-2.358630	-4.236796	0.802714
O	-0.337204	1.266498	2.589781
H	-0.161055	2.161134	2.240011
H	0.513902	0.808223	2.468615
O	-3.859926	-1.321003	1.141297
H	-3.319758	-2.101375	0.897979
H	-4.492328	-1.235345	0.420922
O	1.752711	-3.572169	-1.472828
H	2.213875	-3.456590	-2.309391
H	0.799318	-3.495956	-1.707901
O	2.802510	2.734973	0.755201
H	2.767561	2.391344	-0.164748
H	2.748414	1.927606	1.295849
O	2.648523	1.546244	-1.713318
H	2.523431	0.649600	-1.374681
H	1.767479	1.792204	-2.057489
O	-1.490014	3.145769	-0.692041
H	-0.843412	3.436822	-0.017840
H	-1.846661	2.319940	-0.323951
O	-0.881612	-3.149392	-2.080588
H	-1.363140	-3.366278	-1.261015
H	-0.830740	-2.176505	-2.053735
O	1.690967	-1.085712	-0.334175
H	1.857530	-1.981599	-0.705261
H	-0.542134	-1.459579	2.076725
H	0.859887	-0.792037	-0.778986
H	0.499774	-1.915636	1.064002

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	H45	0.971172
O1	H43	0.963164
H2	O10	0.991080
H3	O12	0.988122
O4	H8	0.978418
O4	H5	0.962126
O6	H9	0.992238
O6	H7	0.962055
O10	H11	0.962085
O12	H13	0.977961
O14	H15	0.982982
O14	H16	0.983163
O17	H19	0.962781
O17	H18	0.987687
O20	H21	0.976597
O20	H22	0.974207
O23	H25	0.962398
O23	H24	0.979778
O26	H27	0.962221
O26	H28	0.984899
O29	H30	0.982654
O29	H31	0.973174
O32	H33	0.966589
O32	H34	0.977337
O35	H36	0.978444
O35	H37	0.971947
O38	H40	0.974586
O38	H39	0.974992
O41	H44	0.987317
O41	H42	0.983901

Solvation input


CPCM Dielectric	-0.09934801Eh
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	-1144.34185793	Eh
Nuclear Repulsion	1455.07331104	Eh
Electronic Energy	-2599.41516897	Eh
One Electron Energy	-4478.99373025	Eh
Two Electron Energy	1879.57856127	Eh
Potential Energy	-2281.40698843	Eh
Kinetic Energy	1137.06513050	Eh
Virial Ratio	2.00639957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48902	-0.13524	-0.62426
y	-0.62105	-0.17713	-0.79818
z	-0.08181	0.18706	0.10526
μ [Debye]			2.58947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34185793	Eh
Dispersion correction	-0.02076927	Eh
Final Single Point Energy	-1144.21692062	Eh
CPCM Dielectric	-0.09934801	Eh
Nuclear Repulsion	1455.07331104	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF52_orca
O	-0.111229	-2.252291	1.739660
H	-0.502189	2.538849	-1.920945
H	-1.148088	-0.089851	-0.790063
O	2.238339	0.254392	2.008410
H	2.738441	-0.302985	2.612493
O	0.353736	3.653936	1.288204
H	0.431175	4.475076	1.783463
H	2.096573	-0.285489	1.204835
H	1.279800	3.377647	1.063247
O	0.072590	2.065839	-2.575261
H	-0.176442	2.396012	-3.443925
O	-0.616003	-0.407455	-1.559737
H	-0.406900	0.399108	-2.071733
O	-2.000300	0.581305	0.516916
H	-1.412347	0.728704	1.290762
H	-2.697051	-0.051719	0.800514
O	-2.163694	-3.376795	0.416262
H	-1.385012	-3.032374	0.916815
H	-2.358630	-4.236796	0.802714
O	-0.337204	1.266498	2.589781
H	-0.161055	2.161134	2.240011
H	0.513902	0.808223	2.468615
O	-3.859926	-1.321003	1.141297
H	-3.319758	-2.101375	0.897979
H	-4.492328	-1.235345	0.420922
O	1.752711	-3.572169	-1.472828
H	2.213875	-3.456590	-2.309391
H	0.799318	-3.495956	-1.707901
O	2.802510	2.734973	0.755201
H	2.767561	2.391344	-0.164748
H	2.748414	1.927606	1.295849
O	2.648523	1.546244	-1.713318
H	2.523431	0.649600	-1.374681
H	1.767479	1.792204	-2.057489
O	-1.490014	3.145769	-0.692041
H	-0.843412	3.436822	-0.017840
H	-1.846661	2.319940	-0.323951
O	-0.881612	-3.149392	-2.080588
H	-1.363140	-3.366278	-1.261015
H	-0.830740	-2.176505	-2.053735
O	1.690967	-1.085712	-0.334175
H	1.857530	-1.981599	-0.705261
H	-0.542134	-1.459579	2.076725
H	0.859887	-0.792037	-0.778986
H	0.499774	-1.915636	1.064002

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	H45	0.971172
O1	H43	0.963164
H2	O10	0.991080
H3	O12	0.988122
O4	H8	0.978418
O4	H5	0.962126
O6	H9	0.992238
O6	H7	0.962055
O10	H11	0.962085
O12	H13	0.977961
O14	H15	0.982982
O14	H16	0.983163
O17	H19	0.962781
O17	H18	0.987687
O20	H21	0.976597
O20	H22	0.974207
O23	H25	0.962398
O23	H24	0.979778
O26	H27	0.962221
O26	H28	0.984899
O29	H30	0.982654
O29	H31	0.973174
O32	H33	0.966589
O32	H34	0.977337
O35	H36	0.978444
O35	H37	0.971947
O38	H40	0.974586
O38	H39	0.974992
O41	H44	0.987317
O41	H42	0.983901

Solvation input


CPCM Dielectric	-0.09935059Eh
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	-1144.34185608	Eh
Nuclear Repulsion	1455.07331104	Eh
Electronic Energy	-2599.41516713	Eh
One Electron Energy	-4478.99384604	Eh
Two Electron Energy	1879.57867891	Eh
Potential Energy	-2281.40716832	Eh
Kinetic Energy	1137.06531223	Eh
Virial Ratio	2.00639941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48902	-0.13555	-0.62458
y	-0.62105	-0.17754	-0.79859
z	-0.08181	0.18726	0.10545
μ [Debye]			2.59084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34185608	Eh
Dispersion correction	-0.02076927	Eh
Final Single Point Energy	-1144.21691878	Eh
CPCM Dielectric	-0.09935059	Eh
Nuclear Repulsion	1455.07331104	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF52_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496809
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 )
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