/21H2O/21-agua/basicity/water CONF20

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF20_orca
O	-1.041435	-3.965624	-0.478653
O	-0.511782	-3.122356	2.053175
O	-2.209772	0.965269	2.069157
O	-1.024535	-0.161501	-4.245090
O	-3.128362	-2.171041	-0.910598
O	0.906002	-1.100093	-2.616832
O	-3.021127	2.431625	0.001872
O	1.987577	-2.042865	1.862507
O	1.685216	0.575590	1.317609
O	-2.443876	0.344593	-1.888963
O	0.982279	-3.528410	-1.859042
O	-1.417388	2.629800	4.087784
O	-0.656459	3.747643	-0.621681
O	3.578064	-0.829749	-1.880190
O	1.065575	2.542292	3.109747
O	3.128244	1.659170	-0.652255
O	-0.203555	-0.253283	-0.329029
O	1.084530	2.464480	-2.328474
O	3.029970	-3.164390	-0.413485
O	1.302770	4.337176	1.085774
O	-3.007639	-1.684798	1.720331
H	-1.775267	-3.368911	-0.739947
H	-0.832691	-3.710363	0.450386
H	-3.966044	-2.603868	-1.104921
H	-1.439425	-0.906716	-4.690811
H	0.272112	-0.798386	-3.313983
H	-0.458987	-3.850880	2.679976
H	-2.550422	1.520450	1.317626
H	0.382711	-2.714307	2.041107
H	-1.300836	0.768084	1.815928
H	-1.616401	0.038552	-3.491330
H	-3.156646	-1.960051	0.058017
H	0.540119	-0.730451	-1.775665
H	-2.205087	2.943114	-0.172480
H	-3.014953	1.749016	-0.691580
H	1.940272	-1.068471	1.715110
H	2.521708	-2.162910	2.654681
H	1.449925	1.245774	1.995015
H	2.270254	1.022725	0.652078
H	-1.621792	0.333226	-1.364570
H	-2.848090	-0.513846	-1.650360
H	0.127443	-3.705153	-1.273329
H	0.890095	-2.591726	-2.258340
H	-1.817035	2.039776	3.412438
H	-1.730984	3.509760	3.855358
H	-0.884609	4.580198	-1.048777
H	0.021430	3.984689	0.062851
H	2.694080	-0.856154	-2.296322
H	4.203921	-0.883679	-2.609882
H	1.693422	2.641364	3.832712
H	0.163103	2.580433	3.518653
H	3.414999	0.831850	-1.082064
H	2.411698	1.990704	-1.235710
H	0.452529	0.119280	0.316045
H	-0.517092	-1.072868	0.068418
H	0.683967	1.616301	-2.541595
H	0.429392	2.909720	-1.751745
H	3.378489	-2.385923	-0.892814
H	1.805498	-3.458511	-1.235511
H	1.230112	3.729134	1.853678
H	2.060175	4.007469	0.591269
H	-2.176255	-2.145497	1.922526
H	-2.797253	-0.738807	1.848281
H	2.698783	-2.796945	0.435826

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	0.981249
O1	H23	0.985822
O2	H27	0.962504
O2	H29	0.983243
O3	H28	0.994519
O3	H30	0.963935
O4	H31	0.979020
O4	H25	0.962365
O5	H32	0.991732
O5	H24	0.962711
O6	H33	0.988973
O6	H26	0.989375
O7	H35	0.973072
O7	H34	0.978745
O8	H37	0.962936
O8	H36	0.986614
O9	H38	0.981523
O9	H39	0.992537
O10	H40	0.975161
O10	H41	0.978385
O11	H59	1.035068
O11	H43	1.022406
O11	H42	1.051210
O12	H45	0.962649
O12	H44	0.981804
O13	H46	0.963126
O13	H47	0.992123
O14	H48	0.977390
O14	H49	0.962837
O15	H51	0.991521
O15	H50	0.962645
O16	H53	0.981719
O16	H52	0.975409
O17	H55	0.963322
O17	H54	0.992658
O18	H56	0.961914
O18	H57	0.979827
O19	H64	0.982868
O19	H58	0.978383
O20	H61	0.962759
O20	H60	0.982177
O21	H63	0.977513
O21	H62	0.971764

Solvation input


CPCM Dielectric	-0.21949724Eh
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	-1602.55112630	Eh
Nuclear Repulsion	2626.64629714	Eh
Electronic Energy	-4229.19742344	Eh
One Electron Energy	-7422.12643944	Eh
Two Electron Energy	3192.92901601	Eh
Potential Energy	-3194.77361459	Eh
Kinetic Energy	1592.22248829	Eh
Virial Ratio	2.00648693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.70875	0.59231	1.30105
y	-0.16131	-1.53891	-1.70022
z	1.45488	-0.17040	1.28447
μ [Debye]			6.34602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.5511263	Eh
Dispersion correction	-0.03241296	Eh
Final Single Point Energy	-1602.37290629	Eh
CPCM Dielectric	-0.21949724	Eh
Nuclear Repulsion	2626.64629714	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF20_orca
O	-1.041152	-3.966126	-0.480097
O	-0.511480	-3.123505	2.051577
O	-2.209556	0.965298	2.068580
O	-1.026573	-0.165420	-4.248635
O	-3.127416	-2.171589	-0.910188
O	0.905984	-1.099473	-2.618551
O	-3.022056	2.431870	0.001726
O	1.987243	-2.043116	1.862962
O	1.685996	0.575058	1.317872
O	-2.443589	0.344163	-1.889560
O	0.982994	-3.527612	-1.859128
O	-1.417936	2.628444	4.088243
O	-0.657318	3.747615	-0.621604
O	3.576730	-0.829244	-1.880189
O	1.065361	2.540515	3.110646
O	3.128195	1.659452	-0.651890
O	-0.202541	-0.252685	-0.329982
O	1.084588	2.464672	-2.327935
O	3.030219	-3.163916	-0.413445
O	1.301468	4.336265	1.086618
O	-3.007079	-1.684621	1.720352
H	-1.773673	-3.367554	-0.740636
H	-0.832706	-3.713136	0.449623
H	-3.966535	-2.600637	-1.107138
H	-1.447687	-0.915390	-4.680323
H	0.269124	-0.801142	-3.314484
H	-0.460084	-3.848749	2.682385
H	-2.550890	1.521147	1.317825
H	0.382440	-2.714129	2.040919
H	-1.300460	0.769399	1.814900
H	-1.612352	0.048432	-3.493401
H	-3.157138	-1.961711	0.058620
H	0.541247	-0.729579	-1.777014
H	-2.206197	2.943512	-0.172971
H	-3.015790	1.749041	-0.691515
H	1.941631	-1.068726	1.715015
H	2.522335	-2.163775	2.654408
H	1.448878	1.244365	1.995501
H	2.270648	1.023681	0.653014
H	-1.622056	0.335498	-1.364249
H	-2.845777	-0.515090	-1.650462
H	0.128388	-3.705634	-1.273352
H	0.889762	-2.590707	-2.257524
H	-1.817599	2.040492	3.411132
H	-1.729693	3.509414	3.857070
H	-0.881933	4.580627	-1.049724
H	0.020266	3.982910	0.063827
H	2.694522	-0.856655	-2.299949
H	4.205699	-0.883886	-2.607205
H	1.693346	2.641328	3.833246
H	0.162882	2.583667	3.519080
H	3.415733	0.832215	-1.081376
H	2.411618	1.990103	-1.235772
H	0.453988	0.118487	0.315403
H	-0.518713	-1.071101	0.067887
H	0.685628	1.616206	-2.542996
H	0.428185	2.907931	-1.751188
H	3.379536	-2.385138	-0.891748
H	1.806124	-3.457647	-1.235461
H	1.230501	3.727438	1.854030
H	2.060316	4.009484	0.592346
H	-2.175281	-2.144836	1.921975
H	-2.796830	-0.738388	1.846728
H	2.697156	-2.797002	0.435373

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	0.981201
O1	H23	0.985816
O2	H27	0.962569
O2	H29	0.983257
O3	H28	0.994540
O3	H30	0.963943
O4	H31	0.979412
O4	H25	0.962365
O5	H32	0.991726
O5	H24	0.962804
O6	H33	0.988959
O6	H26	0.989401
O7	H35	0.973076
O7	H34	0.978735
O8	H37	0.962948
O8	H36	0.986613
O9	H38	0.981518
O9	H39	0.992530
O10	H40	0.975163
O10	H41	0.978386
O11	H59	1.035084
O11	H43	1.022351
O11	H42	1.051274
O12	H45	0.962674
O12	H44	0.981783
O13	H46	0.963145
O13	H47	0.992119
O14	H48	0.977364
O14	H49	0.962881
O15	H51	0.991539
O15	H50	0.962642
O16	H53	0.981698
O16	H52	0.975427
O17	H55	0.963363
O17	H54	0.992633
O18	H56	0.961933
O18	H57	0.979786
O19	H64	0.982878
O19	H58	0.978413
O20	H61	0.962778
O20	H60	0.982155
O21	H63	0.977513
O21	H62	0.971770

Solvation input


CPCM Dielectric	-0.21951315Eh
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	-1602.55109458	Eh
Nuclear Repulsion	2626.58868281	Eh
Electronic Energy	-4229.13977739	Eh
One Electron Energy	-7422.00572329	Eh
Two Electron Energy	3192.86594590	Eh
Potential Energy	-3194.77164355	Eh
Kinetic Energy	1592.22054896	Eh
Virial Ratio	2.00648814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71433	0.59288	1.30722
y	-0.14231	-1.53840	-1.68070
z	1.47020	-0.16997	1.30023
μ [Debye]			6.34135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.55109458	Eh
Dispersion correction	-0.03241219	Eh
Final Single Point Energy	-1602.37289718	Eh
CPCM Dielectric	-0.21951315	Eh
Nuclear Repulsion	2626.58868281	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF20_orca
O	-1.040683	-3.966204	-0.480166
O	-0.511648	-3.123254	2.051717
O	-2.209441	0.966107	2.068376
O	-1.029148	-0.166061	-4.247586
O	-3.126542	-2.171071	-0.910801
O	0.905626	-1.099286	-2.619300
O	-3.022604	2.432890	0.001991
O	1.987221	-2.043213	1.863206
O	1.686408	0.574983	1.318176
O	-2.443741	0.345667	-1.888599
O	0.983337	-3.527380	-1.859176
O	-1.418016	2.629413	4.088274
O	-0.657153	3.747202	-0.621686
O	3.577104	-0.829481	-1.880136
O	1.065352	2.540796	3.111001
O	3.128493	1.659448	-0.651622
O	-0.202056	-0.252262	-0.330087
O	1.085050	2.464047	-2.327956
O	3.030145	-3.163728	-0.413083
O	1.301166	4.336317	1.086980
O	-3.006669	-1.684105	1.719574
H	-1.774196	-3.368723	-0.740546
H	-0.832040	-3.712641	0.449332
H	-3.965941	-2.599770	-1.107313
H	-1.446514	-0.916569	-4.681760
H	0.268949	-0.800890	-3.315370
H	-0.460687	-3.848552	2.682483
H	-2.551250	1.521238	1.317334
H	0.382571	-2.714531	2.040998
H	-1.300483	0.770035	1.814301
H	-1.615913	0.040890	-3.491588
H	-3.156012	-1.960114	0.057806
H	0.540917	-0.729112	-1.777874
H	-2.206329	2.943812	-0.172877
H	-3.017042	1.750066	-0.691204
H	1.940968	-1.068725	1.716038
H	2.522369	-2.164184	2.654566
H	1.449989	1.244431	1.995896
H	2.271543	1.023037	0.653356
H	-1.621195	0.336087	-1.364988
H	-2.845626	-0.513907	-1.649926
H	0.127955	-3.704965	-1.274313
H	0.890686	-2.590846	-2.258523
H	-1.817466	2.040211	3.412062
H	-1.729715	3.509993	3.855639
H	-0.881828	4.579962	-1.050273
H	0.020342	3.983159	0.063581
H	2.694616	-0.855829	-2.299364
H	4.205647	-0.883892	-2.607507
H	1.693288	2.641459	3.833659
H	0.162914	2.578956	3.519982
H	3.415507	0.832150	-1.081349
H	2.411597	1.990262	-1.235041
H	0.454499	0.118858	0.315283
H	-0.518314	-1.070633	0.067781
H	0.685567	1.615714	-2.542499
H	0.428826	2.908373	-1.751824
H	3.379252	-2.385249	-0.892022
H	1.805914	-3.457099	-1.234735
H	1.229015	3.727842	1.854551
H	2.060043	4.008671	0.593346
H	-2.175301	-2.144851	1.921812
H	-2.796296	-0.738070	1.847348
H	2.697714	-2.796314	0.435758

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	0.981235
O1	H23	0.985795
O2	H27	0.962559
O2	H29	0.983258
O3	H28	0.994519
O3	H30	0.963952
O4	H31	0.979109
O4	H25	0.962270
O5	H32	0.991751
O5	H24	0.962803
O6	H33	0.988959
O6	H26	0.989399
O7	H35	0.973036
O7	H34	0.978736
O8	H37	0.962948
O8	H36	0.986623
O9	H38	0.981509
O9	H39	0.992533
O10	H40	0.975111
O10	H41	0.978439
O11	H59	1.035132
O11	H43	1.022330
O11	H42	1.051323
O12	H45	0.962651
O12	H44	0.981826
O13	H46	0.963148
O13	H47	0.992102
O14	H48	0.977359
O14	H49	0.962858
O15	H51	0.991522
O15	H50	0.962638
O16	H53	0.981711
O16	H52	0.975430
O17	H55	0.963353
O17	H54	0.992621
O18	H56	0.961917
O18	H57	0.979788
O19	H64	0.982871
O19	H58	0.978411
O20	H61	0.962767
O20	H60	0.982147
O21	H63	0.977530
O21	H62	0.971782

Solvation input


CPCM Dielectric	-0.21955135Eh
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	-1602.55110695	Eh
Nuclear Repulsion	2626.58875979	Eh
Electronic Energy	-4229.13986673	Eh
One Electron Energy	-7422.00516036	Eh
Two Electron Energy	3192.86529363	Eh
Potential Energy	-3194.77291272	Eh
Kinetic Energy	1592.22180578	Eh
Virial Ratio	2.00648735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71411	0.59364	1.30775
y	-0.15460	-1.53913	-1.69374
z	1.46744	-0.16965	1.29779
μ [Debye]			6.36120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.55110695	Eh
Dispersion correction	-0.03241177	Eh
Final Single Point Energy	-1602.37291064	Eh
CPCM Dielectric	-0.21955135	Eh
Nuclear Repulsion	2626.58875979	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF20_orca
O	-1.040683	-3.966204	-0.480166
O	-0.511648	-3.123254	2.051717
O	-2.209441	0.966107	2.068376
O	-1.029148	-0.166061	-4.247586
O	-3.126542	-2.171071	-0.910801
O	0.905626	-1.099286	-2.619300
O	-3.022604	2.432890	0.001991
O	1.987221	-2.043213	1.863206
O	1.686408	0.574983	1.318176
O	-2.443741	0.345667	-1.888599
O	0.983337	-3.527380	-1.859176
O	-1.418016	2.629413	4.088274
O	-0.657153	3.747202	-0.621686
O	3.577104	-0.829481	-1.880136
O	1.065352	2.540796	3.111001
O	3.128493	1.659448	-0.651622
O	-0.202056	-0.252262	-0.330087
O	1.085050	2.464047	-2.327956
O	3.030145	-3.163728	-0.413083
O	1.301166	4.336317	1.086980
O	-3.006669	-1.684105	1.719574
H	-1.774196	-3.368723	-0.740546
H	-0.832040	-3.712641	0.449332
H	-3.965941	-2.599770	-1.107313
H	-1.446514	-0.916569	-4.681760
H	0.268949	-0.800890	-3.315370
H	-0.460687	-3.848552	2.682483
H	-2.551250	1.521238	1.317334
H	0.382571	-2.714531	2.040998
H	-1.300483	0.770035	1.814301
H	-1.615913	0.040890	-3.491588
H	-3.156012	-1.960114	0.057806
H	0.540917	-0.729112	-1.777874
H	-2.206329	2.943812	-0.172877
H	-3.017042	1.750066	-0.691204
H	1.940968	-1.068725	1.716038
H	2.522369	-2.164184	2.654566
H	1.449989	1.244431	1.995896
H	2.271543	1.023037	0.653356
H	-1.621195	0.336087	-1.364988
H	-2.845626	-0.513907	-1.649926
H	0.127955	-3.704965	-1.274313
H	0.890686	-2.590846	-2.258523
H	-1.817466	2.040211	3.412062
H	-1.729715	3.509993	3.855639
H	-0.881828	4.579962	-1.050273
H	0.020342	3.983159	0.063581
H	2.694616	-0.855829	-2.299364
H	4.205647	-0.883892	-2.607507
H	1.693288	2.641459	3.833659
H	0.162914	2.578956	3.519982
H	3.415507	0.832150	-1.081349
H	2.411597	1.990262	-1.235041
H	0.454499	0.118858	0.315283
H	-0.518314	-1.070633	0.067781
H	0.685567	1.615714	-2.542499
H	0.428826	2.908373	-1.751824
H	3.379252	-2.385249	-0.892022
H	1.805914	-3.457099	-1.234735
H	1.229015	3.727842	1.854551
H	2.060043	4.008671	0.593346
H	-2.175301	-2.144851	1.921812
H	-2.796296	-0.738070	1.847348
H	2.697714	-2.796314	0.435758

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	0.981235
O1	H23	0.985795
O2	H27	0.962559
O2	H29	0.983258
O3	H28	0.994519
O3	H30	0.963952
O4	H31	0.979109
O4	H25	0.962270
O5	H32	0.991751
O5	H24	0.962803
O6	H33	0.988959
O6	H26	0.989399
O7	H35	0.973036
O7	H34	0.978736
O8	H37	0.962948
O8	H36	0.986623
O9	H38	0.981509
O9	H39	0.992533
O10	H40	0.975111
O10	H41	0.978439
O11	H59	1.035132
O11	H43	1.022330
O11	H42	1.051323
O12	H45	0.962651
O12	H44	0.981826
O13	H46	0.963148
O13	H47	0.992102
O14	H48	0.977359
O14	H49	0.962858
O15	H51	0.991522
O15	H50	0.962638
O16	H53	0.981711
O16	H52	0.975430
O17	H55	0.963353
O17	H54	0.992621
O18	H56	0.961917
O18	H57	0.979788
O19	H64	0.982871
O19	H58	0.978411
O20	H61	0.962767
O20	H60	0.982147
O21	H63	0.977530
O21	H62	0.971782

Solvation input


CPCM Dielectric	-0.21954620Eh
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	-1602.55108653	Eh
Nuclear Repulsion	2626.58875979	Eh
Electronic Energy	-4229.13984632	Eh
One Electron Energy	-7422.00501461	Eh
Two Electron Energy	3192.86516828	Eh
Potential Energy	-3194.77260793	Eh
Kinetic Energy	1592.22152139	Eh
Virial Ratio	2.00648752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71411	0.59378	1.30789
y	-0.15460	-1.53888	-1.69349
z	1.46744	-0.16946	1.29797
μ [Debye]			6.36122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.55108653	Eh
Dispersion correction	-0.03241177	Eh
Final Single Point Energy	-1602.37289023	Eh
CPCM Dielectric	-0.2195462	Eh
Nuclear Repulsion	2626.58875979	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/basicity/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495646
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