/20H2O/gas CONF88

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF88_orca
O	-0.763377	-4.149466	-2.851048
H	-0.149407	-3.481142	-3.240491
H	-1.446007	-4.287846	-3.508912
H	-2.584106	-2.374660	0.705732
H	-0.392271	1.208702	0.630078
H	-1.159838	-0.561402	3.727588
O	-3.528171	0.436026	0.370365
H	-4.472795	0.597762	0.400746
O	0.864783	-2.227443	-3.791193
H	0.421147	-1.364950	-3.808193
H	-3.378920	-0.464932	0.802022
H	1.590724	-2.127415	-3.154818
O	0.389937	0.801110	0.172316
H	0.452101	1.177749	-0.734709
O	-3.057921	-1.877469	1.398940
H	-2.447151	-1.811199	2.155879
O	-1.299273	-1.540603	3.570939
H	-1.653556	-1.896646	4.387926
O	2.059232	0.778077	3.532920
H	2.711597	0.957952	4.211512
H	2.364266	1.235817	2.716389
O	-2.345345	-0.552936	-2.061868
H	-2.024472	-1.363351	-1.601917
H	-2.776809	-0.032579	-1.366986
O	-1.250136	4.463066	0.597983
H	-0.402331	4.403795	0.108012
H	-1.091658	5.069328	1.323262
O	0.940839	-1.808265	0.227327
H	1.166405	-1.987367	1.178231
H	0.678879	-0.858611	0.211888
O	-1.462993	-2.717894	-0.699963
H	-0.578314	-2.489773	-0.344708
H	-1.298589	-3.378109	-1.414197
O	-0.790037	0.992807	3.896297
H	-1.125431	1.436665	3.092997
H	0.177948	1.040351	3.843102
O	1.377697	-2.010824	2.834137
H	1.733593	-1.150396	3.101896
H	0.460445	-2.006967	3.161469
O	-1.608971	1.946715	1.444382
H	-1.594391	2.889378	1.157299
H	-2.418303	1.514565	1.087381
O	1.030940	1.931609	-2.180636
H	1.937746	1.532016	-2.168705
H	0.488934	1.451681	-2.846752
O	2.617419	1.837938	1.126828
H	2.510334	2.775440	0.935759
H	1.783733	1.429921	0.775580
O	-0.520757	0.309563	-3.639126
H	-0.948447	0.544487	-4.464801
H	-1.255050	0.025566	-3.008894
O	3.418890	0.840355	-1.727441
H	3.511577	1.076933	-0.796963
H	3.301717	-0.129136	-1.739887
O	2.749848	-1.850698	-1.663574
H	2.107064	-1.909069	-0.904508
H	3.387620	-2.556544	-1.541327
O	1.143231	4.128799	-0.677734
H	1.505992	4.860544	-1.179451
H	1.048800	3.386624	-1.319608

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	H3	0.958080
O1	H2	0.987564
H4	O15	0.975826
H5	O13	0.993744
H6	O17	1.001407
O7	H8	0.958851
O7	H11	1.010113
O9	H12	0.970551
O9	H10	0.970050
O13	H14	0.984081
O15	H16	0.974879
O17	H18	0.959036
O19	H21	0.984528
O19	H20	0.958343
O22	H24	0.969430
O22	H23	0.985539
O25	H26	0.980998
O25	H27	0.958488
O28	H30	0.985243
O28	H29	0.993567
O31	H32	0.980256
O31	H33	0.986429
O34	H36	0.970611
O34	H35	0.977134
O37	H38	0.968862
O37	H39	0.973916
O40	H41	0.985516
O40	H42	0.984491
O43	H45	0.983774
O43	H44	0.991017
O46	H47	0.962748
O46	H48	0.992414
O49	H50	0.959087
O49	H51	1.008480
O52	H53	0.964546
O52	H54	0.976625
O55	H56	0.996373
O55	H57	0.959123
O58	H59	0.958523
O58	H60	0.985770

Total SCF energy

	Value	Units
Total Energy	-1525.72665084	Eh
Nuclear Repulsion	2382.30442645	Eh
Electronic Energy	-3908.03107729	Eh
One Electron Energy	-6859.59571726	Eh
Two Electron Energy	2951.56463998	Eh
Potential Energy	-3042.05776786	Eh
Kinetic Energy	1516.33111702	Eh
Virial Ratio	2.00619623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17572	-0.00358	0.17214
y	2.43236	-0.08100	2.35136
z	0.67356	0.06153	0.73509
μ [Debye]			6.27720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72665084	Eh
Dispersion correction	-0.02892933	Eh
Final Single Point Energy	-1525.555664	Eh
Nuclear Repulsion	2382.30442645	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF88_orca
O	-0.763501	-4.150153	-2.851164
H	-0.150110	-3.481242	-3.240490
H	-1.447119	-4.287311	-3.508133
H	-2.584165	-2.374777	0.706234
H	-0.392502	1.209558	0.628132
H	-1.159845	-0.561589	3.728767
O	-3.528641	0.435927	0.372201
H	-4.473215	0.598761	0.401195
O	0.865128	-2.228185	-3.791506
H	0.421363	-1.365677	-3.808698
H	-3.381597	-0.467408	0.799402
H	1.590496	-2.128197	-3.154326
O	0.390255	0.801290	0.171938
H	0.452637	1.176321	-0.735813
O	-3.058243	-1.877820	1.399580
H	-2.447591	-1.811744	2.156707
O	-1.299242	-1.540643	3.571724
H	-1.653687	-1.897176	4.388534
O	2.058683	0.778378	3.533158
H	2.711476	0.956152	4.211799
H	2.365733	1.234407	2.716217
O	-2.344721	-0.551946	-2.062333
H	-2.024220	-1.362783	-1.602626
H	-2.777478	-0.032322	-1.367732
O	-1.250484	4.463259	0.596633
H	-0.402973	4.404247	0.107013
H	-1.092564	5.070024	1.321433
O	0.941679	-1.808031	0.227643
H	1.167184	-1.987579	1.178350
H	0.679551	-0.858528	0.212208
O	-1.462887	-2.717771	-0.699764
H	-0.577655	-2.490139	-0.345163
H	-1.299597	-3.378033	-1.414355
O	-0.790403	0.992463	3.896380
H	-1.125221	1.436374	3.092919
H	0.177641	1.040094	3.843954
O	1.378113	-2.010861	2.833947
H	1.734387	-1.151148	3.102858
H	0.461310	-2.007349	3.162293
O	-1.608720	1.947177	1.444177
H	-1.593983	2.889796	1.156841
H	-2.418769	1.515229	1.088391
O	1.031526	1.932378	-2.180623
H	1.937595	1.530938	-2.167881
H	0.488456	1.452475	-2.846004
O	2.618287	1.838136	1.126462
H	2.511281	2.775874	0.935665
H	1.784239	1.430243	0.776248
O	-0.520584	0.309942	-3.639455
H	-0.948599	0.545180	-4.464816
H	-1.254331	0.026030	-3.008720
O	3.419421	0.841293	-1.726858
H	3.512460	1.076803	-0.796091
H	3.301649	-0.127962	-1.740591
O	2.751098	-1.849867	-1.662526
H	2.104876	-1.911715	-0.906818
H	3.388243	-2.556010	-1.540760
O	1.142916	4.129681	-0.677646
H	1.504788	4.861792	-1.179860
H	1.048789	3.387397	-1.319497

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	H3	0.957995
O1	H2	0.987555
H4	O15	0.975933
H5	O13	0.993732
H6	O17	1.001320
O7	H8	0.958945
O7	H11	1.010018
O9	H12	0.970647
O9	H10	0.970125
O13	H14	0.984150
O15	H16	0.974938
O17	H18	0.959128
O19	H21	0.984700
O19	H20	0.958278
O22	H24	0.969411
O22	H23	0.985651
O25	H26	0.980553
O25	H27	0.958351
O28	H30	0.985142
O28	H29	0.993445
O31	H32	0.980405
O31	H33	0.986534
O34	H36	0.970632
O34	H35	0.977092
O37	H38	0.968685
O37	H39	0.973833
O40	H41	0.985550
O40	H42	0.984552
O43	H45	0.983852
O43	H44	0.991099
O46	H47	0.962916
O46	H48	0.992302
O49	H50	0.959038
O49	H51	1.008374
O52	H53	0.964598
O52	H54	0.976480
O55	H56	0.996254
O55	H57	0.958863
O58	H59	0.958727
O58	H60	0.985808

Total SCF energy

	Value	Units
Total Energy	-1525.72658797	Eh
Nuclear Repulsion	2382.09414991	Eh
Electronic Energy	-3907.82073788	Eh
One Electron Energy	-6859.17954714	Eh
Two Electron Energy	2951.35880926	Eh
Potential Energy	-3042.05703007	Eh
Kinetic Energy	1516.33044209	Eh
Virial Ratio	2.00619663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16611	-0.00050	0.16561
y	2.42193	-0.07915	2.34278
z	0.66827	0.06330	0.73156
μ [Debye]			6.25264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72658797	Eh
Dispersion correction	-0.02892222	Eh
Final Single Point Energy	-1525.5556572	Eh
Nuclear Repulsion	2382.09414991	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF88_orca
O	-0.764232	-4.150490	-2.851189
H	-0.150346	-3.481999	-3.240405
H	-1.448111	-4.286796	-3.508020
H	-2.584551	-2.374788	0.706268
H	-0.392426	1.209008	0.628345
H	-1.160305	-0.561862	3.728545
O	-3.529284	0.435463	0.371952
H	-4.473888	0.597971	0.402576
O	0.864648	-2.228761	-3.791644
H	0.421464	-1.365949	-3.809236
H	-3.380439	-0.466105	0.802149
H	1.590584	-2.128661	-3.155124
O	0.390383	0.801050	0.171976
H	0.452729	1.176946	-0.735422
O	-3.059028	-1.878193	1.399644
H	-2.448633	-1.812492	2.157075
O	-1.299416	-1.541073	3.572215
H	-1.653882	-1.897241	4.389206
O	2.059058	0.777350	3.533374
H	2.711613	0.955355	4.212133
H	2.365018	1.235205	2.716998
O	-2.344550	-0.551433	-2.062691
H	-2.023663	-1.362078	-1.602900
H	-2.777121	-0.031715	-1.368110
O	-1.251034	4.463505	0.595588
H	-0.403525	4.404495	0.106305
H	-1.093492	5.070522	1.320195
O	0.941911	-1.808450	0.227497
H	1.167104	-1.988160	1.178222
H	0.679796	-0.858982	0.212009
O	-1.463080	-2.717524	-0.699905
H	-0.578058	-2.490119	-0.344507
H	-1.299437	-3.378373	-1.413873
O	-0.790464	0.992020	3.896276
H	-1.125223	1.435988	3.092825
H	0.177592	1.039665	3.843897
O	1.378337	-2.011402	2.833872
H	1.734602	-1.151692	3.102527
H	0.461582	-2.007733	3.162217
O	-1.608918	1.947500	1.443772
H	-1.594075	2.890056	1.156208
H	-2.419010	1.515425	1.088163
O	1.031817	1.932418	-2.180482
H	1.938432	1.532070	-2.167770
H	0.489358	1.452399	-2.846270
O	2.618703	1.837979	1.126720
H	2.512141	2.775761	0.935588
H	1.785044	1.430128	0.775744
O	-0.520526	0.310200	-3.639655
H	-0.948159	0.545896	-4.465056
H	-1.254486	0.026393	-3.009221
O	3.419406	0.841068	-1.726998
H	3.512879	1.077090	-0.796371
H	3.301650	-0.128115	-1.740206
O	2.750635	-1.850579	-1.663101
H	2.107517	-1.909302	-0.904630
H	3.388645	-2.555708	-1.540751
O	1.142513	4.130307	-0.677858
H	1.503999	4.862449	-1.180451
H	1.048815	3.387739	-1.319479

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	H3	0.957965
O1	H2	0.987535
H4	O15	0.975964
H5	O13	0.993726
H6	O17	1.001322
O7	H8	0.958970
O7	H11	1.009975
O9	H12	0.970650
O9	H10	0.970137
O13	H14	0.984152
O15	H16	0.974987
O17	H18	0.959154
O19	H21	0.984740
O19	H20	0.958242
O22	H24	0.969364
O22	H23	0.985658
O25	H26	0.980383
O25	H27	0.958303
O28	H30	0.985106
O28	H29	0.993421
O31	H32	0.980451
O31	H33	0.986535
O34	H36	0.970642
O34	H35	0.977090
O37	H38	0.968608
O37	H39	0.973788
O40	H41	0.985558
O40	H42	0.984579
O43	H45	0.983846
O43	H44	0.991156
O46	H47	0.962976
O46	H48	0.992227
O49	H50	0.959015
O49	H51	1.008311
O52	H53	0.964630
O52	H54	0.976400
O55	H56	0.996156
O55	H57	0.958766
O58	H59	0.958803
O58	H60	0.985832

Total SCF energy

	Value	Units
Total Energy	-1525.72655618	Eh
Nuclear Repulsion	2381.93603126	Eh
Electronic Energy	-3907.66258744	Eh
One Electron Energy	-6858.86305409	Eh
Two Electron Energy	2951.20046665	Eh
Potential Energy	-3042.05674303	Eh
Kinetic Energy	1516.33018685	Eh
Virial Ratio	2.00619678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17311	-0.00107	0.17204
y	2.43115	-0.08114	2.35000
z	0.67476	0.06227	0.73703
μ [Debye]			6.27537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72655618	Eh
Dispersion correction	-0.02891742	Eh
Final Single Point Energy	-1525.55566135	Eh
Nuclear Repulsion	2381.93603126	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF88_orca
O	-0.764232	-4.150490	-2.851189
H	-0.150346	-3.481999	-3.240405
H	-1.448111	-4.286796	-3.508020
H	-2.584551	-2.374788	0.706268
H	-0.392426	1.209008	0.628345
H	-1.160305	-0.561862	3.728545
O	-3.529284	0.435463	0.371952
H	-4.473888	0.597971	0.402576
O	0.864648	-2.228761	-3.791644
H	0.421464	-1.365949	-3.809236
H	-3.380439	-0.466105	0.802149
H	1.590584	-2.128661	-3.155124
O	0.390383	0.801050	0.171976
H	0.452729	1.176946	-0.735422
O	-3.059028	-1.878193	1.399644
H	-2.448633	-1.812492	2.157075
O	-1.299416	-1.541073	3.572215
H	-1.653882	-1.897241	4.389206
O	2.059058	0.777350	3.533374
H	2.711613	0.955355	4.212133
H	2.365018	1.235205	2.716998
O	-2.344550	-0.551433	-2.062691
H	-2.023663	-1.362078	-1.602900
H	-2.777121	-0.031715	-1.368110
O	-1.251034	4.463505	0.595588
H	-0.403525	4.404495	0.106305
H	-1.093492	5.070522	1.320195
O	0.941911	-1.808450	0.227497
H	1.167104	-1.988160	1.178222
H	0.679796	-0.858982	0.212009
O	-1.463080	-2.717524	-0.699905
H	-0.578058	-2.490119	-0.344507
H	-1.299437	-3.378373	-1.413873
O	-0.790464	0.992020	3.896276
H	-1.125223	1.435988	3.092825
H	0.177592	1.039665	3.843897
O	1.378337	-2.011402	2.833872
H	1.734602	-1.151692	3.102527
H	0.461582	-2.007733	3.162217
O	-1.608918	1.947500	1.443772
H	-1.594075	2.890056	1.156208
H	-2.419010	1.515425	1.088163
O	1.031817	1.932418	-2.180482
H	1.938432	1.532070	-2.167770
H	0.489358	1.452399	-2.846270
O	2.618703	1.837979	1.126720
H	2.512141	2.775761	0.935588
H	1.785044	1.430128	0.775744
O	-0.520526	0.310200	-3.639655
H	-0.948159	0.545896	-4.465056
H	-1.254486	0.026393	-3.009221
O	3.419406	0.841068	-1.726998
H	3.512879	1.077090	-0.796371
H	3.301650	-0.128115	-1.740206
O	2.750635	-1.850579	-1.663101
H	2.107517	-1.909302	-0.904630
H	3.388645	-2.555708	-1.540751
O	1.142513	4.130307	-0.677858
H	1.503999	4.862449	-1.180451
H	1.048815	3.387739	-1.319479

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	H3	0.957965
O1	H2	0.987535
H4	O15	0.975964
H5	O13	0.993726
H6	O17	1.001322
O7	H8	0.958970
O7	H11	1.009975
O9	H12	0.970650
O9	H10	0.970137
O13	H14	0.984152
O15	H16	0.974987
O17	H18	0.959154
O19	H21	0.984740
O19	H20	0.958242
O22	H24	0.969364
O22	H23	0.985658
O25	H26	0.980383
O25	H27	0.958303
O28	H30	0.985106
O28	H29	0.993421
O31	H32	0.980451
O31	H33	0.986535
O34	H36	0.970642
O34	H35	0.977090
O37	H38	0.968608
O37	H39	0.973788
O40	H41	0.985558
O40	H42	0.984579
O43	H45	0.983846
O43	H44	0.991156
O46	H47	0.962976
O46	H48	0.992227
O49	H50	0.959015
O49	H51	1.008311
O52	H53	0.964630
O52	H54	0.976400
O55	H56	0.996156
O55	H57	0.958766
O58	H59	0.958803
O58	H60	0.985832

Total SCF energy

	Value	Units
Total Energy	-1525.72655646	Eh
Nuclear Repulsion	2381.93603126	Eh
Electronic Energy	-3907.66258772	Eh
One Electron Energy	-6858.86303605	Eh
Two Electron Energy	2951.20044832	Eh
Potential Energy	-3042.05675848	Eh
Kinetic Energy	1516.33020201	Eh
Virial Ratio	2.00619677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17311	-0.00111	0.17200
y	2.43115	-0.08121	2.34994
z	0.67476	0.06224	0.73700
μ [Debye]			6.27519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72655646	Eh
Dispersion correction	-0.02891742	Eh
Final Single Point Energy	-1525.55566163	Eh
Nuclear Repulsion	2381.93603126	Eh

Report data

This HTML file

Title:	/20H2O/gas CONF88_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497069
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
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