/21H2O/21-agua/Neutral/water CONF152

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF152_orca
O	1.802795	2.423642	0.654514
H	1.657098	1.982418	-0.213040
H	2.650189	2.061818	0.993667
H	-1.357505	3.530251	1.473820
H	-0.826701	2.963147	-2.866026
H	-1.872986	-3.351698	-0.202326
O	2.859991	-1.051316	-2.156211
H	2.388319	-0.194726	-2.086529
O	1.793777	-3.886530	1.022274
H	2.330981	-3.088297	0.876711
H	2.170497	-1.636240	-2.508303
H	1.271573	-3.666638	1.818555
O	-0.361936	2.283305	-3.422068
H	0.054891	2.763025	-4.144506
O	-1.962680	2.865032	1.847403
H	-1.375654	2.114948	2.050190
O	-2.791480	-3.341964	0.139649
H	-3.206058	-2.604669	-0.323194
O	-0.205527	-3.162248	-0.656046
H	0.081987	-2.975204	-1.574118
H	0.563709	-3.496736	-0.140427
O	1.478728	-0.602154	3.820475
H	2.326842	-0.611963	3.365618
H	1.090125	-1.484579	3.632621
O	-1.591876	4.028577	-1.843871
H	-0.973963	4.239423	-1.120646
H	-2.270192	3.470861	-1.411827
O	0.017096	0.865032	2.064074
H	0.677125	1.439395	1.615722
H	0.520696	0.373806	2.753674
O	-0.501013	-0.485457	-0.206293
H	-0.332967	-0.135630	0.698354
H	-0.307879	-1.448011	-0.210167
O	-3.308017	2.355978	-0.445348
H	-2.853166	2.481682	0.423649
H	-4.193228	2.713377	-0.322033
O	2.903467	-1.288212	0.555288
H	2.025242	-0.959066	0.779808
H	2.924379	-1.257670	-0.432206
O	1.245072	1.072462	-1.624753
H	0.598914	0.476142	-1.184013
H	0.728375	1.546797	-2.315289
O	-2.131386	-2.110065	2.475232
H	-2.408938	-2.588193	1.660489
H	-1.954341	-1.213913	2.173871
O	0.402699	-2.253344	-3.166453
H	0.301587	-2.870644	-3.896946
H	-0.262357	-1.540159	-3.325326
O	-0.028975	4.463498	0.479392
H	0.304268	5.323122	0.753978
H	0.719764	3.842964	0.577379
O	-1.479866	-0.337527	-3.610587
H	-1.090936	0.553812	-3.611197
H	-2.078251	-0.338026	-2.836311
O	4.033377	1.091848	1.577605
H	3.866685	1.023740	2.522811
H	3.740811	0.231740	1.219127
O	0.292832	-2.982224	3.191853
H	0.173431	-3.557052	3.954583
H	-0.618186	-2.698450	2.922657
O	-3.001832	-0.324693	-1.254046
H	-3.248855	0.590441	-1.025929
H	-2.148762	-0.440015	-0.786021

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	0.984153
O1	H3	0.981844
H4	O15	0.973816
H5	O13	0.993667
H6	O17	0.980139
O7	H11	0.970313
O7	H8	0.980345
O9	H12	0.977299
O9	H10	0.973115
O13	H14	0.962181
O15	H16	0.973832
O17	H18	0.964211
O19	H21	0.984616
O19	H20	0.980054
O22	H23	0.962439
O22	H24	0.982332
O25	H27	0.978684
O25	H26	0.974334
O28	H30	0.985121
O28	H29	0.983133
O31	H32	0.984380
O31	H33	0.981746
O34	H36	0.962569
O34	H35	0.988861
O37	H38	0.964378
O37	H39	0.988187
O40	H42	0.984281
O40	H41	0.983549
O43	H45	0.961900
O43	H44	0.984605
O46	H47	0.961719
O46	H48	0.988015
O49	H50	0.961978
O49	H51	0.977381
O52	H54	0.978554
O52	H53	0.972498
O55	H56	0.962205
O55	H57	0.976671
O58	H59	0.962518
O58	H60	0.991437
O61	H63	0.979834
O61	H62	0.974950

Solvation input


CPCM Dielectric	-0.14109126Eh
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	-1602.09403651	Eh
Nuclear Repulsion	2606.60746492	Eh
Electronic Energy	-4208.70150143	Eh
One Electron Energy	-7407.58072755	Eh
Two Electron Energy	3198.87922612	Eh
Potential Energy	-3193.96533099	Eh
Kinetic Energy	1591.87129448	Eh
Virial Ratio	2.00642184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71256	0.19499	0.90755
y	1.92945	0.24844	2.17789
z	0.70479	0.30773	1.01252
μ [Debye]			6.52607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09403651	Eh
Dispersion correction	-0.0322501	Eh
Final Single Point Energy	-1601.91561699	Eh
CPCM Dielectric	-0.14109126	Eh
Nuclear Repulsion	2606.60746492	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF152_orca
O	1.802969	2.424348	0.654791
H	1.657290	1.983653	-0.213136
H	2.650848	2.062896	0.993109
H	-1.357712	3.529325	1.472229
H	-0.823107	2.963453	-2.864085
H	-1.875625	-3.355637	-0.201301
O	2.858727	-1.051215	-2.156462
H	2.387560	-0.194368	-2.085709
O	1.794146	-3.886734	1.020863
H	2.330710	-3.088060	0.874820
H	2.168608	-1.635526	-2.508398
H	1.273822	-3.667496	1.818690
O	-0.361694	2.282408	-3.421377
H	0.057273	2.761774	-4.142781
O	-1.963174	2.864028	1.844983
H	-1.375798	2.114540	2.049729
O	-2.795886	-3.339283	0.137872
H	-3.201035	-2.594716	-0.320656
O	-0.207592	-3.162127	-0.655412
H	0.080529	-2.973957	-1.572981
H	0.562110	-3.495662	-0.139716
O	1.478576	-0.602509	3.818781
H	2.326454	-0.611688	3.363210
H	1.090137	-1.485194	3.632644
O	-1.591840	4.027470	-1.843867
H	-0.974749	4.238301	-1.119971
H	-2.270221	3.469139	-1.412879
O	0.016830	0.866168	2.063494
H	0.677401	1.440394	1.615850
H	0.520066	0.373089	2.752235
O	-0.499765	-0.484323	-0.206154
H	-0.333321	-0.134237	0.698843
H	-0.307437	-1.446855	-0.209725
O	-3.309296	2.355209	-0.446255
H	-2.854361	2.480496	0.422791
H	-4.194360	2.712909	-0.322752
O	2.903782	-1.288178	0.554774
H	2.025464	-0.959746	0.779986
H	2.923408	-1.257789	-0.432805
O	1.246076	1.073565	-1.623984
H	0.600307	0.476219	-1.183651
H	0.728971	1.547243	-2.314799
O	-2.132237	-2.112611	2.475686
H	-2.410297	-2.585909	1.658167
H	-1.953883	-1.214921	2.177877
O	0.402306	-2.254201	-3.165290
H	0.303824	-2.871224	-3.896476
H	-0.261853	-1.540798	-3.326953
O	-0.028828	4.463508	0.478907
H	0.302667	5.323004	0.755918
H	0.720156	3.843528	0.578305
O	-1.479973	-0.338032	-3.610441
H	-1.090154	0.552900	-3.610655
H	-2.078027	-0.337973	-2.836007
O	4.032912	1.092447	1.576942
H	3.867493	1.023960	2.522681
H	3.740376	0.232064	1.218897
O	0.293218	-2.982352	3.190601
H	0.175432	-3.557837	3.953147
H	-0.618607	-2.698883	2.923908
O	-3.002117	-0.326925	-1.251605
H	-3.248298	0.588878	-1.025862
H	-2.147390	-0.440986	-0.785529

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	0.984242
O1	H3	0.981838
H4	O15	0.973730
H5	O13	0.993629
H6	O17	0.980911
O7	H11	0.970331
O7	H8	0.980404
O9	H12	0.977410
O9	H10	0.973196
O13	H14	0.962158
O15	H16	0.973994
O17	H18	0.963729
O19	H21	0.984697
O19	H20	0.979977
O22	H23	0.962562
O22	H24	0.982173
O25	H27	0.978614
O25	H26	0.974308
O28	H30	0.985260
O28	H29	0.983094
O31	H32	0.984522
O31	H33	0.981565
O34	H36	0.962570
O34	H35	0.988890
O37	H38	0.964381
O37	H39	0.988241
O40	H42	0.984375
O40	H41	0.983734
O43	H45	0.962470
O43	H44	0.984716
O46	H47	0.961795
O46	H48	0.988021
O49	H50	0.961955
O49	H51	0.977360
O52	H54	0.978477
O52	H53	0.972481
O55	H56	0.962536
O55	H57	0.976746
O58	H59	0.962566
O58	H60	0.991415
O61	H63	0.980202
O61	H62	0.974813

Solvation input


CPCM Dielectric	-0.14120866Eh
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	-1602.09412136	Eh
Nuclear Repulsion	2606.75269675	Eh
Electronic Energy	-4208.84681812	Eh
One Electron Energy	-7407.85717172	Eh
Two Electron Energy	3199.01035360	Eh
Potential Energy	-3193.96152119	Eh
Kinetic Energy	1591.86739982	Eh
Virial Ratio	2.00642436

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73280	0.19599	0.92879
y	1.93688	0.24956	2.18644
z	0.71792	0.30667	1.02459
μ [Debye]			6.57583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09412136	Eh
Dispersion correction	-0.03225517	Eh
Final Single Point Energy	-1601.91563008	Eh
CPCM Dielectric	-0.14120866	Eh
Nuclear Repulsion	2606.75269675	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF152_orca
O	1.802969	2.424348	0.654791
H	1.657290	1.983653	-0.213136
H	2.650848	2.062896	0.993109
H	-1.357712	3.529325	1.472229
H	-0.823107	2.963453	-2.864085
H	-1.875625	-3.355637	-0.201301
O	2.858727	-1.051215	-2.156462
H	2.387560	-0.194368	-2.085709
O	1.794146	-3.886734	1.020863
H	2.330710	-3.088060	0.874820
H	2.168608	-1.635526	-2.508398
H	1.273822	-3.667496	1.818690
O	-0.361694	2.282408	-3.421377
H	0.057273	2.761774	-4.142781
O	-1.963174	2.864028	1.844983
H	-1.375798	2.114540	2.049729
O	-2.795886	-3.339283	0.137872
H	-3.201035	-2.594716	-0.320656
O	-0.207592	-3.162127	-0.655412
H	0.080529	-2.973957	-1.572981
H	0.562110	-3.495662	-0.139716
O	1.478576	-0.602509	3.818781
H	2.326454	-0.611688	3.363210
H	1.090137	-1.485194	3.632644
O	-1.591840	4.027470	-1.843867
H	-0.974749	4.238301	-1.119971
H	-2.270221	3.469139	-1.412879
O	0.016830	0.866168	2.063494
H	0.677401	1.440394	1.615850
H	0.520066	0.373089	2.752235
O	-0.499765	-0.484323	-0.206154
H	-0.333321	-0.134237	0.698843
H	-0.307437	-1.446855	-0.209725
O	-3.309296	2.355209	-0.446255
H	-2.854361	2.480496	0.422791
H	-4.194360	2.712909	-0.322752
O	2.903782	-1.288178	0.554774
H	2.025464	-0.959746	0.779986
H	2.923408	-1.257789	-0.432805
O	1.246076	1.073565	-1.623984
H	0.600307	0.476219	-1.183651
H	0.728971	1.547243	-2.314799
O	-2.132237	-2.112611	2.475686
H	-2.410297	-2.585909	1.658167
H	-1.953883	-1.214921	2.177877
O	0.402306	-2.254201	-3.165290
H	0.303824	-2.871224	-3.896476
H	-0.261853	-1.540798	-3.326953
O	-0.028828	4.463508	0.478907
H	0.302667	5.323004	0.755918
H	0.720156	3.843528	0.578305
O	-1.479973	-0.338032	-3.610441
H	-1.090154	0.552900	-3.610655
H	-2.078027	-0.337973	-2.836007
O	4.032912	1.092447	1.576942
H	3.867493	1.023960	2.522681
H	3.740376	0.232064	1.218897
O	0.293218	-2.982352	3.190601
H	0.175432	-3.557837	3.953147
H	-0.618607	-2.698883	2.923908
O	-3.002117	-0.326925	-1.251605
H	-3.248298	0.588878	-1.025862
H	-2.147390	-0.440986	-0.785529

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	0.984242
O1	H3	0.981838
H4	O15	0.973730
H5	O13	0.993629
H6	O17	0.980911
O7	H11	0.970331
O7	H8	0.980404
O9	H12	0.977410
O9	H10	0.973196
O13	H14	0.962158
O15	H16	0.973994
O17	H18	0.963729
O19	H21	0.984697
O19	H20	0.979977
O22	H23	0.962562
O22	H24	0.982173
O25	H27	0.978614
O25	H26	0.974308
O28	H30	0.985260
O28	H29	0.983094
O31	H32	0.984522
O31	H33	0.981565
O34	H36	0.962570
O34	H35	0.988890
O37	H38	0.964381
O37	H39	0.988241
O40	H42	0.984375
O40	H41	0.983734
O43	H45	0.962470
O43	H44	0.984716
O46	H47	0.961795
O46	H48	0.988021
O49	H50	0.961955
O49	H51	0.977360
O52	H54	0.978477
O52	H53	0.972481
O55	H56	0.962536
O55	H57	0.976746
O58	H59	0.962566
O58	H60	0.991415
O61	H63	0.980202
O61	H62	0.974813

Solvation input


CPCM Dielectric	-0.14120869Eh
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	-1602.09413936	Eh
Nuclear Repulsion	2606.75269675	Eh
Electronic Energy	-4208.84683611	Eh
One Electron Energy	-7407.85838405	Eh
Two Electron Energy	3199.01154794	Eh
Potential Energy	-3193.96278682	Eh
Kinetic Energy	1591.86864746	Eh
Virial Ratio	2.00642358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73280	0.19586	0.92866
y	1.93688	0.24960	2.18647
z	0.71792	0.30649	1.02442
μ [Debye]			6.57561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09413936	Eh
Dispersion correction	-0.03225517	Eh
Final Single Point Energy	-1601.91564808	Eh
CPCM Dielectric	-0.14120869	Eh
Nuclear Repulsion	2606.75269675	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF152_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495579
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

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