/21H2O/21-agua/basicity/water CONF48

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF48_orca
O	2.327290	3.280765	-0.253334
O	2.974597	-1.331427	-2.465355
O	1.716867	-3.610301	1.396028
O	-0.098199	3.337839	-3.044731
O	-2.296003	1.168769	2.034297
O	-3.069076	-2.773958	-0.010609
O	-0.316938	-3.480130	-0.454745
O	1.497791	-0.482757	3.631070
O	-1.441261	4.029641	-1.022353
O	0.298650	1.614157	2.436485
O	-0.163755	-0.809443	0.087555
O	-3.036387	2.159385	-0.328082
O	2.621268	-1.067379	0.239524
O	1.033222	0.922232	-2.660027
O	-2.526560	-1.621685	2.466048
O	0.743945	-2.965841	-2.935629
O	0.206383	4.416935	0.820451
O	-0.834244	-0.819907	-3.595834
O	3.541752	1.320787	1.149868
O	-0.166950	-2.570258	3.221847
O	-2.416956	-0.359167	-1.455729
H	1.952523	2.860253	-1.033238
H	2.746936	2.548387	0.258587
H	-2.757306	1.601110	2.761107
H	-0.896028	3.723295	-1.844350
H	-2.182399	-3.145243	-0.153728
H	2.536784	-0.489767	-2.662286
H	2.152427	-2.809926	1.059572
H	2.279990	-1.990052	-2.657401
H	1.103067	-3.281250	2.078224
H	0.630335	3.965061	-3.115404
H	-1.331119	1.346524	2.187762
H	-3.057843	-1.962706	-0.545017
H	0.070125	-3.409511	-1.352039
H	0.428673	-3.675304	0.153230
H	2.242247	-0.670995	3.051125
H	0.887295	-1.244583	3.507175
H	-0.772588	4.205101	-0.243585
H	-2.076420	3.282975	-0.742776
H	0.738946	1.671616	1.582120
H	0.724647	0.841536	2.880960
H	-0.425160	-0.671730	1.004619
H	-0.258749	-1.781304	-0.063577
H	-2.787761	1.827236	0.574411
H	-3.942386	2.480173	-0.252342
H	1.663621	-0.876902	0.228014
H	2.840666	-1.202924	-0.710962
H	0.931579	0.780932	-1.711672
H	0.375576	0.311423	-3.064842
H	-2.743758	-2.016865	1.595309
H	-2.454235	-0.662428	2.300717
H	0.753277	-3.638423	-3.624153
H	0.134598	-2.267653	-3.255584
H	0.401968	5.359501	0.864549
H	1.038900	3.989162	0.479353
H	-1.231574	-0.648315	-4.455534
H	-1.529291	-0.635736	-2.922682
H	3.161305	1.387785	2.030862
H	3.233383	0.448586	0.811968
H	-0.331704	-3.056363	4.035839
H	-1.050623	-2.224537	2.923527
H	-2.783928	0.516944	-1.242223
H	-1.625489	-0.424288	-0.881344
H	0.331649	2.459093	-2.899685

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	0.962045
O1	H23	0.987190
O2	H29	0.976293
O2	H27	0.968945
O3	H28	0.971347
O3	H30	0.974893
O4	H64	0.988940
O4	H31	0.963931
O5	H24	0.963313
O5	H32	0.993051
O6	H33	0.971518
O6	H26	0.971870
O7	H34	0.979766
O7	H35	0.981663
O8	H37	0.984091
O8	H36	0.962281
O9	H39	1.019363
O9	H25	1.032863
O9	H38	1.041340
O10	H40	0.962861
O10	H41	0.987914
O11	H42	0.963485
O11	H43	0.988119
O12	H45	0.964093
O12	H44	0.993293
O13	H46	0.976474
O13	H47	0.984851
O14	H49	0.984612
O14	H48	0.964196
O15	H51	0.976084
O15	H50	0.980576
O16	H52	0.962559
O16	H53	0.980378
O17	H55	0.996204
O17	H54	0.963654
O18	H56	0.962496
O18	H57	0.984958
O19	H58	0.961966
O19	H59	0.984887
O20	H61	0.994684
O20	H60	0.962302
O21	H62	0.973562
O21	H63	0.980091

Solvation input


CPCM Dielectric	-0.25412422Eh
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	-1602.54232514	Eh
Nuclear Repulsion	2632.08608037	Eh
Electronic Energy	-4234.62840551	Eh
One Electron Energy	-7431.71036223	Eh
Two Electron Energy	3197.08195672	Eh
Potential Energy	-3194.75427193	Eh
Kinetic Energy	1592.21194679	Eh
Virial Ratio	2.00648807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74088	-1.08273	-2.82361
y	1.73195	2.60212	4.33407
z	-1.28133	-1.08000	-2.36132
μ [Debye]			14.45315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54232514	Eh
Dispersion correction	-0.03285732	Eh
Final Single Point Energy	-1602.37048431	Eh
CPCM Dielectric	-0.25412422	Eh
Nuclear Repulsion	2632.08608037	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF48_orca
O	2.329168	3.281271	-0.252847
O	2.976163	-1.331148	-2.464934
O	1.716081	-3.613147	1.396549
O	-0.098633	3.340180	-3.044294
O	-2.295754	1.168389	2.034324
O	-3.071115	-2.776408	-0.006975
O	-0.318813	-3.482540	-0.455235
O	1.495961	-0.480786	3.632323
O	-1.440643	4.029904	-1.020493
O	0.299132	1.615662	2.434855
O	-0.161997	-0.810925	0.085410
O	-3.034232	2.157270	-0.328653
O	2.620449	-1.067055	0.239886
O	1.034449	0.923863	-2.663972
O	-2.530818	-1.623253	2.469525
O	0.743997	-2.963021	-2.934643
O	0.208936	4.420728	0.819555
O	-0.835364	-0.817557	-3.597296
O	3.543137	1.321570	1.150817
O	-0.168317	-2.570104	3.221453
O	-2.416719	-0.362350	-1.456325
H	1.955931	2.862984	-1.034717
H	2.748531	2.548085	0.257986
H	-2.756153	1.603127	2.760232
H	-0.895618	3.723688	-1.842674
H	-2.184776	-3.148537	-0.149682
H	2.539690	-0.489694	-2.665181
H	2.151942	-2.812719	1.059725
H	2.281713	-1.989743	-2.656995
H	1.102669	-3.283044	2.078643
H	0.630695	3.966654	-3.113251
H	-1.330771	1.346290	2.186943
H	-3.059060	-1.965449	-0.541718
H	0.067881	-3.409961	-1.352299
H	0.427292	-3.677731	0.152476
H	2.242192	-0.670389	3.054891
H	0.885741	-1.242643	3.507469
H	-0.772674	4.199758	-0.239743
H	-2.079690	3.285200	-0.744346
H	0.738268	1.669824	1.579891
H	0.724533	0.844344	2.881704
H	-0.425668	-0.672719	1.001654
H	-0.255269	-1.782910	-0.065196
H	-2.785036	1.826271	0.574065
H	-3.940810	2.476513	-0.253185
H	1.662540	-0.875905	0.228071
H	2.839880	-1.200845	-0.710855
H	0.936284	0.785021	-1.714627
H	0.374606	0.312981	-3.065389
H	-2.748007	-2.020415	1.599883
H	-2.454764	-0.664984	2.302505
H	0.753551	-3.636416	-3.622675
H	0.135211	-2.264491	-3.255350
H	0.404387	5.363531	0.863213
H	1.041092	3.992396	0.478090
H	-1.234406	-0.647741	-4.456688
H	-1.530104	-0.635537	-2.923307
H	3.156509	1.388371	2.029472
H	3.235618	0.450077	0.811016
H	-0.331453	-3.057098	4.035362
H	-1.053286	-2.226545	2.924590
H	-2.782369	0.514335	-1.242771
H	-1.624953	-0.427609	-0.882480
H	0.331068	2.461043	-2.902545

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	0.962076
O1	H23	0.987106
O2	H29	0.976164
O2	H27	0.968841
O3	H28	0.971653
O3	H30	0.974933
O4	H64	0.988745
O4	H31	0.963921
O5	H24	0.963279
O5	H32	0.993043
O6	H33	0.971468
O6	H26	0.971824
O7	H34	0.979553
O7	H35	0.981878
O8	H37	0.984065
O8	H36	0.962412
O9	H39	1.019423
O9	H25	1.032861
O9	H38	1.041443
O10	H40	0.962672
O10	H41	0.987710
O11	H42	0.963393
O11	H43	0.987996
O12	H45	0.964103
O12	H44	0.993257
O13	H46	0.976866
O13	H47	0.984865
O14	H49	0.984736
O14	H48	0.964453
O15	H51	0.975684
O15	H50	0.980401
O16	H52	0.962777
O16	H53	0.980519
O17	H55	0.996268
O17	H54	0.963838
O18	H56	0.962614
O18	H57	0.984914
O19	H58	0.962278
O19	H59	0.984649
O20	H61	0.994651
O20	H60	0.962406
O21	H62	0.973592
O21	H63	0.980026

Solvation input


CPCM Dielectric	-0.25424314Eh
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	-1602.54217988	Eh
Nuclear Repulsion	2631.44237360	Eh
Electronic Energy	-4233.98455348	Eh
One Electron Energy	-7430.42326742	Eh
Two Electron Energy	3196.43871394	Eh
Potential Energy	-3194.75082616	Eh
Kinetic Energy	1592.20864628	Eh
Virial Ratio	2.00649006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73959	-1.08281	-2.82240
y	1.72597	2.60251	4.32849
z	-1.28720	-1.07930	-2.36650
μ [Debye]			14.44629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54217988	Eh
Dispersion correction	-0.03283719	Eh
Final Single Point Energy	-1602.37049172	Eh
CPCM Dielectric	-0.25424314	Eh
Nuclear Repulsion	2631.4423736	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF48_orca
O	2.329168	3.281271	-0.252847
O	2.976163	-1.331148	-2.464934
O	1.716081	-3.613147	1.396549
O	-0.098633	3.340180	-3.044294
O	-2.295754	1.168389	2.034324
O	-3.071115	-2.776408	-0.006975
O	-0.318813	-3.482540	-0.455235
O	1.495961	-0.480786	3.632323
O	-1.440643	4.029904	-1.020493
O	0.299132	1.615662	2.434855
O	-0.161997	-0.810925	0.085410
O	-3.034232	2.157270	-0.328653
O	2.620449	-1.067055	0.239886
O	1.034449	0.923863	-2.663972
O	-2.530818	-1.623253	2.469525
O	0.743997	-2.963021	-2.934643
O	0.208936	4.420728	0.819555
O	-0.835364	-0.817557	-3.597296
O	3.543137	1.321570	1.150817
O	-0.168317	-2.570104	3.221453
O	-2.416719	-0.362350	-1.456325
H	1.955931	2.862984	-1.034717
H	2.748531	2.548085	0.257986
H	-2.756153	1.603127	2.760232
H	-0.895618	3.723688	-1.842674
H	-2.184776	-3.148537	-0.149682
H	2.539690	-0.489694	-2.665181
H	2.151942	-2.812719	1.059725
H	2.281713	-1.989743	-2.656995
H	1.102669	-3.283044	2.078643
H	0.630695	3.966654	-3.113251
H	-1.330771	1.346290	2.186943
H	-3.059060	-1.965449	-0.541718
H	0.067881	-3.409961	-1.352299
H	0.427292	-3.677731	0.152476
H	2.242192	-0.670389	3.054891
H	0.885741	-1.242643	3.507469
H	-0.772674	4.199758	-0.239743
H	-2.079690	3.285200	-0.744346
H	0.738268	1.669824	1.579891
H	0.724533	0.844344	2.881704
H	-0.425668	-0.672719	1.001654
H	-0.255269	-1.782910	-0.065196
H	-2.785036	1.826271	0.574065
H	-3.940810	2.476513	-0.253185
H	1.662540	-0.875905	0.228071
H	2.839880	-1.200845	-0.710855
H	0.936284	0.785021	-1.714627
H	0.374606	0.312981	-3.065389
H	-2.748007	-2.020415	1.599883
H	-2.454764	-0.664984	2.302505
H	0.753551	-3.636416	-3.622675
H	0.135211	-2.264491	-3.255350
H	0.404387	5.363531	0.863213
H	1.041092	3.992396	0.478090
H	-1.234406	-0.647741	-4.456688
H	-1.530104	-0.635537	-2.923307
H	3.156509	1.388371	2.029472
H	3.235618	0.450077	0.811016
H	-0.331453	-3.057098	4.035362
H	-1.053286	-2.226545	2.924590
H	-2.782369	0.514335	-1.242771
H	-1.624953	-0.427609	-0.882480
H	0.331068	2.461043	-2.902545

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	0.962076
O1	H23	0.987106
O2	H29	0.976164
O2	H27	0.968841
O3	H28	0.971653
O3	H30	0.974933
O4	H64	0.988745
O4	H31	0.963921
O5	H24	0.963279
O5	H32	0.993043
O6	H33	0.971468
O6	H26	0.971824
O7	H34	0.979553
O7	H35	0.981878
O8	H37	0.984065
O8	H36	0.962412
O9	H39	1.019423
O9	H25	1.032861
O9	H38	1.041443
O10	H40	0.962672
O10	H41	0.987710
O11	H42	0.963393
O11	H43	0.987996
O12	H45	0.964103
O12	H44	0.993257
O13	H46	0.976866
O13	H47	0.984865
O14	H49	0.984736
O14	H48	0.964453
O15	H51	0.975684
O15	H50	0.980401
O16	H52	0.962777
O16	H53	0.980519
O17	H55	0.996268
O17	H54	0.963838
O18	H56	0.962614
O18	H57	0.984914
O19	H58	0.962278
O19	H59	0.984649
O20	H61	0.994651
O20	H60	0.962406
O21	H62	0.973592
O21	H63	0.980026

Solvation input


CPCM Dielectric	-0.25422485Eh
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	-1602.54226809	Eh
Nuclear Repulsion	2631.44237360	Eh
Electronic Energy	-4233.98464168	Eh
One Electron Energy	-7430.42429953	Eh
Two Electron Energy	3196.43965784	Eh
Potential Energy	-3194.75220889	Eh
Kinetic Energy	1592.20994080	Eh
Virial Ratio	2.00648930

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73959	-1.08325	-2.82284
y	1.72597	2.60237	4.32835
z	-1.28720	-1.07893	-2.36614
μ [Debye]			14.44618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54226809	Eh
Dispersion correction	-0.03283719	Eh
Final Single Point Energy	-1602.37057992	Eh
CPCM Dielectric	-0.25422485	Eh
Nuclear Repulsion	2631.4423736	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/basicity/water CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495652
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 )

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