/21H2O/21-agua/Neutral/gas CONF6

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF6_orca
O	4.938710	0.147543	-0.796570
H	4.813827	0.634419	-1.614693
H	4.445521	0.653695	-0.129474
H	-1.330253	-4.699563	-1.382634
H	-1.617928	3.626165	-2.715332
H	1.317156	0.352636	3.845326
O	2.034614	0.352291	-2.590138
H	1.440051	-0.054574	-3.243330
O	-0.466369	2.661514	1.890420
H	0.055147	2.470537	1.102251
H	2.341152	-0.401664	-2.049894
H	-1.159708	3.291152	1.567093
O	-1.533438	3.079462	-1.932131
H	-2.198302	2.336974	-2.029880
O	-1.040277	-3.801204	-1.212734
H	-0.157339	-3.711171	-1.663635
O	1.146493	-0.630120	3.880922
H	1.703076	-0.975681	4.581466
O	-3.318897	1.184616	-2.044244
H	-2.979502	0.282207	-2.149431
H	-3.743399	1.228887	-1.168050
O	-2.147664	0.457212	1.860346
H	-1.570029	1.203726	2.116413
H	-2.005599	-0.299922	2.508153
O	-0.528312	-3.416107	1.553759
H	0.387329	-3.135465	1.473277
H	-0.826775	-3.525831	0.634182
O	-1.542067	-1.561030	3.352732
H	-0.701418	-1.299807	3.757359
H	-1.304712	-2.280494	2.731473
O	0.174249	-1.206426	-3.988303
H	-0.613732	-1.189069	-3.387553
H	-0.154201	-1.169547	-4.887746
O	2.961091	1.323076	0.957215
H	2.544133	0.442890	1.047838
H	2.386949	1.798720	0.342992
O	1.697428	1.917951	3.567801
H	0.916027	2.377565	3.220040
H	2.321276	1.905537	2.825648
O	0.712048	1.900825	-0.937513
H	1.226450	1.402725	-1.632310
H	0.029230	2.433441	-1.394975
O	1.655412	-1.144456	1.251195
H	0.799270	-0.909534	0.821540
H	1.518641	-1.087696	2.221088
O	-0.513589	-0.297231	-0.078654
H	-0.116597	0.554575	-0.388092
H	-1.197691	-0.058071	0.596936
O	-2.425019	3.993777	0.650548
H	-2.130982	3.890601	-0.268695
H	-3.173967	3.384270	0.721616
O	1.214953	-3.467244	-2.550646
H	0.974023	-2.803140	-3.214945
H	1.960554	-3.074454	-2.068576
O	-1.773986	-1.256262	-2.182398
H	-1.284015	-0.910903	-1.391906
H	-1.875712	-2.199666	-1.971470
O	3.014836	-1.817302	-1.073032
H	3.872187	-1.352062	-1.004954
H	2.629217	-1.757226	-0.183071
O	-4.141943	1.600933	0.582850
H	-5.012420	1.460966	0.958592
H	-3.501223	1.094907	1.138731

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	0.960192
O1	H3	0.971824
H4	O15	0.959167
H5	O13	0.958867
H6	O17	0.998099
O7	H8	0.972473
O7	H11	0.976871
O9	H12	0.990809
O9	H10	0.964190
O13	H14	1.001443
O15	H16	0.995488
O17	H18	0.959145
O19	H20	0.969843
O19	H21	0.974617
O22	H23	0.978016
O22	H24	1.006523
O25	H27	0.973006
O25	H26	0.961060
O28	H30	0.979759
O28	H29	0.968840
O31	H33	0.958247
O31	H32	0.991018
O34	H36	0.965995
O34	H35	0.978158
O37	H39	0.969604
O37	H38	0.970964
O40	H41	0.997725
O40	H42	0.979383
O43	H45	0.981132
O43	H44	0.986291
O46	H48	0.990765
O46	H47	0.989408
O49	H51	0.968232
O49	H50	0.970624
O52	H53	0.969729
O52	H54	0.970874
O55	H56	0.992080
O55	H57	0.972034
O58	H59	0.977821
O58	H60	0.971772
O61	H62	0.958386
O61	H63	0.987719

Total SCF energy

	Value	Units
Total Energy	-1602.01562177	Eh
Nuclear Repulsion	2618.11410914	Eh
Electronic Energy	-4220.12973092	Eh
One Electron Energy	-7433.67861685	Eh
Two Electron Energy	3213.54888593	Eh
Potential Energy	-3194.07336490	Eh
Kinetic Energy	1592.05774312	Eh
Virial Ratio	2.00625472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00784	-0.08532	-1.09316
y	-0.09371	0.00149	-0.09222
z	-1.70757	0.36120	-1.34637
μ [Debye]			4.41441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01562177	Eh
Dispersion correction	-0.03241954	Eh
Final Single Point Energy	-1601.83159755	Eh
Nuclear Repulsion	2618.11410914	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF6_orca
O	4.939400	0.148680	-0.797572
H	4.811175	0.633941	-1.615962
H	4.445537	0.654165	-0.130563
H	-1.331106	-4.699710	-1.382607
H	-1.617459	3.625766	-2.716164
H	1.317409	0.352819	3.845640
O	2.034287	0.352304	-2.590218
H	1.438594	-0.054253	-3.242817
O	-0.466224	2.662136	1.891034
H	0.054944	2.469830	1.103181
H	2.341195	-0.401696	-2.049974
H	-1.158476	3.292646	1.566867
O	-1.533723	3.080469	-1.931795
H	-2.196714	2.336121	-2.029494
O	-1.040770	-3.801528	-1.212623
H	-0.157486	-3.712028	-1.663374
O	1.145635	-0.629849	3.881726
H	1.702957	-0.976007	4.581665
O	-3.319399	1.185651	-2.044697
H	-2.979477	0.283423	-2.150769
H	-3.743169	1.229058	-1.167974
O	-2.148330	0.456551	1.861693
H	-1.568452	1.202419	2.114943
H	-2.005676	-0.299969	2.510000
O	-0.527947	-3.417259	1.554288
H	0.387293	-3.136191	1.474429
H	-0.825972	-3.526080	0.634162
O	-1.542752	-1.561843	3.353399
H	-0.702242	-1.299964	3.758011
H	-1.305045	-2.280626	2.731342
O	0.174410	-1.207859	-3.988863
H	-0.613102	-1.185815	-3.387321
H	-0.154596	-1.168777	-4.888230
O	2.960499	1.323900	0.958177
H	2.543534	0.443131	1.046267
H	2.387811	1.800103	0.342943
O	1.697443	1.918493	3.568263
H	0.916505	2.378587	3.220635
H	2.322098	1.906947	2.826755
O	0.712055	1.901034	-0.937002
H	1.227748	1.402587	-1.630494
H	0.029795	2.433603	-1.395966
O	1.655667	-1.145628	1.251638
H	0.799753	-0.909080	0.822381
H	1.519957	-1.087973	2.221750
O	-0.513998	-0.297410	-0.077926
H	-0.116202	0.554189	-0.387971
H	-1.198437	-0.057282	0.597190
O	-2.425376	3.994319	0.651166
H	-2.132399	3.892727	-0.268803
H	-3.175303	3.385817	0.721777
O	1.214878	-3.468522	-2.550657
H	0.973858	-2.804279	-3.214925
H	1.960826	-3.076058	-2.068585
O	-1.774417	-1.256335	-2.182812
H	-1.283415	-0.910794	-1.392886
H	-1.875739	-2.200038	-1.972014
O	3.015050	-1.818681	-1.072962
H	3.871835	-1.351632	-1.006783
H	2.630064	-1.757314	-0.182788
O	-4.141161	1.603297	0.583984
H	-5.012129	1.460678	0.957942
H	-3.501518	1.087997	1.133110

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	0.960043
O1	H3	0.971760
H4	O15	0.959125
H5	O13	0.958955
H6	O17	0.998221
O7	H8	0.972638
O7	H11	0.977022
O9	H12	0.990878
O9	H10	0.964007
O13	H14	1.001577
O15	H16	0.995679
O17	H18	0.959348
O19	H20	0.969955
O19	H21	0.974735
O22	H23	0.978117
O22	H24	1.006466
O25	H27	0.973290
O25	H26	0.960750
O28	H30	0.979851
O28	H29	0.968890
O31	H33	0.958454
O31	H32	0.991218
O34	H36	0.966051
O34	H35	0.978455
O37	H39	0.969619
O37	H38	0.970771
O40	H41	0.997657
O40	H42	0.979672
O43	H45	0.981254
O43	H44	0.986309
O46	H48	0.990909
O46	H47	0.989743
O49	H51	0.968324
O49	H50	0.970824
O52	H53	0.969825
O52	H54	0.971010
O55	H56	0.992202
O55	H57	0.972254
O58	H59	0.978057
O58	H60	0.971797
O61	H62	0.958525
O61	H63	0.988037

Total SCF energy

	Value	Units
Total Energy	-1602.01555550	Eh
Nuclear Repulsion	2617.71065174	Eh
Electronic Energy	-4219.72620724	Eh
One Electron Energy	-7432.86387273	Eh
Two Electron Energy	3213.13766549	Eh
Potential Energy	-3194.06424360	Eh
Kinetic Energy	1592.04868810	Eh
Virial Ratio	2.00626040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00023	-0.08757	-1.08780
y	-0.09393	0.00179	-0.09214
z	-1.72461	0.36447	-1.36014
μ [Debye]			4.43308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0155555	Eh
Dispersion correction	-0.03241085	Eh
Final Single Point Energy	-1601.83159868	Eh
Nuclear Repulsion	2617.71065174	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF6_orca
O	4.938909	0.148843	-0.799031
H	4.809678	0.634461	-1.617024
H	4.446465	0.654495	-0.131147
H	-1.331638	-4.699499	-1.382464
H	-1.616567	3.626168	-2.716382
H	1.317101	0.353079	3.845869
O	2.034264	0.352276	-2.590025
H	1.438995	-0.054011	-3.243230
O	-0.466240	2.661776	1.891213
H	0.054777	2.470329	1.103111
H	2.340890	-0.401973	-2.049993
H	-1.159222	3.291836	1.567583
O	-1.533315	3.080423	-1.932266
H	-2.197428	2.337087	-2.030031
O	-1.040954	-3.801398	-1.212652
H	-0.157621	-3.712383	-1.663516
O	1.145589	-0.629664	3.881849
H	1.702878	-0.975771	4.581897
O	-3.318996	1.185578	-2.045476
H	-2.979208	0.283236	-2.150933
H	-3.743519	1.229411	-1.169139
O	-2.147994	0.456089	1.860922
H	-1.569302	1.202473	2.115555
H	-2.005855	-0.300610	2.509149
O	-0.527921	-3.417675	1.554506
H	0.387278	-3.136638	1.474844
H	-0.825756	-3.526490	0.634239
O	-1.542902	-1.561941	3.353492
H	-0.702554	-1.299958	3.758390
H	-1.305065	-2.281102	2.731903
O	0.174588	-1.206745	-3.989011
H	-0.613580	-1.188777	-3.388204
H	-0.153881	-1.168251	-4.888646
O	2.961046	1.324323	0.957497
H	2.543589	0.443881	1.047113
H	2.387127	1.800758	0.343592
O	1.697611	1.918777	3.568656
H	0.916654	2.378828	3.221146
H	2.322258	1.907218	2.827157
O	0.712374	1.901165	-0.936910
H	1.226925	1.402447	-1.630940
H	0.030020	2.434404	-1.395104
O	1.656136	-1.145557	1.251703
H	0.800124	-0.909879	0.822246
H	1.520112	-1.088148	2.221806
O	-0.513329	-0.297351	-0.078130
H	-0.116022	0.554790	-0.387489
H	-1.197764	-0.058310	0.597380
O	-2.425564	3.994654	0.651302
H	-2.132707	3.893035	-0.268722
H	-3.174868	3.385366	0.722423
O	1.214754	-3.468873	-2.550784
H	0.973625	-2.804584	-3.215004
H	1.960761	-3.076493	-2.068684
O	-1.774118	-1.256106	-2.182917
H	-1.283431	-0.911081	-1.392623
H	-1.875877	-2.199920	-1.972513
O	3.015204	-1.818731	-1.072918
H	3.872543	-1.352753	-1.006157
H	2.630260	-1.757989	-0.182672
O	-4.141472	1.601128	0.582512
H	-5.012510	1.460503	0.957093
H	-3.501340	1.092748	1.137379

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	0.960020
O1	H3	0.971727
H4	O15	0.959124
H5	O13	0.958961
H6	O17	0.998246
O7	H8	0.972672
O7	H11	0.977009
O9	H12	0.990927
O9	H10	0.963958
O13	H14	1.001575
O15	H16	0.995730
O17	H18	0.959390
O19	H20	0.969947
O19	H21	0.974735
O22	H23	0.978167
O22	H24	1.006477
O25	H27	0.973364
O25	H26	0.960686
O28	H30	0.979863
O28	H29	0.968897
O31	H33	0.958497
O31	H32	0.991212
O34	H36	0.966050
O34	H35	0.978509
O37	H39	0.969607
O37	H38	0.970723
O40	H41	0.997577
O40	H42	0.979741
O43	H45	0.981274
O43	H44	0.986273
O46	H48	0.990912
O46	H47	0.989798
O49	H51	0.968373
O49	H50	0.970843
O52	H53	0.969851
O52	H54	0.971035
O55	H56	0.992160
O55	H57	0.972322
O58	H59	0.978071
O58	H60	0.971807
O61	H62	0.958537
O61	H63	0.987976

Total SCF energy

	Value	Units
Total Energy	-1602.01552360	Eh
Nuclear Repulsion	2617.62918984	Eh
Electronic Energy	-4219.64471344	Eh
One Electron Energy	-7432.71165267	Eh
Two Electron Energy	3213.06693923	Eh
Potential Energy	-3194.06200021	Eh
Kinetic Energy	1592.04647661	Eh
Virial Ratio	2.00626178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00632	-0.08626	-1.09258
y	-0.09160	0.00090	-0.09071
z	-1.71284	0.36209	-1.35075
μ [Debye]			4.42190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0155236	Eh
Dispersion correction	-0.032406	Eh
Final Single Point Energy	-1601.83160626	Eh
Nuclear Repulsion	2617.62918984	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF6_orca
O	4.938345	0.149362	-0.800803
H	4.807437	0.634920	-1.618683
H	4.446569	0.654681	-0.132187
H	-1.331905	-4.699384	-1.382279
H	-1.615616	3.626571	-2.716590
H	1.316825	0.353409	3.846246
O	2.033980	0.351854	-2.589643
H	1.439191	-0.054568	-3.243117
O	-0.466838	2.661489	1.891409
H	0.054581	2.470569	1.103324
H	2.340463	-0.402339	-2.049640
H	-1.159699	3.291646	1.567969
O	-1.532985	3.080704	-1.932556
H	-2.197921	2.338192	-2.030561
O	-1.040965	-3.801322	-1.212508
H	-0.157801	-3.712438	-1.663551
O	1.145876	-0.629358	3.881938
H	1.702709	-0.975151	4.582356
O	-3.318620	1.185831	-2.045797
H	-2.978726	0.283569	-2.151195
H	-3.742723	1.229656	-1.169304
O	-2.147776	0.456144	1.860670
H	-1.570408	1.202892	2.116987
H	-2.006047	-0.301001	2.508538
O	-0.528051	-3.417844	1.554648
H	0.387452	-3.137238	1.474936
H	-0.825936	-3.526887	0.634556
O	-1.542853	-1.561972	3.353566
H	-0.702506	-1.300264	3.758553
H	-1.305235	-2.281593	2.732522
O	0.174793	-1.207137	-3.989098
H	-0.613180	-1.187554	-3.388197
H	-0.153740	-1.167911	-4.888577
O	2.961190	1.325073	0.957655
H	2.544558	0.444487	1.047675
H	2.386952	1.800723	0.343469
O	1.697882	1.919129	3.569252
H	0.916600	2.378712	3.221647
H	2.322223	1.907178	2.827559
O	0.712239	1.901181	-0.936709
H	1.226733	1.402743	-1.631027
H	0.029613	2.434118	-1.394564
O	1.656541	-1.145031	1.251824
H	0.800508	-0.910499	0.821863
H	1.519578	-1.088118	2.221723
O	-0.512966	-0.297471	-0.078284
H	-0.116255	0.554847	-0.387492
H	-1.197502	-0.058947	0.597240
O	-2.425865	3.995170	0.651557
H	-2.132038	3.893132	-0.267977
H	-3.174604	3.385272	0.722336
O	1.214587	-3.469350	-2.550746
H	0.974015	-2.805364	-3.215350
H	1.960455	-3.076952	-2.068597
O	-1.773663	-1.256195	-2.183176
H	-1.283612	-0.911023	-1.392641
H	-1.875888	-2.199736	-1.972326
O	3.015458	-1.819123	-1.072804
H	3.872782	-1.353462	-1.005946
H	2.630503	-1.758330	-0.182572
O	-4.141286	1.601272	0.582313
H	-5.012263	1.459813	0.956565
H	-3.501132	1.092180	1.136394

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	0.960120
O1	H3	0.971719
H4	O15	0.959158
H5	O13	0.958910
H6	O17	0.998163
O7	H8	0.972616
O7	H11	0.976904
O9	H12	0.990842
O9	H10	0.964057
O13	H14	1.001533
O15	H16	0.995650
O17	H18	0.959282
O19	H20	0.969904
O19	H21	0.974692
O22	H23	0.978103
O22	H24	1.006523
O25	H27	0.973240
O25	H26	0.960854
O28	H30	0.979802
O28	H29	0.968859
O31	H33	0.958402
O31	H32	0.991144
O34	H36	0.966031
O34	H35	0.978324
O37	H39	0.969563
O37	H38	0.970797
O40	H41	0.997608
O40	H42	0.979608
O43	H45	0.981174
O43	H44	0.986237
O46	H48	0.990866
O46	H47	0.989664
O49	H51	0.968295
O49	H50	0.970716
O52	H53	0.969768
O52	H54	0.970960
O55	H56	0.992088
O55	H57	0.972202
O58	H59	0.977913
O58	H60	0.971802
O61	H62	0.958476
O61	H63	0.987916

Total SCF energy

	Value	Units
Total Energy	-1602.01556218	Eh
Nuclear Repulsion	2617.57903943	Eh
Electronic Energy	-4219.59460160	Eh
One Electron Energy	-7432.61135841	Eh
Two Electron Energy	3213.01675681	Eh
Potential Energy	-3194.06663704	Eh
Kinetic Energy	1592.05107486	Eh
Virial Ratio	2.00625890

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00969	-0.08613	-1.09582
y	-0.09510	0.00078	-0.09432
z	-1.71078	0.36169	-1.34909
μ [Debye]			4.42430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01556218	Eh
Dispersion correction	-0.03240411	Eh
Final Single Point Energy	-1601.83167937	Eh
Nuclear Repulsion	2617.57903943	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF6_orca
O	4.937661	0.149822	-0.802131
H	4.806679	0.635023	-1.620262
H	4.445953	0.655506	-0.133798
H	-1.332017	-4.699464	-1.382202
H	-1.615460	3.626765	-2.716896
H	1.316991	0.353522	3.846509
O	2.033961	0.351597	-2.589181
H	1.439075	-0.054658	-3.242636
O	-0.467020	2.661657	1.891830
H	0.054183	2.470132	1.103701
H	2.340286	-0.402699	-2.049313
H	-1.159718	3.291806	1.568259
O	-1.532697	3.081426	-1.932531
H	-2.196755	2.338149	-2.030529
O	-1.041034	-3.801427	-1.212319
H	-0.157958	-3.712441	-1.663444
O	1.145585	-0.629111	3.882303
H	1.702566	-0.975038	4.582481
O	-3.318079	1.186330	-2.046343
H	-2.978507	0.283978	-2.151836
H	-3.742445	1.230001	-1.169985
O	-2.148075	0.455764	1.860993
H	-1.569802	1.202114	2.116265
H	-2.006163	-0.301172	2.509055
O	-0.527895	-3.418463	1.554850
H	0.387556	-3.137440	1.475210
H	-0.825872	-3.527027	0.634784
O	-1.543103	-1.562516	3.353824
H	-0.702796	-1.300572	3.758705
H	-1.305300	-2.281740	2.732444
O	0.174896	-1.206318	-3.989157
H	-0.613351	-1.188818	-3.388610
H	-0.153341	-1.167848	-4.888731
O	2.961169	1.325194	0.958139
H	2.544449	0.444687	1.047375
H	2.387205	1.801355	0.344096
O	1.697934	1.919320	3.569688
H	0.916722	2.379122	3.222177
H	2.322360	1.907630	2.828088
O	0.712017	1.901276	-0.936432
H	1.226791	1.402816	-1.630531
H	0.029609	2.434134	-1.394582
O	1.656486	-1.145601	1.251976
H	0.800546	-0.909789	0.822603
H	1.520369	-1.087677	2.221886
O	-0.513063	-0.297616	-0.078151
H	-0.116127	0.554543	-0.387361
H	-1.197624	-0.058790	0.597211
O	-2.425990	3.995217	0.651915
H	-2.132629	3.893936	-0.267779
H	-3.174941	3.385603	0.722412
O	1.214385	-3.469869	-2.550960
H	0.973836	-2.805614	-3.215240
H	1.960310	-3.077729	-2.068771
O	-1.773631	-1.256081	-2.183250
H	-1.283154	-0.910772	-1.393081
H	-1.875570	-2.199558	-1.972218
O	3.015470	-1.819942	-1.072684
H	3.872436	-1.353664	-1.006660
H	2.630884	-1.758621	-0.182340
O	-4.141042	1.600741	0.581685
H	-5.012059	1.459924	0.956021
H	-3.501103	1.091972	1.136251

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	0.960164
O1	H3	0.971680
H4	O15	0.959167
H5	O13	0.958891
H6	O17	0.998113
O7	H8	0.972592
O7	H11	0.976860
O9	H12	0.990766
O9	H10	0.964096
O13	H14	1.001518
O15	H16	0.995618
O17	H18	0.959241
O19	H20	0.969885
O19	H21	0.974678
O22	H23	0.978060
O22	H24	1.006517
O25	H27	0.973190
O25	H26	0.960920
O28	H30	0.979769
O28	H29	0.968844
O31	H33	0.958359
O31	H32	0.991109
O34	H36	0.966029
O34	H35	0.978218
O37	H39	0.969544
O37	H38	0.970811
O40	H41	0.997611
O40	H42	0.979551
O43	H45	0.981126
O43	H44	0.986206
O46	H48	0.990846
O46	H47	0.989618
O49	H51	0.968260
O49	H50	0.970647
O52	H53	0.969725
O52	H54	0.970919
O55	H56	0.992055
O55	H57	0.972150
O58	H59	0.977837
O58	H60	0.971792
O61	H62	0.958451
O61	H63	0.987882

Total SCF energy

	Value	Units
Total Energy	-1602.01543584	Eh
Nuclear Repulsion	2617.48582869	Eh
Electronic Energy	-4219.50126453	Eh
One Electron Energy	-7432.42002914	Eh
Two Electron Energy	3212.91876461	Eh
Potential Energy	-3194.06639339	Eh
Kinetic Energy	1592.05095755	Eh
Virial Ratio	2.00625889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00696	-0.08610	-1.09306
y	-0.09257	0.00094	-0.09163
z	-1.71416	0.36178	-1.35238
μ [Debye]			4.42603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01543584	Eh
Dispersion correction	-0.03240165	Eh
Final Single Point Energy	-1601.83158967	Eh
Nuclear Repulsion	2617.48582869	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF6_orca
O	4.937231	0.150274	-0.803631
H	4.805807	0.635545	-1.621579
H	4.445755	0.655776	-0.135025
H	-1.332375	-4.699546	-1.381945
H	-1.615025	3.627592	-2.716516
H	1.316969	0.353606	3.846695
O	2.033869	0.351448	-2.589268
H	1.438705	-0.055065	-3.242408
O	-0.467118	2.661672	1.892326
H	0.054069	2.470344	1.104234
H	2.340395	-0.402647	-2.049113
H	-1.159855	3.291867	1.568839
O	-1.532164	3.081520	-1.932618
H	-2.196448	2.338500	-2.030963
O	-1.041415	-3.801481	-1.212359
H	-0.158104	-3.712826	-1.663177
O	1.145314	-0.629009	3.882673
H	1.702596	-0.974985	4.582701
O	-3.317908	1.186694	-2.046881
H	-2.978063	0.284419	-2.152334
H	-3.742423	1.230223	-1.170556
O	-2.148289	0.455150	1.861128
H	-1.569678	1.201536	2.115683
H	-2.006203	-0.301338	2.509570
O	-0.527719	-3.418553	1.555102
H	0.387658	-3.137782	1.475487
H	-0.825564	-3.527501	0.634956
O	-1.543363	-1.562883	3.354073
H	-0.703124	-1.300632	3.758930
H	-1.305354	-2.282016	2.732633
O	0.175210	-1.207332	-3.989475
H	-0.612582	-1.187412	-3.388298
H	-0.153548	-1.167290	-4.888875
O	2.961484	1.325747	0.957670
H	2.544487	0.445397	1.048151
H	2.386595	1.801838	0.344427
O	1.697819	1.919623	3.569961
H	0.916848	2.379752	3.222553
H	2.322466	1.908226	2.828497
O	0.712235	1.901376	-0.936316
H	1.226251	1.402301	-1.630449
H	0.030083	2.434850	-1.394367
O	1.656929	-1.145403	1.252251
H	0.801009	-0.910322	0.822400
H	1.520116	-1.088178	2.222144
O	-0.512999	-0.297748	-0.077918
H	-0.115776	0.554413	-0.387023
H	-1.197339	-0.058787	0.597619
O	-2.426093	3.995399	0.652063
H	-2.133171	3.894360	-0.267859
H	-3.175238	3.385958	0.722754
O	1.214388	-3.470619	-2.550837
H	0.973581	-2.806637	-3.215358
H	1.960321	-3.078146	-2.068863
O	-1.773481	-1.255837	-2.183395
H	-1.283043	-0.911198	-1.392876
H	-1.875326	-2.199628	-1.973285
O	3.015200	-1.820324	-1.072683
H	3.872298	-1.354095	-1.006938
H	2.630938	-1.759261	-0.182181
O	-4.140809	1.600456	0.581167
H	-5.011993	1.459558	0.955208
H	-3.500977	1.092070	1.136265

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	0.960104
O1	H3	0.971656
H4	O15	0.959134
H5	O13	0.958935
H6	O17	0.998144
O7	H8	0.972659
O7	H11	0.976926
O9	H12	0.990795
O9	H10	0.964018
O13	H14	1.001511
O15	H16	0.995658
O17	H18	0.959324
O19	H20	0.969905
O19	H21	0.974707
O22	H23	0.978101
O22	H24	1.006449
O25	H27	0.973268
O25	H26	0.960774
O28	H30	0.979790
O28	H29	0.968858
O31	H33	0.958439
O31	H32	0.991174
O34	H36	0.966037
O34	H35	0.978309
O37	H39	0.969579
O37	H38	0.970735
O40	H41	0.997551
O40	H42	0.979661
O43	H45	0.981165
O43	H44	0.986222
O46	H48	0.990845
O46	H47	0.989702
O49	H51	0.968315
O49	H50	0.970705
O52	H53	0.969767
O52	H54	0.970953
O55	H56	0.992082
O55	H57	0.972245
O58	H59	0.977910
O58	H60	0.971792
O61	H62	0.958499
O61	H63	0.987915

Total SCF energy

	Value	Units
Total Energy	-1602.01541007	Eh
Nuclear Repulsion	2617.36499269	Eh
Electronic Energy	-4219.38040276	Eh
One Electron Energy	-7432.18061856	Eh
Two Electron Energy	3212.80021580	Eh
Potential Energy	-3194.06392482	Eh
Kinetic Energy	1592.04851475	Eh
Virial Ratio	2.00626042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00791	-0.08677	-1.09468
y	-0.08948	0.00054	-0.08894
z	-1.71159	0.36187	-1.34972
μ [Debye]			4.42301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01541007	Eh
Dispersion correction	-0.03239808	Eh
Final Single Point Energy	-1601.83159162	Eh
Nuclear Repulsion	2617.36499269	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF6_orca
O	4.937231	0.150274	-0.803631
H	4.805807	0.635545	-1.621579
H	4.445755	0.655776	-0.135025
H	-1.332375	-4.699546	-1.381945
H	-1.615025	3.627592	-2.716516
H	1.316969	0.353606	3.846695
O	2.033869	0.351448	-2.589268
H	1.438705	-0.055065	-3.242408
O	-0.467118	2.661672	1.892326
H	0.054069	2.470344	1.104234
H	2.340395	-0.402647	-2.049113
H	-1.159855	3.291867	1.568839
O	-1.532164	3.081520	-1.932618
H	-2.196448	2.338500	-2.030963
O	-1.041415	-3.801481	-1.212359
H	-0.158104	-3.712826	-1.663177
O	1.145314	-0.629009	3.882673
H	1.702596	-0.974985	4.582701
O	-3.317908	1.186694	-2.046881
H	-2.978063	0.284419	-2.152334
H	-3.742423	1.230223	-1.170556
O	-2.148289	0.455150	1.861128
H	-1.569678	1.201536	2.115683
H	-2.006203	-0.301338	2.509570
O	-0.527719	-3.418553	1.555102
H	0.387658	-3.137782	1.475487
H	-0.825564	-3.527501	0.634956
O	-1.543363	-1.562883	3.354073
H	-0.703124	-1.300632	3.758930
H	-1.305354	-2.282016	2.732633
O	0.175210	-1.207332	-3.989475
H	-0.612582	-1.187412	-3.388298
H	-0.153548	-1.167290	-4.888875
O	2.961484	1.325747	0.957670
H	2.544487	0.445397	1.048151
H	2.386595	1.801838	0.344427
O	1.697819	1.919623	3.569961
H	0.916848	2.379752	3.222553
H	2.322466	1.908226	2.828497
O	0.712235	1.901376	-0.936316
H	1.226251	1.402301	-1.630449
H	0.030083	2.434850	-1.394367
O	1.656929	-1.145403	1.252251
H	0.801009	-0.910322	0.822400
H	1.520116	-1.088178	2.222144
O	-0.512999	-0.297748	-0.077918
H	-0.115776	0.554413	-0.387023
H	-1.197339	-0.058787	0.597619
O	-2.426093	3.995399	0.652063
H	-2.133171	3.894360	-0.267859
H	-3.175238	3.385958	0.722754
O	1.214388	-3.470619	-2.550837
H	0.973581	-2.806637	-3.215358
H	1.960321	-3.078146	-2.068863
O	-1.773481	-1.255837	-2.183395
H	-1.283043	-0.911198	-1.392876
H	-1.875326	-2.199628	-1.973285
O	3.015200	-1.820324	-1.072683
H	3.872298	-1.354095	-1.006938
H	2.630938	-1.759261	-0.182181
O	-4.140809	1.600456	0.581167
H	-5.011993	1.459558	0.955208
H	-3.500977	1.092070	1.136265

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	0.960104
O1	H3	0.971656
H4	O15	0.959134
H5	O13	0.958935
H6	O17	0.998144
O7	H8	0.972659
O7	H11	0.976926
O9	H12	0.990795
O9	H10	0.964018
O13	H14	1.001511
O15	H16	0.995658
O17	H18	0.959324
O19	H20	0.969905
O19	H21	0.974707
O22	H23	0.978101
O22	H24	1.006449
O25	H27	0.973268
O25	H26	0.960774
O28	H30	0.979790
O28	H29	0.968858
O31	H33	0.958439
O31	H32	0.991174
O34	H36	0.966037
O34	H35	0.978309
O37	H39	0.969579
O37	H38	0.970735
O40	H41	0.997551
O40	H42	0.979661
O43	H45	0.981165
O43	H44	0.986222
O46	H48	0.990845
O46	H47	0.989702
O49	H51	0.968315
O49	H50	0.970705
O52	H53	0.969767
O52	H54	0.970953
O55	H56	0.992082
O55	H57	0.972245
O58	H59	0.977910
O58	H60	0.971792
O61	H62	0.958499
O61	H63	0.987915

Total SCF energy

	Value	Units
Total Energy	-1602.01543887	Eh
Nuclear Repulsion	2617.36499269	Eh
Electronic Energy	-4219.38043155	Eh
One Electron Energy	-7432.18095572	Eh
Two Electron Energy	3212.80052417	Eh
Potential Energy	-3194.06448781	Eh
Kinetic Energy	1592.04904895	Eh
Virial Ratio	2.00626010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00791	-0.08688	-1.09479
y	-0.08948	0.00028	-0.08920
z	-1.71159	0.36176	-1.34983
μ [Debye]			4.42343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01543887	Eh
Dispersion correction	-0.03239808	Eh
Final Single Point Energy	-1601.83162041	Eh
Nuclear Repulsion	2617.36499269	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495658
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
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