/21H2O/21-agua/basicity/water CONF32

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF32_orca
O	-1.066685	-3.967607	-0.466051
O	-0.522818	-3.126731	2.063132
O	-2.198175	0.968744	2.084663
O	-1.043514	-0.165429	-4.232207
O	-3.138771	-2.157176	-0.892005
O	0.889014	-1.110980	-2.609780
O	-3.005369	2.444878	0.022927
O	1.981519	-2.059043	1.863933
O	1.697738	0.561421	1.319549
O	-2.444424	0.355931	-1.871261
O	0.953813	-3.540070	-1.852760
O	-1.388766	2.622541	4.103707
O	-0.635558	3.744033	-0.610389
O	3.566969	-0.854899	-1.881172
O	1.089152	2.526242	3.115637
O	3.139925	1.640379	-0.654512
O	-0.204383	-0.254642	-0.317002
O	1.093857	2.454018	-2.323620
O	3.008531	-3.187987	-0.414894
O	1.328461	4.322685	1.093806
O	-3.013004	-1.676446	1.739395
H	-1.797459	-3.365822	-0.724767
H	-0.853409	-3.714285	0.462497
H	-3.981149	-2.580113	-1.088322
H	-1.467665	-0.910941	-4.668470
H	0.252643	-0.807816	-3.304194
H	-0.472009	-3.852782	2.693039
H	-2.537746	1.527558	1.335274
H	0.373258	-2.722426	2.047942
H	-1.291817	0.765122	1.827256
H	-1.627663	0.044511	-3.474708
H	-3.165828	-1.948242	0.077139
H	0.529045	-0.738906	-1.767233
H	-2.186495	2.950961	-0.154420
H	-3.006502	1.763108	-0.671341
H	1.941793	-1.084377	1.715940
H	2.518307	-2.182926	2.653733
H	1.466333	1.231758	1.998250
H	2.283191	1.006784	0.653311
H	-1.620825	0.341435	-1.349291
H	-2.851090	-0.501034	-1.631350
H	0.099854	-3.712440	-1.263796
H	0.865678	-2.602557	-2.250775
H	-1.794270	2.036811	3.427993
H	-1.699475	3.504810	3.876186
H	-0.858027	4.577552	-1.038694
H	0.045181	3.977058	0.072853
H	2.681980	-0.875276	-2.295125
H	4.190581	-0.914486	-2.612329
H	1.720344	2.621960	3.836149
H	0.188379	2.567912	3.528183
H	3.420270	0.810977	-1.084435
H	2.423147	1.975326	-1.235711
H	0.458621	0.113026	0.323935
H	-0.523820	-1.070252	0.083972
H	0.689889	1.606794	-2.534120
H	0.442589	2.901565	-1.744240
H	3.360772	-2.411914	-0.895334
H	1.779897	-3.475043	-1.232372
H	2.085301	3.993299	0.598232
H	1.255550	3.713147	1.860525
H	-2.797836	-0.731345	1.866048
H	-2.182882	-2.140730	1.938603
H	2.681542	-2.817953	0.434990

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H22	0.981382
O1	H23	0.985830
O2	H27	0.962556
O2	H29	0.983181
O3	H28	0.994568
O3	H30	0.963953
O4	H31	0.979341
O4	H25	0.962298
O5	H32	0.991779
O5	H24	0.962817
O6	H33	0.988889
O6	H26	0.989488
O7	H35	0.973047
O7	H34	0.978839
O8	H37	0.962950
O8	H36	0.986638
O9	H38	0.981598
O9	H39	0.992460
O10	H40	0.975181
O10	H41	0.978429
O11	H59	1.035145
O11	H43	1.022308
O11	H42	1.051587
O12	H45	0.962655
O12	H44	0.981887
O13	H46	0.963167
O13	H47	0.992233
O14	H48	0.977230
O14	H49	0.962826
O15	H51	0.991626
O15	H50	0.962654
O16	H53	0.981709
O16	H52	0.975364
O17	H55	0.963348
O17	H54	0.992751
O18	H56	0.961919
O18	H57	0.979862
O19	H64	0.982929
O19	H58	0.978359
O20	H60	0.962754
O20	H61	0.982197
O21	H62	0.977525
O21	H63	0.971775

Solvation input


CPCM Dielectric	-0.21955684Eh
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	-1602.55115117	Eh
Nuclear Repulsion	2626.80270113	Eh
Electronic Energy	-4229.35385229	Eh
One Electron Energy	-7422.43233458	Eh
Two Electron Energy	3193.07848228	Eh
Potential Energy	-3194.77359763	Eh
Kinetic Energy	1592.22244647	Eh
Virial Ratio	2.00648697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71309	0.57976	1.29285
y	-0.15607	-1.54015	-1.69623
z	1.46360	-0.16598	1.29762
μ [Debye]			6.34558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.55115117	Eh
Dispersion correction	-0.03241559	Eh
Final Single Point Energy	-1602.37290933	Eh
CPCM Dielectric	-0.21955684	Eh
Nuclear Repulsion	2626.80270113	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF32_orca
O	-1.066555	-3.967583	-0.467348
O	-0.522743	-3.127374	2.062055
O	-2.198038	0.968797	2.083810
O	-1.045539	-0.169346	-4.235037
O	-3.138896	-2.157307	-0.892372
O	0.889008	-1.110707	-2.611401
O	-3.006497	2.445107	0.022541
O	1.981519	-2.059540	1.864213
O	1.698346	0.560898	1.320138
O	-2.444259	0.355578	-1.871939
O	0.954673	-3.539593	-1.852819
O	-1.389189	2.621260	4.104095
O	-0.636341	3.744377	-0.610366
O	3.566046	-0.854593	-1.881653
O	1.089322	2.525163	3.116630
O	3.139967	1.640089	-0.654156
O	-0.203322	-0.254160	-0.317927
O	1.093867	2.454158	-2.322976
O	3.009334	-3.187484	-0.414875
O	1.327700	4.322372	1.094574
O	-3.012467	-1.676272	1.738630
H	-1.795377	-3.363333	-0.725479
H	-0.853045	-3.716286	0.461707
H	-3.982047	-2.578371	-1.089124
H	-1.474532	-0.918765	-4.659871
H	0.251290	-0.808936	-3.305061
H	-0.472944	-3.851086	2.694711
H	-2.537805	1.529111	1.335636
H	0.372971	-2.722136	2.047860
H	-1.291463	0.766502	1.826106
H	-1.624781	0.051417	-3.476683
H	-3.165882	-1.948145	0.076728
H	0.529923	-0.738253	-1.768628
H	-2.187498	2.951152	-0.154309
H	-3.006974	1.763065	-0.671434
H	1.942354	-1.084817	1.716585
H	2.518638	-2.184120	2.653670
H	1.465757	1.230592	1.999052
H	2.282542	1.007680	0.653757
H	-1.621290	0.343149	-1.348963
H	-2.849927	-0.501614	-1.631100
H	0.100954	-3.713263	-1.263841
H	0.865373	-2.602060	-2.250536
H	-1.794699	2.037642	3.426594
H	-1.698134	3.504523	3.877974
H	-0.856415	4.578472	-1.038706
H	0.044402	3.975822	0.073388
H	2.682325	-0.876741	-2.298257
H	4.192051	-0.914488	-2.610788
H	1.720369	2.622298	3.837061
H	0.188446	2.570674	3.528550
H	3.420575	0.810866	-1.084207
H	2.422773	1.974463	-1.235187
H	0.459538	0.112442	0.323747
H	-0.524353	-1.069343	0.082639
H	0.691087	1.606933	-2.535849
H	0.441719	2.899608	-1.743064
H	3.361415	-2.410454	-0.893937
H	1.780432	-3.474125	-1.232065
H	2.085066	3.993863	0.599190
H	1.255267	3.712749	1.861276
H	-2.797290	-0.731223	1.865613
H	-2.182515	-2.140711	1.938223
H	2.681465	-2.818926	0.435316

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H22	0.981291
O1	H23	0.985840
O2	H27	0.962545
O2	H29	0.983221
O3	H28	0.994564
O3	H30	0.963957
O4	H31	0.979468
O4	H25	0.962366
O5	H32	0.991782
O5	H24	0.962762
O6	H33	0.988904
O6	H26	0.989401
O7	H35	0.973028
O7	H34	0.978834
O8	H37	0.962943
O8	H36	0.986617
O9	H38	0.981586
O9	H39	0.992453
O10	H40	0.975160
O10	H41	0.978442
O11	H59	1.035133
O11	H43	1.022312
O11	H42	1.051614
O12	H45	0.962669
O12	H44	0.981864
O13	H46	0.963131
O13	H47	0.992218
O14	H48	0.977247
O14	H49	0.962864
O15	H51	0.991628
O15	H50	0.962640
O16	H53	0.981718
O16	H52	0.975344
O17	H55	0.963347
O17	H54	0.992737
O18	H56	0.961944
O18	H57	0.979806
O19	H64	0.982933
O19	H58	0.978385
O20	H60	0.962770
O20	H61	0.982201
O21	H62	0.977519
O21	H63	0.971783

Solvation input


CPCM Dielectric	-0.21961730Eh
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	-1602.55111146	Eh
Nuclear Repulsion	2626.68052857	Eh
Electronic Energy	-4229.23164003	Eh
One Electron Energy	-7422.17888658	Eh
Two Electron Energy	3192.94724655	Eh
Potential Energy	-3194.77241397	Eh
Kinetic Energy	1592.22130251	Eh
Virial Ratio	2.00648767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71709	0.58042	1.29751
y	-0.14084	-1.54074	-1.68158
z	1.48201	-0.16633	1.31569
μ [Debye]			6.35055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.55111146	Eh
Dispersion correction	-0.03241357	Eh
Final Single Point Energy	-1602.3729001	Eh
CPCM Dielectric	-0.2196173	Eh
Nuclear Repulsion	2626.68052857	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF32_orca
O	-1.065894	-3.967319	-0.467645
O	-0.522977	-3.127151	2.062107
O	-2.197658	0.969692	2.083705
O	-1.048217	-0.170435	-4.234713
O	-3.138373	-2.156483	-0.892705
O	0.888865	-1.110469	-2.612579
O	-3.007112	2.446082	0.022943
O	1.981360	-2.059809	1.864741
O	1.698460	0.560698	1.320610
O	-2.444695	0.357004	-1.870940
O	0.955377	-3.539208	-1.853008
O	-1.389213	2.622113	4.104291
O	-0.636281	3.744118	-0.610279
O	3.566186	-0.854994	-1.881824
O	1.089499	2.525392	3.117296
O	3.139956	1.639729	-0.653726
O	-0.202697	-0.253906	-0.318469
O	1.094189	2.453463	-2.322782
O	3.009518	-3.187300	-0.414332
O	1.327296	4.322454	1.095188
O	-3.012010	-1.675660	1.738219
H	-1.795796	-3.364320	-0.725660
H	-0.852570	-3.715734	0.461343
H	-3.981563	-2.577222	-1.090016
H	-1.474590	-0.921156	-4.659819
H	0.250583	-0.809530	-3.306048
H	-0.473740	-3.850689	2.694996
H	-2.538515	1.528461	1.334905
H	0.372976	-2.722450	2.048027
H	-1.291276	0.767373	1.825321
H	-1.627686	0.046060	-3.475569
H	-3.165615	-1.947789	0.076503
H	0.529952	-0.737882	-1.769792
H	-2.188090	2.951837	-0.154516
H	-3.008381	1.764149	-0.671099
H	1.942226	-1.085056	1.717341
H	2.518671	-2.184679	2.654017
H	1.466545	1.230587	1.999538
H	2.283600	1.006693	0.654519
H	-1.620571	0.343777	-1.349903
H	-2.849604	-0.500821	-1.630883
H	0.101032	-3.712482	-1.264790
H	0.866610	-2.601995	-2.251529
H	-1.794478	2.037485	3.427480
H	-1.697961	3.505090	3.876894
H	-0.856388	4.578060	-1.038916
H	0.044184	3.976135	0.073489
H	2.682397	-0.875792	-2.298378
H	4.192167	-0.914582	-2.610994
H	1.720456	2.622655	3.837784
H	0.188641	2.567054	3.529593
H	3.420315	0.810459	-1.083893
H	2.422764	1.974207	-1.234704
H	0.460048	0.112652	0.323311
H	-0.523938	-1.069017	0.082054
H	0.690761	1.606484	-2.535332
H	0.442086	2.900220	-1.743843
H	3.361605	-2.410781	-0.894246
H	1.780728	-3.473750	-1.231690
H	2.084736	3.993731	0.600058
H	1.254542	3.713001	1.861960
H	-2.796648	-0.730624	1.865068
H	-2.182118	-2.140260	1.937729
H	2.682052	-2.817907	0.435625

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H22	0.981293
O1	H23	0.985810
O2	H27	0.962538
O2	H29	0.983216
O3	H28	0.994539
O3	H30	0.963962
O4	H31	0.979262
O4	H25	0.962336
O5	H32	0.991796
O5	H24	0.962768
O6	H33	0.988903
O6	H26	0.989377
O7	H35	0.973000
O7	H34	0.978814
O8	H37	0.962939
O8	H36	0.986611
O9	H38	0.981570
O9	H39	0.992460
O10	H40	0.975108
O10	H41	0.978490
O11	H59	1.035145
O11	H43	1.022285
O11	H42	1.051632
O12	H45	0.962644
O12	H44	0.981887
O13	H46	0.963139
O13	H47	0.992171
O14	H48	0.977258
O14	H49	0.962856
O15	H51	0.991600
O15	H50	0.962637
O16	H53	0.981721
O16	H52	0.975363
O17	H55	0.963338
O17	H54	0.992712
O18	H56	0.961928
O18	H57	0.979796
O19	H64	0.982910
O19	H58	0.978399
O20	H60	0.962771
O20	H61	0.982174
O21	H62	0.977530
O21	H63	0.971791

Solvation input


CPCM Dielectric	-0.21961897Eh
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	-1602.55111599	Eh
Nuclear Repulsion	2626.63770292	Eh
Electronic Energy	-4229.18881890	Eh
One Electron Energy	-7422.09545708	Eh
Two Electron Energy	3192.90663818	Eh
Potential Energy	-3194.77307893	Eh
Kinetic Energy	1592.22196294	Eh
Virial Ratio	2.00648726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71801	0.58151	1.29953
y	-0.15140	-1.54175	-1.69314
z	1.47618	-0.16668	1.30950
μ [Debye]			6.36480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.55111599	Eh
Dispersion correction	-0.03241169	Eh
Final Single Point Energy	-1602.37291581	Eh
CPCM Dielectric	-0.21961897	Eh
Nuclear Repulsion	2626.63770292	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF32_orca
O	-1.065894	-3.967319	-0.467645
O	-0.522977	-3.127151	2.062107
O	-2.197658	0.969692	2.083705
O	-1.048217	-0.170435	-4.234713
O	-3.138373	-2.156483	-0.892705
O	0.888865	-1.110469	-2.612579
O	-3.007112	2.446082	0.022943
O	1.981360	-2.059809	1.864741
O	1.698460	0.560698	1.320610
O	-2.444695	0.357004	-1.870940
O	0.955377	-3.539208	-1.853008
O	-1.389213	2.622113	4.104291
O	-0.636281	3.744118	-0.610279
O	3.566186	-0.854994	-1.881824
O	1.089499	2.525392	3.117296
O	3.139956	1.639729	-0.653726
O	-0.202697	-0.253906	-0.318469
O	1.094189	2.453463	-2.322782
O	3.009518	-3.187300	-0.414332
O	1.327296	4.322454	1.095188
O	-3.012010	-1.675660	1.738219
H	-1.795796	-3.364320	-0.725660
H	-0.852570	-3.715734	0.461343
H	-3.981563	-2.577222	-1.090016
H	-1.474590	-0.921156	-4.659819
H	0.250583	-0.809530	-3.306048
H	-0.473740	-3.850689	2.694996
H	-2.538515	1.528461	1.334905
H	0.372976	-2.722450	2.048027
H	-1.291276	0.767373	1.825321
H	-1.627686	0.046060	-3.475569
H	-3.165615	-1.947789	0.076503
H	0.529952	-0.737882	-1.769792
H	-2.188090	2.951837	-0.154516
H	-3.008381	1.764149	-0.671099
H	1.942226	-1.085056	1.717341
H	2.518671	-2.184679	2.654017
H	1.466545	1.230587	1.999538
H	2.283600	1.006693	0.654519
H	-1.620571	0.343777	-1.349903
H	-2.849604	-0.500821	-1.630883
H	0.101032	-3.712482	-1.264790
H	0.866610	-2.601995	-2.251529
H	-1.794478	2.037485	3.427480
H	-1.697961	3.505090	3.876894
H	-0.856388	4.578060	-1.038916
H	0.044184	3.976135	0.073489
H	2.682397	-0.875792	-2.298378
H	4.192167	-0.914582	-2.610994
H	1.720456	2.622655	3.837784
H	0.188641	2.567054	3.529593
H	3.420315	0.810459	-1.083893
H	2.422764	1.974207	-1.234704
H	0.460048	0.112652	0.323311
H	-0.523938	-1.069017	0.082054
H	0.690761	1.606484	-2.535332
H	0.442086	2.900220	-1.743843
H	3.361605	-2.410781	-0.894246
H	1.780728	-3.473750	-1.231690
H	2.084736	3.993731	0.600058
H	1.254542	3.713001	1.861960
H	-2.796648	-0.730624	1.865068
H	-2.182118	-2.140260	1.937729
H	2.682052	-2.817907	0.435625

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H22	0.981293
O1	H23	0.985810
O2	H27	0.962538
O2	H29	0.983216
O3	H28	0.994539
O3	H30	0.963962
O4	H31	0.979262
O4	H25	0.962336
O5	H32	0.991796
O5	H24	0.962768
O6	H33	0.988903
O6	H26	0.989377
O7	H35	0.973000
O7	H34	0.978814
O8	H37	0.962939
O8	H36	0.986611
O9	H38	0.981570
O9	H39	0.992460
O10	H40	0.975108
O10	H41	0.978490
O11	H59	1.035145
O11	H43	1.022285
O11	H42	1.051632
O12	H45	0.962644
O12	H44	0.981887
O13	H46	0.963139
O13	H47	0.992171
O14	H48	0.977258
O14	H49	0.962856
O15	H51	0.991600
O15	H50	0.962637
O16	H53	0.981721
O16	H52	0.975363
O17	H55	0.963338
O17	H54	0.992712
O18	H56	0.961928
O18	H57	0.979796
O19	H64	0.982910
O19	H58	0.978399
O20	H60	0.962771
O20	H61	0.982174
O21	H62	0.977530
O21	H63	0.971791

Solvation input


CPCM Dielectric	-0.21961765Eh
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	-1602.55109825	Eh
Nuclear Repulsion	2626.63770292	Eh
Electronic Energy	-4229.18880117	Eh
One Electron Energy	-7422.09528219	Eh
Two Electron Energy	3192.90648102	Eh
Potential Energy	-3194.77285731	Eh
Kinetic Energy	1592.22175906	Eh
Virial Ratio	2.00648737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71801	0.58168	1.29970
y	-0.15140	-1.54159	-1.69298
z	1.47618	-0.16655	1.30964
μ [Debye]			6.36494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.55109825	Eh
Dispersion correction	-0.03241169	Eh
Final Single Point Energy	-1602.37289807	Eh
CPCM Dielectric	-0.21961765	Eh
Nuclear Repulsion	2626.63770292	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/basicity/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495650
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H43O21
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