/21H2O/21-agua/Neutral/gas CONF37

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF37_orca
O	-1.119862	-3.730059	-0.487804
H	-2.023233	-3.397516	-0.627874
H	-1.010704	-3.771081	0.485360
H	-4.345912	-2.230706	-0.632104
H	-1.461804	0.779843	-4.619656
H	0.812601	-0.778398	-3.829067
O	-0.769794	-3.329313	2.197092
H	-0.760374	-4.006021	2.876495
O	-1.770751	0.911544	2.152613
H	-2.102513	1.476492	1.403300
H	0.090733	-2.816600	2.297882
H	-0.834390	0.718293	1.930345
O	-0.863403	0.554008	-3.906313
H	-1.420036	0.329359	-3.125394
O	-3.413969	-2.038348	-0.514867
H	-3.287413	-1.824471	0.465031
O	1.341454	-1.351168	-3.258804
H	0.828682	-1.378658	-2.419275
O	-2.544156	2.353646	0.082517
H	-1.895589	3.041547	-0.149760
H	-2.458945	1.666835	-0.600191
O	1.446108	-2.016531	2.415096
H	1.292962	-1.059832	2.283409
H	2.043582	-2.267107	1.690098
O	0.927930	0.611683	1.752724
H	1.197608	1.331655	2.352095
H	1.281474	0.861402	0.866543
O	-2.027415	0.098420	-1.535983
H	-1.200021	-0.226326	-1.128601
H	-2.671309	-0.606961	-1.312491
O	1.582317	-4.211505	-1.931256
H	0.680366	-4.334034	-1.611356
H	1.502390	-3.612929	-2.681573
O	-1.264574	2.761938	4.021210
H	-1.558658	2.024919	3.430011
H	-1.843936	3.498771	3.818881
O	-0.561637	4.181925	-0.669712
H	-0.747769	5.104568	-0.851326
H	0.265062	4.166006	-0.110593
O	3.526087	-0.496830	-1.954053
H	2.794351	-0.748005	-2.567784
H	4.315985	-0.394312	-2.486715
O	1.233568	2.940990	3.253452
H	1.805711	3.033970	4.017118
H	0.296354	2.961617	3.589928
O	2.042342	1.464403	-0.553884
H	2.737146	0.900522	-0.931809
H	1.511129	1.771252	-1.333539
O	0.135473	-1.408229	-0.855766
H	0.948974	-1.494301	-0.333587
H	-0.325529	-2.277112	-0.742607
O	0.696027	2.494991	-2.589598
H	0.126445	1.906487	-3.111783
H	0.124359	3.129988	-2.130565
O	2.706669	-2.457665	-0.043230
H	3.236157	-1.849711	-0.581164
H	2.437436	-3.179715	-0.643538
O	1.681985	4.013067	0.682208
H	2.084047	3.231695	0.268080
H	1.561730	3.770350	1.615863
O	-2.959497	-1.556484	1.965714
H	-2.604589	-0.651856	2.101736
H	-2.235834	-2.161350	2.204085

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	0.972771
O1	H3	0.980126
H4	O15	0.958782
H5	O13	0.958094
H6	O17	0.965894
O7	H11	1.006747
O7	H8	0.958963
O9	H12	0.981591
O9	H10	0.995340
O13	H14	0.984958
O15	H16	1.010920
O17	H18	0.984124
O19	H20	0.973550
O19	H21	0.972142
O22	H24	0.972309
O22	H23	0.977787
O25	H26	0.974849
O25	H27	0.986240
O28	H30	0.980872
O28	H29	0.977753
O31	H33	0.963150
O31	H32	0.964813
O34	H35	0.989545
O34	H36	0.958916
O37	H38	0.958592
O37	H39	0.998148
O40	H42	0.958216
O40	H41	0.987518
O43	H44	0.958738
O43	H45	0.995998
O46	H47	0.971361
O46	H48	0.992071
O49	H50	0.970496
O49	H51	0.990094
O52	H53	0.971307
O52	H54	0.969916
O55	H56	0.969195
O55	H57	0.976838
O58	H60	0.972155
O58	H59	0.971441
O61	H62	0.981231
O61	H63	0.972816

Total SCF energy

	Value	Units
Total Energy	-1602.01427345	Eh
Nuclear Repulsion	2607.09536208	Eh
Electronic Energy	-4209.10963553	Eh
One Electron Energy	-7413.49163814	Eh
Two Electron Energy	3204.38200261	Eh
Potential Energy	-3194.09290749	Eh
Kinetic Energy	1592.07863404	Eh
Virial Ratio	2.00624067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71839	0.18713	-0.53126
y	0.88030	-0.15483	0.72548
z	-1.08939	0.21725	-0.87215
μ [Debye]			3.18405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01427345	Eh
Dispersion correction	-0.03173097	Eh
Final Single Point Energy	-1601.83122618	Eh
Nuclear Repulsion	2607.09536208	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF37_orca
O	-1.119473	-3.729849	-0.487467
H	-2.022840	-3.397824	-0.628645
H	-1.011842	-3.771557	0.485809
H	-4.345745	-2.231685	-0.632188
H	-1.461204	0.781893	-4.619325
H	0.813336	-0.778626	-3.829451
O	-0.769154	-3.329560	2.196790
H	-0.759616	-4.005951	2.876524
O	-1.771006	0.911733	2.152148
H	-2.101385	1.478685	1.403797
H	0.090658	-2.815630	2.298062
H	-0.834573	0.717978	1.930686
O	-0.863322	0.553475	-3.906246
H	-1.420555	0.326265	-3.126607
O	-3.413913	-2.038247	-0.514587
H	-3.287948	-1.826396	0.465839
O	1.341759	-1.350994	-3.258536
H	0.828377	-1.377924	-2.419483
O	-2.544658	2.354037	0.082484
H	-1.895576	3.041632	-0.149268
H	-2.459427	1.667185	-0.600144
O	1.446444	-2.016797	2.414997
H	1.293318	-1.060020	2.283761
H	2.043937	-2.267158	1.689976
O	0.928003	0.611888	1.752974
H	1.197752	1.331620	2.352558
H	1.282481	0.861167	0.867086
O	-2.027586	0.098361	-1.536280
H	-1.200834	-0.226341	-1.127684
H	-2.671951	-0.606728	-1.312924
O	1.581935	-4.211625	-1.930960
H	0.679932	-4.333530	-1.610892
H	1.502182	-3.613533	-2.681742
O	-1.265059	2.762182	4.020993
H	-1.558792	2.024902	3.429963
H	-1.844465	3.498837	3.818280
O	-0.560849	4.181921	-0.670709
H	-0.746494	5.104831	-0.850834
H	0.263725	4.164519	-0.108362
O	3.526713	-0.497829	-1.954391
H	2.793890	-0.745931	-2.568132
H	4.316405	-0.395073	-2.487611
O	1.232966	2.941327	3.253817
H	1.805261	3.034094	4.017345
H	0.295769	2.961915	3.590307
O	2.042781	1.464592	-0.554213
H	2.737125	0.900311	-0.932177
H	1.510556	1.770513	-1.333556
O	0.134785	-1.407630	-0.855801
H	0.948682	-1.493412	-0.334148
H	-0.325586	-2.276832	-0.742856
O	0.696347	2.494912	-2.589270
H	0.128512	1.906793	-3.114031
H	0.122976	3.128312	-2.130590
O	2.706174	-2.457531	-0.043725
H	3.236529	-1.849960	-0.581349
H	2.436566	-3.179279	-0.644268
O	1.682132	4.013280	0.682223
H	2.085436	3.232138	0.268925
H	1.561938	3.771128	1.616059
O	-2.959555	-1.556549	1.966044
H	-2.604483	-0.652003	2.101862
H	-2.235862	-2.161369	2.204402

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	0.972751
O1	H3	0.980097
H4	O15	0.958936
H5	O13	0.958185
H6	O17	0.965805
O7	H11	1.006805
O7	H8	0.958976
O9	H12	0.981577
O9	H10	0.995296
O13	H14	0.984871
O15	H16	1.010932
O17	H18	0.984020
O19	H20	0.973552
O19	H21	0.972117
O22	H24	0.972283
O22	H23	0.977800
O25	H26	0.974823
O25	H27	0.986201
O28	H30	0.980941
O28	H29	0.977702
O31	H33	0.963197
O31	H32	0.964839
O34	H35	0.989534
O34	H36	0.958887
O37	H38	0.958474
O37	H39	0.998228
O40	H42	0.958382
O40	H41	0.987554
O43	H44	0.958698
O43	H45	0.995986
O46	H47	0.971279
O46	H48	0.992082
O49	H50	0.970520
O49	H51	0.990056
O52	H53	0.971439
O52	H54	0.969710
O55	H56	0.969257
O55	H57	0.976863
O58	H60	0.972180
O58	H59	0.971418
O61	H62	0.981186
O61	H63	0.972807

Total SCF energy

	Value	Units
Total Energy	-1602.01425024	Eh
Nuclear Repulsion	2607.04486218	Eh
Electronic Energy	-4209.05911242	Eh
One Electron Energy	-7413.39716621	Eh
Two Electron Energy	3204.33805380	Eh
Potential Energy	-3194.09288729	Eh
Kinetic Energy	1592.07863704	Eh
Virial Ratio	2.00624065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71979	0.18722	-0.53258
y	0.87878	-0.15413	0.72465
z	-1.08673	0.21642	-0.87031
μ [Debye]			3.18099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01425024	Eh
Dispersion correction	-0.03172879	Eh
Final Single Point Energy	-1601.8312277	Eh
Nuclear Repulsion	2607.04486218	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF37_orca
O	-1.119473	-3.729849	-0.487467
H	-2.022840	-3.397824	-0.628645
H	-1.011842	-3.771557	0.485809
H	-4.345745	-2.231685	-0.632188
H	-1.461204	0.781893	-4.619325
H	0.813336	-0.778626	-3.829451
O	-0.769154	-3.329560	2.196790
H	-0.759616	-4.005951	2.876524
O	-1.771006	0.911733	2.152148
H	-2.101385	1.478685	1.403797
H	0.090658	-2.815630	2.298062
H	-0.834573	0.717978	1.930686
O	-0.863322	0.553475	-3.906246
H	-1.420555	0.326265	-3.126607
O	-3.413913	-2.038247	-0.514587
H	-3.287948	-1.826396	0.465839
O	1.341759	-1.350994	-3.258536
H	0.828377	-1.377924	-2.419483
O	-2.544658	2.354037	0.082484
H	-1.895576	3.041632	-0.149268
H	-2.459427	1.667185	-0.600144
O	1.446444	-2.016797	2.414997
H	1.293318	-1.060020	2.283761
H	2.043937	-2.267158	1.689976
O	0.928003	0.611888	1.752974
H	1.197752	1.331620	2.352558
H	1.282481	0.861167	0.867086
O	-2.027586	0.098361	-1.536280
H	-1.200834	-0.226341	-1.127684
H	-2.671951	-0.606728	-1.312924
O	1.581935	-4.211625	-1.930960
H	0.679932	-4.333530	-1.610892
H	1.502182	-3.613533	-2.681742
O	-1.265059	2.762182	4.020993
H	-1.558792	2.024902	3.429963
H	-1.844465	3.498837	3.818280
O	-0.560849	4.181921	-0.670709
H	-0.746494	5.104831	-0.850834
H	0.263725	4.164519	-0.108362
O	3.526713	-0.497829	-1.954391
H	2.793890	-0.745931	-2.568132
H	4.316405	-0.395073	-2.487611
O	1.232966	2.941327	3.253817
H	1.805261	3.034094	4.017345
H	0.295769	2.961915	3.590307
O	2.042781	1.464592	-0.554213
H	2.737125	0.900311	-0.932177
H	1.510556	1.770513	-1.333556
O	0.134785	-1.407630	-0.855801
H	0.948682	-1.493412	-0.334148
H	-0.325586	-2.276832	-0.742856
O	0.696347	2.494912	-2.589270
H	0.128512	1.906793	-3.114031
H	0.122976	3.128312	-2.130590
O	2.706174	-2.457531	-0.043725
H	3.236529	-1.849960	-0.581349
H	2.436566	-3.179279	-0.644268
O	1.682132	4.013280	0.682223
H	2.085436	3.232138	0.268925
H	1.561938	3.771128	1.616059
O	-2.959555	-1.556549	1.966044
H	-2.604483	-0.652003	2.101862
H	-2.235862	-2.161369	2.204402

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	0.972751
O1	H3	0.980097
H4	O15	0.958936
H5	O13	0.958185
H6	O17	0.965805
O7	H11	1.006805
O7	H8	0.958976
O9	H12	0.981577
O9	H10	0.995296
O13	H14	0.984871
O15	H16	1.010932
O17	H18	0.984020
O19	H20	0.973552
O19	H21	0.972117
O22	H24	0.972283
O22	H23	0.977800
O25	H26	0.974823
O25	H27	0.986201
O28	H30	0.980941
O28	H29	0.977702
O31	H33	0.963197
O31	H32	0.964839
O34	H35	0.989534
O34	H36	0.958887
O37	H38	0.958474
O37	H39	0.998228
O40	H42	0.958382
O40	H41	0.987554
O43	H44	0.958698
O43	H45	0.995986
O46	H47	0.971279
O46	H48	0.992082
O49	H50	0.970520
O49	H51	0.990056
O52	H53	0.971439
O52	H54	0.969710
O55	H56	0.969257
O55	H57	0.976863
O58	H60	0.972180
O58	H59	0.971418
O61	H62	0.981186
O61	H63	0.972807

Total SCF energy

	Value	Units
Total Energy	-1602.01424950	Eh
Nuclear Repulsion	2607.04486218	Eh
Electronic Energy	-4209.05911168	Eh
One Electron Energy	-7413.39695831	Eh
Two Electron Energy	3204.33784663	Eh
Potential Energy	-3194.09283631	Eh
Kinetic Energy	1592.07858681	Eh
Virial Ratio	2.00624069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71979	0.18722	-0.53258
y	0.87878	-0.15410	0.72468
z	-1.08673	0.21639	-0.87034
μ [Debye]			3.18109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0142495	Eh
Dispersion correction	-0.03172879	Eh
Final Single Point Energy	-1601.83122696	Eh
Nuclear Repulsion	2607.04486218	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495654
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 )

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