/21H2O/21-agua/basicity/gas CONF37

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/gas CONF37_orca
O	2.514700	2.359973	0.504029
O	2.649608	-1.452081	-1.810159
O	0.995634	-3.601812	1.289587
O	-0.096159	2.265665	-3.364075
O	-1.218027	1.511653	1.730846
O	-3.307978	-2.642086	-0.326977
O	-0.702489	-2.776365	-0.686726
O	0.170555	0.014713	3.605547
O	-1.333294	3.517143	-1.414891
O	2.542486	0.075777	2.013667
O	-0.541750	-0.083314	-0.362794
O	-3.384954	2.071134	0.129802
O	2.835415	-2.007265	0.633761
O	1.570844	1.048578	-1.593480
O	-3.123523	-2.332615	2.388495
O	0.311585	-2.353174	-3.144475
O	0.276139	3.643315	0.985724
O	-1.163037	-0.305928	-3.832667
O	5.024465	3.409991	0.354185
O	-0.687014	-2.531243	3.351723
O	-2.976644	-0.115518	-1.556102
H	2.283405	1.939382	-0.361025
H	3.402493	2.765551	0.418717
H	-0.674911	2.319016	1.602533
H	-0.620620	2.758868	-2.676480
H	-2.354667	-2.833919	-0.527410
H	2.429751	-0.501249	-1.876557
H	2.121538	-2.691154	0.925080
H	1.951923	-1.897688	-2.323116
H	0.495036	-3.303977	2.067935
H	0.051863	2.872211	-4.092933
H	-0.887910	1.063319	2.531497
H	-3.827662	-3.351074	-0.713387
H	-0.375966	-2.822071	-1.614438
H	0.362690	-3.541892	0.547317
H	0.301952	0.238889	4.529696
H	-0.145329	-0.918175	3.581761
H	-0.744159	3.686865	-0.663421
H	-2.131023	3.126524	-1.031190
H	2.562540	0.929649	1.532247
H	1.760915	0.083831	2.591071
H	-0.731515	0.428299	0.456229
H	-0.542911	-1.838067	-0.436933
H	-2.792674	1.849003	0.873729
H	-4.152623	2.513437	0.497502
H	2.729957	-1.143784	1.188043
H	2.765112	-1.811894	-0.382377
H	0.789318	0.637727	-1.152265
H	1.185366	1.543884	-2.345027
H	-3.263025	-2.461494	1.427619
H	-3.871514	-2.735840	2.832542
H	0.357173	-2.955135	-3.890982
H	-0.212826	-1.557125	-3.447719
H	0.377683	4.467205	1.467138
H	1.184990	3.272985	0.834369
H	-0.778974	0.587829	-3.798530
H	-1.959273	-0.255897	-3.286207
H	5.426643	3.775230	-0.439001
H	5.717964	2.921269	0.810043
H	-0.706664	-3.104368	4.122271
H	-1.616203	-2.500409	2.996171
H	-3.384536	0.627199	-1.078893
H	-3.327277	-0.936031	-1.170182
H	-1.371215	-0.018538	-0.890386

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	H23	0.979769
O1	H22	0.989299
O2	H29	0.973886
O2	H27	0.978175
O3	H30	0.972178
O3	H35	0.977330
O4	H31	0.959710
O4	H25	0.995538
O5	H32	0.975204
O5	H24	0.981465
O6	H26	0.992862
O6	H33	0.960233
O7	H43	0.984004
O7	H34	0.984559
O8	H37	0.985205
O8	H36	0.959985
O9	H38	0.969842
O9	H39	0.967565
O10	H41	0.971758
O10	H40	0.980441
O11	H42	0.984153
O11	H64	0.985171
O12	H45	0.959245
O12	H44	0.976507
O13	H46	1.031479
O13	H28	1.030627
O13	H47	1.037135
O14	H49	0.979155
O14	H48	0.987042
O15	H50	0.979466
O15	H51	0.958780
O16	H52	0.960056
O16	H53	1.000329
O17	H54	0.959617
O17	H55	0.993007
O18	H57	0.967013
O18	H56	0.973381
O19	H59	0.963118
O19	H58	0.961400
O20	H61	0.995369
O20	H60	0.960522
O21	H62	0.972488
O21	H63	0.972172

Total SCF energy

	Value	Units
Total Energy	-1602.42691303	Eh
Nuclear Repulsion	2623.35780261	Eh
Electronic Energy	-4225.78471565	Eh
One Electron Energy	-7424.07013151	Eh
Two Electron Energy	3198.28541587	Eh
Potential Energy	-3194.85716198	Eh
Kinetic Energy	1592.43024895	Eh
Virial Ratio	2.00627762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44501	1.35972	-1.08529
y	1.50158	-0.58364	0.91794
z	1.57531	0.27517	1.85048
μ [Debye]			5.93103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.42691303	Eh
Dispersion correction	-0.03136356	Eh
Final Single Point Energy	-1602.24556837	Eh
Nuclear Repulsion	2623.35780261	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/gas CONF37_orca
O	2.514398	2.359164	0.504106
O	2.650427	-1.451920	-1.809962
O	0.995408	-3.602453	1.289066
O	-0.095656	2.265538	-3.363531
O	-1.218369	1.511646	1.730757
O	-3.307451	-2.642172	-0.326667
O	-0.702145	-2.776170	-0.686750
O	0.167795	0.015076	3.605566
O	-1.333316	3.516885	-1.414459
O	2.541754	0.075659	2.013998
O	-0.541806	-0.083391	-0.362230
O	-3.385182	2.070810	0.129812
O	2.834698	-2.007627	0.633788
O	1.571418	1.047461	-1.593525
O	-3.124346	-2.332889	2.389276
O	0.312003	-2.352580	-3.144232
O	0.276286	3.643493	0.987059
O	-1.162481	-0.305797	-3.832553
O	5.024056	3.409492	0.352602
O	-0.687892	-2.530913	3.351953
O	-2.975935	-0.115995	-1.555935
H	2.280666	1.943622	-0.362730
H	3.402121	2.764912	0.418733
H	-0.675696	2.319353	1.602511
H	-0.620692	2.757914	-2.675734
H	-2.354205	-2.833317	-0.528190
H	2.430429	-0.501168	-1.877052
H	2.121087	-2.691296	0.926373
H	1.953452	-1.897715	-2.323728
H	0.494758	-3.304580	2.067353
H	0.051883	2.872678	-4.091981
H	-0.888807	1.064282	2.532129
H	-3.827146	-3.350756	-0.713799
H	-0.374707	-2.821915	-1.614174
H	0.362636	-3.541975	0.546657
H	0.301278	0.238840	4.529522
H	-0.139224	-0.920909	3.581662
H	-0.743985	3.686800	-0.663208
H	-2.130847	3.126093	-1.030430
H	2.562358	0.929746	1.533163
H	1.760070	0.083681	2.591388
H	-0.730934	0.429457	0.456268
H	-0.542414	-1.838024	-0.436556
H	-2.792451	1.849797	0.873743
H	-4.152538	2.513864	0.497251
H	2.731513	-1.144779	1.189273
H	2.761952	-1.811604	-0.382095
H	0.789509	0.637892	-1.151931
H	1.186165	1.543698	-2.344644
H	-3.263901	-2.460870	1.428348
H	-3.872263	-2.736415	2.832679
H	0.357931	-2.954764	-3.890534
H	-0.212674	-1.556797	-3.447888
H	0.378898	4.467583	1.467901
H	1.184920	3.274348	0.831296
H	-0.778828	0.588139	-3.798730
H	-1.958797	-0.255770	-3.286200
H	5.426225	3.770937	-0.439901
H	5.716185	2.923585	0.806752
H	-0.707652	-3.104244	4.122371
H	-1.616467	-2.501608	2.994807
H	-3.384104	0.627070	-1.079467
H	-3.326760	-0.936222	-1.169534
H	-1.371236	-0.017941	-0.889897

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	H23	0.979782
O1	H22	0.989298
O2	H29	0.973891
O2	H27	0.978177
O3	H30	0.972167
O3	H35	0.977358
O4	H31	0.959701
O4	H25	0.995571
O5	H32	0.975163
O5	H24	0.981495
O6	H26	0.992888
O6	H33	0.960232
O7	H43	0.983986
O7	H34	0.984593
O8	H37	0.985343
O8	H36	0.959991
O9	H38	0.969825
O9	H39	0.967601
O10	H41	0.971840
O10	H40	0.980353
O11	H42	0.984236
O11	H64	0.985226
O12	H45	0.959241
O12	H44	0.976530
O13	H46	1.031367
O13	H28	1.030655
O13	H47	1.037177
O14	H49	0.979209
O14	H48	0.986982
O15	H50	0.979407
O15	H51	0.958551
O16	H52	0.960053
O16	H53	1.000382
O17	H54	0.959616
O17	H55	0.993049
O18	H57	0.967018
O18	H56	0.973373
O19	H59	0.959896
O19	H58	0.959397
O20	H61	0.995321
O20	H60	0.960543
O21	H62	0.972507
O21	H63	0.972191

Total SCF energy

	Value	Units
Total Energy	-1602.42691769	Eh
Nuclear Repulsion	2623.44719900	Eh
Electronic Energy	-4225.87411668	Eh
One Electron Energy	-7424.24324418	Eh
Two Electron Energy	3198.36912749	Eh
Potential Energy	-3194.86819335	Eh
Kinetic Energy	1592.44127566	Eh
Virial Ratio	2.00627065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43770	1.35813	-1.07956
y	1.50974	-0.58638	0.92336
z	1.56729	0.27584	1.84313
μ [Debye]			5.91490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.42691769	Eh
Dispersion correction	-0.03136484	Eh
Final Single Point Energy	-1602.24558976	Eh
Nuclear Repulsion	2623.447199	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/gas CONF37_orca
O	2.513908	2.359745	0.502970
O	2.651256	-1.451778	-1.809536
O	0.995322	-3.603107	1.287891
O	-0.095818	2.265825	-3.363281
O	-1.218271	1.512761	1.731006
O	-3.306570	-2.641619	-0.327098
O	-0.701227	-2.775383	-0.686912
O	0.168823	0.014158	3.605409
O	-1.333778	3.516195	-1.413983
O	2.541911	0.076245	2.014728
O	-0.541624	-0.082539	-0.361256
O	-3.384515	2.071453	0.129885
O	2.834208	-2.007403	0.634008
O	1.571278	1.047402	-1.594150
O	-3.124836	-2.333763	2.389835
O	0.312708	-2.351998	-3.144223
O	0.276374	3.644949	0.986206
O	-1.161783	-0.305771	-3.832806
O	5.023562	3.409390	0.349668
O	-0.687581	-2.531311	3.351368
O	-2.975166	-0.115819	-1.555782
H	2.282716	1.939346	-0.362131
H	3.401688	2.765189	0.417698
H	-0.674468	2.319781	1.603267
H	-0.620619	2.758056	-2.675233
H	-2.353051	-2.833552	-0.526756
H	2.430535	-0.501071	-1.876106
H	2.120437	-2.691876	0.924709
H	1.953962	-1.897754	-2.322645
H	0.494866	-3.305770	2.066434
H	0.051844	2.873446	-4.091295
H	-0.888920	1.063952	2.531779
H	-3.826016	-3.350140	-0.714674
H	-0.374199	-2.820734	-1.614534
H	0.362291	-3.542043	0.545665
H	0.299503	0.238027	4.529734
H	-0.148819	-0.918336	3.581342
H	-0.744920	3.687753	-0.662809
H	-2.131170	3.125345	-1.029631
H	2.562420	0.929992	1.533295
H	1.760138	0.084743	2.591891
H	-0.731928	0.429845	0.457392
H	-0.542083	-1.837188	-0.436458
H	-2.792437	1.849001	0.873987
H	-4.151988	2.514309	0.497322
H	2.729329	-1.144573	1.188691
H	2.764656	-1.811413	-0.382256
H	0.789844	0.636704	-1.152829
H	1.185683	1.543048	-2.345428
H	-3.263840	-2.461747	1.428913
H	-3.872973	-2.737337	2.832590
H	0.358466	-2.954137	-3.890559
H	-0.211813	-1.555947	-3.447752
H	0.378198	4.468511	1.468133
H	1.184925	3.273060	0.837196
H	-0.778150	0.588169	-3.798812
H	-1.957779	-0.255935	-3.285946
H	5.426003	3.765685	-0.443751
H	5.714757	2.925594	0.803881
H	-0.706259	-3.103837	4.122415
H	-1.617178	-2.500862	2.996862
H	-3.383823	0.626865	-1.079172
H	-3.325540	-0.936318	-1.169449
H	-1.371121	-0.018533	-0.889108

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	H23	0.979699
O1	H22	0.989234
O2	H29	0.973855
O2	H27	0.978260
O3	H30	0.972108
O3	H35	0.977423
O4	H31	0.959694
O4	H25	0.995549
O5	H32	0.975264
O5	H24	0.981489
O6	H26	0.992925
O6	H33	0.960230
O7	H43	0.984004
O7	H34	0.984625
O8	H37	0.985404
O8	H36	0.959985
O9	H38	0.969767
O9	H39	0.967638
O10	H41	0.971781
O10	H40	0.980348
O11	H42	0.984346
O11	H64	0.985287
O12	H45	0.959243
O12	H44	0.976591
O13	H46	1.031091
O13	H28	1.030766
O13	H47	1.037324
O14	H49	0.979167
O14	H48	0.986953
O15	H50	0.979323
O15	H51	0.958443
O16	H52	0.960043
O16	H53	1.000475
O17	H54	0.959623
O17	H55	0.992960
O18	H57	0.967031
O18	H56	0.973375
O19	H59	0.958185
O19	H58	0.958342
O20	H61	0.995365
O20	H60	0.960546
O21	H62	0.972490
O21	H63	0.972231

Total SCF energy

	Value	Units
Total Energy	-1602.42692590	Eh
Nuclear Repulsion	2623.51748602	Eh
Electronic Energy	-4225.94441192	Eh
One Electron Energy	-7424.37579445	Eh
Two Electron Energy	3198.43138253	Eh
Potential Energy	-3194.87416312	Eh
Kinetic Energy	1592.44723722	Eh
Virial Ratio	2.00626689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44915	1.35831	-1.09084
y	1.49884	-0.58614	0.91270
z	1.57781	0.27242	1.85023
μ [Debye]			5.93188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.4269259	Eh
Dispersion correction	-0.03136643	Eh
Final Single Point Energy	-1602.24558712	Eh
Nuclear Repulsion	2623.51748602	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/gas CONF37_orca
O	2.513613	2.359633	0.503325
O	2.651533	-1.451716	-1.809384
O	0.995290	-3.603304	1.287794
O	-0.095795	2.265871	-3.363063
O	-1.218403	1.512596	1.730988
O	-3.306382	-2.641621	-0.326973
O	-0.701063	-2.775297	-0.686911
O	0.167718	0.014381	3.605547
O	-1.333791	3.516161	-1.413700
O	2.541635	0.076140	2.015044
O	-0.541586	-0.082602	-0.361227
O	-3.384641	2.071264	0.129909
O	2.834056	-2.007483	0.634107
O	1.571364	1.047129	-1.594164
O	-3.125190	-2.333789	2.390028
O	0.312964	-2.351847	-3.144106
O	0.276232	3.644848	0.987237
O	-1.161553	-0.305731	-3.832757
O	5.023297	3.409249	0.348672
O	-0.687935	-2.531245	3.351459
O	-2.974950	-0.115955	-1.555750
H	2.281953	1.939675	-0.361888
H	3.401348	2.765067	0.417692
H	-0.675182	2.320036	1.603471
H	-0.620536	2.758106	-2.674955
H	-2.352924	-2.833174	-0.527259
H	2.430825	-0.501003	-1.876067
H	2.120305	-2.691962	0.924917
H	1.954397	-1.897682	-2.322721
H	0.494864	-3.305867	2.066316
H	0.051887	2.873550	-4.091032
H	-0.889113	1.064116	2.531945
H	-3.825834	-3.349984	-0.714830
H	-0.374100	-2.820492	-1.614578
H	0.362339	-3.541955	0.545502
H	0.299070	0.237937	4.529853
H	-0.146330	-0.919326	3.581175
H	-0.744791	3.687503	-0.662576
H	-2.131101	3.125132	-1.029343
H	2.562032	0.929819	1.533523
H	1.759734	0.084480	2.592038
H	-0.731370	0.430093	0.457341
H	-0.541849	-1.837159	-0.436277
H	-2.792300	1.849571	0.874016
H	-4.151973	2.514503	0.497179
H	2.729353	-1.144748	1.188881
H	2.764336	-1.811407	-0.382162
H	0.789805	0.637049	-1.152493
H	1.185800	1.543036	-2.345305
H	-3.263985	-2.461839	1.429091
H	-3.873253	-2.737715	2.832716
H	0.358675	-2.954025	-3.890416
H	-0.211558	-1.555785	-3.447667
H	0.378888	4.468640	1.468589
H	1.184644	3.274282	0.834137
H	-0.777996	0.588251	-3.798802
H	-1.957582	-0.255929	-3.285942
H	5.425661	3.764641	-0.445825
H	5.714994	2.925648	0.804110
H	-0.706649	-3.103827	4.122460
H	-1.617361	-2.501215	2.996534
H	-3.383753	0.626749	-1.079308
H	-3.325334	-0.936460	-1.169412
H	-1.371113	-0.018063	-0.888960

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	H23	0.979685
O1	H22	0.989255
O2	H29	0.973858
O2	H27	0.978271
O3	H30	0.972107
O3	H35	0.977440
O4	H31	0.959699
O4	H25	0.995561
O5	H32	0.975243
O5	H24	0.981483
O6	H26	0.992920
O6	H33	0.960230
O7	H43	0.984007
O7	H34	0.984639
O8	H37	0.985408
O8	H36	0.959986
O9	H38	0.969776
O9	H39	0.967645
O10	H41	0.971782
O10	H40	0.980330
O11	H42	0.984341
O11	H64	0.985283
O12	H45	0.959243
O12	H44	0.976581
O13	H46	1.031042
O13	H28	1.030787
O13	H47	1.037357
O14	H49	0.979181
O14	H48	0.986952
O15	H50	0.979316
O15	H51	0.958503
O16	H52	0.960045
O16	H53	1.000494
O17	H54	0.959620
O17	H55	0.992961
O18	H57	0.967031
O18	H56	0.973382
O19	H59	0.959030
O19	H58	0.958867
O20	H61	0.995342
O20	H60	0.960543
O21	H62	0.972485
O21	H63	0.972242

Total SCF energy

	Value	Units
Total Energy	-1602.42693682	Eh
Nuclear Repulsion	2623.52888162	Eh
Electronic Energy	-4225.95581844	Eh
One Electron Energy	-7424.39947921	Eh
Two Electron Energy	3198.44366077	Eh
Potential Energy	-3194.87133955	Eh
Kinetic Energy	1592.44440273	Eh
Virial Ratio	2.00626869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44469	1.35734	-1.08735
y	1.50124	-0.58686	0.91438
z	1.57237	0.27327	1.84564
μ [Debye]			5.92015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.42693682	Eh
Dispersion correction	-0.03136709	Eh
Final Single Point Energy	-1602.24559388	Eh
Nuclear Repulsion	2623.52888162	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/gas CONF37_orca
O	2.512992	2.359112	0.503250
O	2.652851	-1.451324	-1.808816
O	0.995111	-3.604191	1.287000
O	-0.095263	2.266100	-3.362292
O	-1.218573	1.513279	1.731162
O	-3.305530	-2.641453	-0.326956
O	-0.700281	-2.774527	-0.687005
O	0.165042	0.014602	3.605707
O	-1.333957	3.515739	-1.413048
O	2.540533	0.076049	2.015685
O	-0.541365	-0.082232	-0.360547
O	-3.384435	2.071397	0.129938
O	2.833392	-2.007900	0.634372
O	1.571649	1.046059	-1.594179
O	-3.126285	-2.334603	2.390763
O	0.314074	-2.350993	-3.143697
O	0.276322	3.645654	0.987826
O	-1.160596	-0.305450	-3.832559
O	5.022547	3.408760	0.344206
O	-0.688774	-2.531277	3.351499
O	-2.974051	-0.116260	-1.555526
H	2.278816	1.942856	-0.363062
H	3.400578	2.764612	0.416513
H	-0.675590	2.320917	1.603809
H	-0.620663	2.757442	-2.673991
H	-2.352054	-2.832553	-0.527570
H	2.431867	-0.500684	-1.875965
H	2.119753	-2.692192	0.926179
H	1.956463	-1.897447	-2.323068
H	0.494684	-3.307119	2.065636
H	0.051994	2.874373	-4.089866
H	-0.889595	1.065061	2.532392
H	-3.824815	-3.349470	-0.715668
H	-0.372809	-2.819527	-1.614561
H	0.362348	-3.541750	0.544550
H	0.296999	0.237693	4.530042
H	-0.143672	-0.920943	3.580799
H	-0.745103	3.687914	-0.662009
H	-2.131092	3.124466	-1.028493
H	2.560816	0.929809	1.534458
H	1.758580	0.084075	2.592619
H	-0.730798	0.431148	0.457685
H	-0.540992	-1.836501	-0.435934
H	-2.792092	1.849963	0.874130
H	-4.151556	2.515202	0.496968
H	2.730413	-1.145743	1.190011
H	2.761989	-1.811255	-0.381793
H	0.789812	0.636821	-1.152221
H	1.186259	1.542449	-2.345158
H	-3.264795	-2.461530	1.429657
H	-3.874312	-2.739408	2.832872
H	0.359681	-2.953523	-3.889739
H	-0.210649	-1.555114	-3.447599
H	0.379292	4.469313	1.469346
H	1.184522	3.274222	0.835586
H	-0.777414	0.588708	-3.798774
H	-1.956677	-0.255824	-3.285798
H	5.424687	3.758823	-0.453600
H	5.714733	2.926940	0.802993
H	-0.707399	-3.103681	4.122630
H	-1.617843	-2.502553	2.995648
H	-3.383266	0.626563	-1.079652
H	-3.324358	-0.936709	-1.168908
H	-1.370849	-0.017421	-0.888359

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	H23	0.979675
O1	H22	0.989244
O2	H29	0.973877
O2	H27	0.978294
O3	H30	0.972087
O3	H35	0.977507
O4	H31	0.959711
O4	H25	0.995601
O5	H32	0.975241
O5	H24	0.981493
O6	H26	0.992916
O6	H33	0.960230
O7	H43	0.984024
O7	H34	0.984694
O8	H37	0.985479
O8	H36	0.959988
O9	H38	0.969769
O9	H39	0.967678
O10	H41	0.971786
O10	H40	0.980254
O11	H42	0.984351
O11	H64	0.985307
O12	H45	0.959244
O12	H44	0.976588
O13	H46	1.030851
O13	H28	1.030867
O13	H47	1.037477
O14	H49	0.979233
O14	H48	0.986951
O15	H50	0.979296
O15	H51	0.958578
O16	H52	0.960053
O16	H53	1.000557
O17	H54	0.959624
O17	H55	0.992958
O18	H57	0.967034
O18	H56	0.973390
O19	H59	0.960082
O19	H58	0.959560
O20	H61	0.995301
O20	H60	0.960540
O21	H62	0.972471
O21	H63	0.972278

Total SCF energy

	Value	Units
Total Energy	-1602.42695718	Eh
Nuclear Repulsion	2623.61640297	Eh
Electronic Energy	-4226.04336015	Eh
One Electron Energy	-7424.57525454	Eh
Two Electron Energy	3198.53189439	Eh
Potential Energy	-3194.86666130	Eh
Kinetic Energy	1592.43970412	Eh
Virial Ratio	2.00627167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44216	1.35566	-1.08650
y	1.50160	-0.58867	0.91293
z	1.57039	0.27216	1.84255
μ [Debye]			5.91149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.42695718	Eh
Dispersion correction	-0.0313695	Eh
Final Single Point Energy	-1602.24559352	Eh
Nuclear Repulsion	2623.61640297	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/gas CONF37_orca
O	2.512039	2.359342	0.503628
O	2.653848	-1.451013	-1.808172
O	0.995019	-3.604776	1.286263
O	-0.095342	2.266454	-3.361721
O	-1.218751	1.513503	1.731555
O	-3.304677	-2.641131	-0.327136
O	-0.699392	-2.773824	-0.687064
O	0.163699	0.014349	3.605932
O	-1.334133	3.515383	-1.412149
O	2.539943	0.076087	2.016671
O	-0.541128	-0.081769	-0.359991
O	-3.384282	2.071359	0.130056
O	2.833062	-2.007976	0.634738
O	1.571610	1.045803	-1.594278
O	-3.127201	-2.335445	2.391204
O	0.315056	-2.350336	-3.143439
O	0.275923	3.646157	0.989776
O	-1.159702	-0.305225	-3.832479
O	5.021848	3.408200	0.339997
O	-0.689246	-2.531630	3.351245
O	-2.973268	-0.116377	-1.555391
H	2.278864	1.940707	-0.361826
H	3.399734	2.764536	0.416383
H	-0.676115	2.321463	1.604880
H	-0.620343	2.757857	-2.673128
H	-2.351135	-2.832028	-0.527665
H	2.432315	-0.500419	-1.875080
H	2.119317	-2.692845	0.925281
H	1.957513	-1.897313	-2.322312
H	0.494779	-3.307941	2.065062
H	0.052136	2.875015	-4.089007
H	-0.890086	1.065012	2.532784
H	-3.823795	-3.348889	-0.716546
H	-0.371817	-2.818458	-1.614651
H	0.362199	-3.541612	0.543847
H	0.294891	0.237147	4.530445
H	-0.145922	-0.920917	3.580543
H	-0.745215	3.687887	-0.661236
H	-2.131064	3.123761	-1.027450
H	2.560665	0.929615	1.535102
H	1.757722	0.084546	2.593182
H	-0.730381	0.431897	0.458131
H	-0.540409	-1.835828	-0.435631
H	-2.791776	1.850630	0.874354
H	-4.151161	2.515858	0.496756
H	2.729002	-1.146024	1.190061
H	2.763649	-1.811101	-0.381671
H	0.789815	0.636577	-1.152218
H	1.186119	1.542565	-2.344966
H	-3.265070	-2.462388	1.430060
H	-3.875077	-2.741032	2.832830
H	0.360436	-2.952977	-3.889404
H	-0.209568	-1.554336	-3.447381
H	0.380334	4.470109	1.470475
H	1.183851	3.276554	0.831381
H	-0.776739	0.589035	-3.798700
H	-1.955744	-0.255796	-3.285636
H	5.423569	3.752652	-0.460371
H	5.713872	2.928300	0.800621
H	-0.707313	-3.103572	4.122733
H	-1.618669	-2.502831	2.996357
H	-3.382991	0.626346	-1.079840
H	-3.323377	-0.936932	-1.168737
H	-1.370677	-0.016988	-0.887747

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	H23	0.979692
O1	H22	0.989261
O2	H29	0.973861
O2	H27	0.978357
O3	H30	0.972049
O3	H35	0.977565
O4	H31	0.959709
O4	H25	0.995622
O5	H32	0.975260
O5	H24	0.981478
O6	H26	0.992923
O6	H33	0.960232
O7	H43	0.984038
O7	H34	0.984741
O8	H37	0.985511
O8	H36	0.959987
O9	H38	0.969769
O9	H39	0.967709
O10	H41	0.971754
O10	H40	0.980229
O11	H42	0.984374
O11	H64	0.985330
O12	H45	0.959245
O12	H44	0.976609
O13	H46	1.030618
O13	H28	1.030967
O13	H47	1.037625
O14	H49	0.979239
O14	H48	0.986958
O15	H50	0.979245
O15	H51	0.958568
O16	H52	0.960052
O16	H53	1.000613
O17	H54	0.959620
O17	H55	0.992990
O18	H57	0.967038
O18	H56	0.973397
O19	H59	0.959883
O19	H58	0.959487
O20	H61	0.995290
O20	H60	0.960540
O21	H62	0.972450
O21	H63	0.972311

Total SCF energy

	Value	Units
Total Energy	-1602.42696842	Eh
Nuclear Repulsion	2623.68818186	Eh
Electronic Energy	-4226.11515028	Eh
One Electron Energy	-7424.71569015	Eh
Two Electron Energy	3198.60053987	Eh
Potential Energy	-3194.86767155	Eh
Kinetic Energy	1592.44070313	Eh
Virial Ratio	2.00627104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44098	1.35425	-1.08673
y	1.50011	-0.59032	0.90979
z	1.56399	0.27238	1.83637
μ [Debye]			5.89618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.42696842	Eh
Dispersion correction	-0.03137154	Eh
Final Single Point Energy	-1602.24559435	Eh
Nuclear Repulsion	2623.68818186	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/gas CONF37_orca
O	2.512039	2.359342	0.503628
O	2.653848	-1.451013	-1.808172
O	0.995019	-3.604776	1.286263
O	-0.095342	2.266454	-3.361721
O	-1.218751	1.513503	1.731555
O	-3.304677	-2.641131	-0.327136
O	-0.699392	-2.773824	-0.687064
O	0.163699	0.014349	3.605932
O	-1.334133	3.515383	-1.412149
O	2.539943	0.076087	2.016671
O	-0.541128	-0.081769	-0.359991
O	-3.384282	2.071359	0.130056
O	2.833062	-2.007976	0.634738
O	1.571610	1.045803	-1.594278
O	-3.127201	-2.335445	2.391204
O	0.315056	-2.350336	-3.143439
O	0.275923	3.646157	0.989776
O	-1.159702	-0.305225	-3.832479
O	5.021848	3.408200	0.339997
O	-0.689246	-2.531630	3.351245
O	-2.973268	-0.116377	-1.555391
H	2.278864	1.940707	-0.361826
H	3.399734	2.764536	0.416383
H	-0.676115	2.321463	1.604880
H	-0.620343	2.757857	-2.673128
H	-2.351135	-2.832028	-0.527665
H	2.432315	-0.500419	-1.875080
H	2.119317	-2.692845	0.925281
H	1.957513	-1.897313	-2.322312
H	0.494779	-3.307941	2.065062
H	0.052136	2.875015	-4.089007
H	-0.890086	1.065012	2.532784
H	-3.823795	-3.348889	-0.716546
H	-0.371817	-2.818458	-1.614651
H	0.362199	-3.541612	0.543847
H	0.294891	0.237147	4.530445
H	-0.145922	-0.920917	3.580543
H	-0.745215	3.687887	-0.661236
H	-2.131064	3.123761	-1.027450
H	2.560665	0.929615	1.535102
H	1.757722	0.084546	2.593182
H	-0.730381	0.431897	0.458131
H	-0.540409	-1.835828	-0.435631
H	-2.791776	1.850630	0.874354
H	-4.151161	2.515858	0.496756
H	2.729002	-1.146024	1.190061
H	2.763649	-1.811101	-0.381671
H	0.789815	0.636577	-1.152218
H	1.186119	1.542565	-2.344966
H	-3.265070	-2.462388	1.430060
H	-3.875077	-2.741032	2.832830
H	0.360436	-2.952977	-3.889404
H	-0.209568	-1.554336	-3.447381
H	0.380334	4.470109	1.470475
H	1.183851	3.276554	0.831381
H	-0.776739	0.589035	-3.798700
H	-1.955744	-0.255796	-3.285636
H	5.423569	3.752652	-0.460371
H	5.713872	2.928300	0.800621
H	-0.707313	-3.103572	4.122733
H	-1.618669	-2.502831	2.996357
H	-3.382991	0.626346	-1.079840
H	-3.323377	-0.936932	-1.168737
H	-1.370677	-0.016988	-0.887747

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	H23	0.979692
O1	H22	0.989261
O2	H29	0.973861
O2	H27	0.978357
O3	H30	0.972049
O3	H35	0.977565
O4	H31	0.959709
O4	H25	0.995622
O5	H32	0.975260
O5	H24	0.981478
O6	H26	0.992923
O6	H33	0.960232
O7	H43	0.984038
O7	H34	0.984741
O8	H37	0.985511
O8	H36	0.959987
O9	H38	0.969769
O9	H39	0.967709
O10	H41	0.971754
O10	H40	0.980229
O11	H42	0.984374
O11	H64	0.985330
O12	H45	0.959245
O12	H44	0.976609
O13	H46	1.030618
O13	H28	1.030967
O13	H47	1.037625
O14	H49	0.979239
O14	H48	0.986958
O15	H50	0.979245
O15	H51	0.958568
O16	H52	0.960052
O16	H53	1.000613
O17	H54	0.959620
O17	H55	0.992990
O18	H57	0.967038
O18	H56	0.973397
O19	H59	0.959883
O19	H58	0.959487
O20	H61	0.995290
O20	H60	0.960540
O21	H62	0.972450
O21	H63	0.972311

Total SCF energy

	Value	Units
Total Energy	-1602.42697168	Eh
Nuclear Repulsion	2623.68818186	Eh
Electronic Energy	-4226.11515354	Eh
One Electron Energy	-7424.71596634	Eh
Two Electron Energy	3198.60081279	Eh
Potential Energy	-3194.86789154	Eh
Kinetic Energy	1592.44091986	Eh
Virial Ratio	2.00627091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44098	1.35423	-1.08675
y	1.50011	-0.59034	0.90977
z	1.56399	0.27242	1.83641
μ [Debye]			5.89627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.42697168	Eh
Dispersion correction	-0.03137154	Eh
Final Single Point Energy	-1602.24559762	Eh
Nuclear Repulsion	2623.68818186	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/basicity/gas CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495643
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 )
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