/15H2O/15-agua/water CONF83

Title:	/15H2O/15-agua/water CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496845
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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 )

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF83_orca
O	2.375458	1.508269	-1.723491
H	-1.057456	-0.996621	-0.557564
H	-1.504124	2.754425	2.812090
O	-0.467208	-1.924240	2.856786
H	-1.159378	-1.221457	2.767454
O	-1.020986	-2.593112	-1.070877
H	-1.346632	-3.055185	-0.269097
H	-0.405489	-2.115027	3.798129
H	-0.047370	-2.681271	-1.028433
O	-0.955916	-0.072531	-0.205179
H	-0.087995	-0.085434	0.216832
O	-2.081462	2.399373	3.510154
H	-1.483782	2.222205	4.243024
O	-0.355132	2.806317	1.293153
H	-0.747813	1.955667	1.069370
H	-0.531549	3.349933	0.488842
O	1.733337	-2.503621	-0.795200
H	2.249426	-3.315401	-0.821794
H	2.041601	-1.961734	-1.568499
O	-0.301212	1.603695	-2.306189
H	-0.612723	1.038342	-1.567045
H	0.671673	1.634045	-2.170902
O	-1.850853	-3.758065	1.297308
H	-2.753778	-3.443149	1.394882
H	-1.333120	-3.186446	1.899985
O	1.896054	-1.065077	1.587799
H	1.872313	-1.575087	0.754487
H	1.077162	-1.316630	2.055934
O	-0.842869	4.037255	-1.075062
H	-0.680968	3.220211	-1.592301
H	-1.798246	4.151618	-1.102224
O	-2.370580	-0.131203	2.307702
H	-2.273924	0.740059	2.742205
H	-2.028407	-0.005640	1.405742
O	2.438618	-1.006483	-2.875263
H	1.572641	-0.963650	-3.327761
H	2.535667	-0.119301	-2.477251
O	-0.156595	-0.754509	-3.908985
H	-0.592606	-1.385700	-3.327086
H	-0.282032	0.102129	-3.460245
O	2.216784	1.561750	0.919286
H	2.056989	0.628910	1.184909
H	2.925115	2.246473	-2.003872
H	1.377260	2.024722	1.088145
H	2.352679	1.539752	-0.729675

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	H45	0.994575
O1	H43	0.962123
H2	O10	0.994197
H3	O12	0.972972
O4	H8	0.962463
O4	H5	0.990446
O6	H7	0.981024
O6	H9	0.978520
O10	H11	0.965167
O12	H13	0.962137
O14	H15	0.963267
O14	H16	0.986690
O17	H18	0.962311
O17	H19	0.993307
O20	H22	0.982715
O20	H21	0.981324
O23	H25	0.978783
O23	H24	0.961232
O26	H27	0.977283
O26	H28	0.976224
O29	H30	0.980464
O29	H31	0.962581
O32	H34	0.972821
O32	H33	0.978383
O35	H37	0.977202
O35	H36	0.978011
O38	H40	0.975157
O38	H39	0.962868
O41	H42	0.982996
O41	H44	0.973477

Solvation input


CPCM Dielectric	-0.11744880Eh
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	-1144.33745778	Eh
Nuclear Repulsion	1439.16391451	Eh
Electronic Energy	-2583.50137229	Eh
One Electron Energy	-4445.59064284	Eh
Two Electron Energy	1862.08927055	Eh
Potential Energy	-2281.39780911	Eh
Kinetic Energy	1137.06035133	Eh
Virial Ratio	2.00639993

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42429	-0.08934	-0.51363
y	-0.02903	0.14517	0.11614
z	1.90977	0.19910	2.10887
μ [Debye]			5.52491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33745778	Eh
Dispersion correction	-0.02052693	Eh
Final Single Point Energy	-1144.21727019	Eh
CPCM Dielectric	-0.1174488	Eh
Nuclear Repulsion	1439.16391451	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF83_orca
O	2.373391	1.506351	-1.721882
H	-1.057156	-0.998377	-0.556754
H	-1.503824	2.756271	2.813820
O	-0.467592	-1.921944	2.857081
H	-1.162453	-1.222193	2.768204
O	-1.018489	-2.594345	-1.071805
H	-1.343923	-3.054868	-0.268751
H	-0.406820	-2.114268	3.798185
H	-0.044879	-2.681300	-1.028898
O	-0.957642	-0.073122	-0.207273
H	-0.089920	-0.082920	0.214648
O	-2.082235	2.399079	3.509769
H	-1.485676	2.221369	4.243393
O	-0.352567	2.808579	1.294002
H	-0.748521	1.958804	1.073173
H	-0.529029	3.350752	0.488844
O	1.735202	-2.503487	-0.795464
H	2.249451	-3.316401	-0.822396
H	2.042387	-1.963104	-1.570383
O	-0.302565	1.603779	-2.306073
H	-0.614395	1.038091	-1.567304
H	0.670160	1.633176	-2.169900
O	-1.843607	-3.755756	1.297539
H	-2.749471	-3.445636	1.393162
H	-1.330827	-3.179899	1.899942
O	1.892949	-1.065795	1.585005
H	1.870986	-1.577594	0.752897
H	1.074117	-1.316367	2.052656
O	-0.841224	4.037786	-1.075289
H	-0.681540	3.219876	-1.591736
H	-1.796401	4.153207	-1.100184
O	-2.370901	-0.130503	2.306033
H	-2.273912	0.740146	2.740873
H	-2.027806	-0.005188	1.404364
O	2.438360	-1.006986	-2.875823
H	1.571745	-0.964159	-3.327253
H	2.534586	-0.120466	-2.476111
O	-0.157427	-0.755263	-3.908020
H	-0.592791	-1.386112	-3.325303
H	-0.282813	0.101480	-3.459394
O	2.217118	1.561310	0.920383
H	2.054725	0.627644	1.183529
H	2.924030	2.243909	-2.002595
H	1.378378	2.025525	1.089133
H	2.351499	1.537519	-0.727819

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	H45	0.994792
O1	H43	0.962286
H2	O10	0.994051
H3	O12	0.972877
O4	H8	0.962475
O4	H5	0.990143
O6	H7	0.981267
O6	H9	0.978427
O10	H11	0.964912
O12	H13	0.962116
O14	H15	0.963152
O14	H16	0.986595
O17	H18	0.962292
O17	H19	0.993416
O20	H22	0.982650
O20	H21	0.981336
O23	H25	0.978491
O23	H24	0.962241
O26	H27	0.977151
O26	H28	0.975689
O29	H30	0.980405
O29	H31	0.962447
O32	H34	0.972844
O32	H33	0.978020
O35	H37	0.977214
O35	H36	0.978082
O38	H40	0.975190
O38	H39	0.962845
O41	H42	0.983539
O41	H44	0.973374

Solvation input


CPCM Dielectric	-0.11762860Eh
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	-1144.33743950	Eh
Nuclear Repulsion	1439.41357941	Eh
Electronic Energy	-2583.75101891	Eh
One Electron Energy	-4446.08725887	Eh
Two Electron Energy	1862.33623997	Eh
Potential Energy	-2281.40079308	Eh
Kinetic Energy	1137.06335358	Eh
Virial Ratio	2.00639726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43752	-0.08981	-0.52733
y	-0.03367	0.14453	0.11086
z	1.91915	0.20205	2.12120
μ [Debye]			5.56291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3374395	Eh
Dispersion correction	-0.02053463	Eh
Final Single Point Energy	-1144.21719858	Eh
CPCM Dielectric	-0.1176286	Eh
Nuclear Repulsion	1439.41357941	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF83_orca
O	2.368205	1.499869	-1.717926
H	-1.056855	-0.999224	-0.562168
H	-1.508671	2.759431	2.817146
O	-0.471429	-1.919909	2.857568
H	-1.161157	-1.216047	2.766387
O	-1.012964	-2.596606	-1.072752
H	-1.335093	-3.056896	-0.267533
H	-0.412758	-2.109760	3.799321
H	-0.039218	-2.682300	-1.032916
O	-0.962111	-0.074552	-0.210354
H	-0.094492	-0.081169	0.210812
O	-2.085891	2.399087	3.512090
H	-1.487836	2.220362	4.244163
O	-0.348121	2.815160	1.298601
H	-0.743131	1.964882	1.079206
H	-0.523701	3.355224	0.492033
O	1.738285	-2.506055	-0.797061
H	2.253205	-3.318444	-0.824605
H	2.045984	-1.963150	-1.570407
O	-0.306922	1.603972	-2.304816
H	-0.619028	1.038061	-1.566192
H	0.665743	1.630597	-2.167861
O	-1.830354	-3.750151	1.296590
H	-2.736770	-3.437540	1.392870
H	-1.316465	-3.173417	1.897037
O	1.885101	-1.068618	1.577273
H	1.863811	-1.579538	0.744712
H	1.067759	-1.319069	2.045809
O	-0.838058	4.039128	-1.073451
H	-0.677241	3.221902	-1.590618
H	-1.793046	4.153869	-1.098585
O	-2.371402	-0.129021	2.302482
H	-2.275871	0.741477	2.736594
H	-2.029090	-0.004495	1.400301
O	2.436989	-1.009810	-2.875880
H	1.569982	-0.967029	-3.326878
H	2.532609	-0.123006	-2.476466
O	-0.159082	-0.757406	-3.904617
H	-0.594510	-1.387848	-3.321503
H	-0.285434	0.099322	-3.456084
O	2.215701	1.559425	0.922222
H	2.053114	0.624997	1.186515
H	2.919213	2.237216	-1.999297
H	1.377441	2.023922	1.091814
H	2.346440	1.531804	-0.723372

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	H45	0.995305
O1	H43	0.962528
H2	O10	0.993865
H3	O12	0.972614
O4	H8	0.962489
O4	H5	0.989677
O6	H7	0.981841
O6	H9	0.978321
O10	H11	0.964462
O12	H13	0.962052
O14	H15	0.962881
O14	H16	0.986433
O17	H18	0.962225
O17	H19	0.993725
O20	H22	0.982620
O20	H21	0.981443
O23	H25	0.978387
O23	H24	0.963631
O26	H27	0.977062
O26	H28	0.974833
O29	H30	0.980399
O29	H31	0.962185
O32	H34	0.972941
O32	H33	0.977418
O35	H37	0.977290
O35	H36	0.978228
O38	H40	0.975259
O38	H39	0.962848
O41	H42	0.984602
O41	H44	0.973241

Solvation input


CPCM Dielectric	-0.11769281Eh
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	-1144.33763279	Eh
Nuclear Repulsion	1439.99392422	Eh
Electronic Energy	-2584.33155701	Eh
One Electron Energy	-4447.23014881	Eh
Two Electron Energy	1862.89859180	Eh
Potential Energy	-2281.40892158	Eh
Kinetic Energy	1137.07128879	Eh
Virial Ratio	2.00639040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42530	-0.08845	-0.51376
y	-0.02072	0.14481	0.12408
z	1.91468	0.20775	2.12243
μ [Debye]			5.55955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33763279	Eh
Dispersion correction	-0.02055566	Eh
Final Single Point Energy	-1144.21726798	Eh
CPCM Dielectric	-0.11769281	Eh
Nuclear Repulsion	1439.99392422	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF83_orca
O	2.365267	1.496068	-1.715458
H	-1.058749	-1.000311	-0.563798
H	-1.509761	2.760182	2.819669
O	-0.473090	-1.915909	2.857709
H	-1.166898	-1.215769	2.767070
O	-1.008547	-2.597401	-1.074454
H	-1.332081	-3.056885	-0.269048
H	-0.413841	-2.107062	3.799183
H	-0.034837	-2.682994	-1.032253
O	-0.963535	-0.075234	-0.212945
H	-0.096381	-0.082375	0.209325
O	-2.088710	2.400830	3.513455
H	-1.491946	2.221486	4.246473
O	-0.344786	2.818370	1.301446
H	-0.741280	1.968532	1.083082
H	-0.521768	3.358579	0.495257
O	1.741789	-2.507678	-0.798419
H	2.256329	-3.320344	-0.824946
H	2.047656	-1.966608	-1.574000
O	-0.309261	1.603778	-2.304754
H	-0.622287	1.037459	-1.566683
H	0.663255	1.630113	-2.166186
O	-1.821307	-3.746304	1.294471
H	-2.727749	-3.435352	1.391557
H	-1.308494	-3.170427	1.897573
O	1.881923	-1.069644	1.572717
H	1.860318	-1.580805	0.739984
H	1.064720	-1.319090	2.042299
O	-0.835023	4.039596	-1.072297
H	-0.677026	3.221314	-1.588728
H	-1.789777	4.156968	-1.096792
O	-2.372877	-0.126357	2.298679
H	-2.275972	0.743252	2.734325
H	-2.028455	-0.001855	1.397236
O	2.436242	-1.011086	-2.876477
H	1.568926	-0.968154	-3.326972
H	2.530977	-0.124930	-2.475163
O	-0.160531	-0.759242	-3.902641
H	-0.595844	-1.389345	-3.318994
H	-0.286778	0.097692	-3.454470
O	2.215444	1.557070	0.923671
H	2.050462	0.622430	1.185544
H	2.915766	2.233309	-1.997772
H	1.378011	2.023189	1.093461
H	2.343541	1.529623	-0.720737

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	H45	0.995524
O1	H43	0.962432
H2	O10	0.993947
H3	O12	0.972448
O4	H8	0.962509
O4	H5	0.989839
O6	H7	0.982079
O6	H9	0.978375
O10	H11	0.964530
O12	H13	0.962085
O14	H15	0.962868
O14	H16	0.986453
O17	H18	0.962227
O17	H19	0.993900
O20	H22	0.982691
O20	H21	0.981556
O23	H25	0.978950
O23	H24	0.963200
O26	H27	0.977342
O26	H28	0.974962
O29	H30	0.980433
O29	H31	0.962253
O32	H34	0.972999
O32	H33	0.977445
O35	H37	0.977395
O35	H36	0.978277
O38	H40	0.975260
O38	H39	0.962897
O41	H42	0.984555
O41	H44	0.973339

Solvation input


CPCM Dielectric	-0.11781247Eh
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	-1144.33771981	Eh
Nuclear Repulsion	1440.31621430	Eh
Electronic Energy	-2584.65393411	Eh
One Electron Energy	-4447.87654325	Eh
Two Electron Energy	1863.22260914	Eh
Potential Energy	-2281.40651072	Eh
Kinetic Energy	1137.06879091	Eh
Virial Ratio	2.00639269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43779	-0.08795	-0.52574
y	-0.02655	0.14321	0.11666
z	1.92782	0.21533	2.14315
μ [Debye]			5.61680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33771981	Eh
Dispersion correction	-0.02056499	Eh
Final Single Point Energy	-1144.21727614	Eh
CPCM Dielectric	-0.11781247	Eh
Nuclear Repulsion	1440.3162143	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF83_orca
O	2.365267	1.496068	-1.715458
H	-1.058749	-1.000311	-0.563798
H	-1.509761	2.760182	2.819669
O	-0.473090	-1.915909	2.857709
H	-1.166898	-1.215769	2.767070
O	-1.008547	-2.597401	-1.074454
H	-1.332081	-3.056885	-0.269048
H	-0.413841	-2.107062	3.799183
H	-0.034837	-2.682994	-1.032253
O	-0.963535	-0.075234	-0.212945
H	-0.096381	-0.082375	0.209325
O	-2.088710	2.400830	3.513455
H	-1.491946	2.221486	4.246473
O	-0.344786	2.818370	1.301446
H	-0.741280	1.968532	1.083082
H	-0.521768	3.358579	0.495257
O	1.741789	-2.507678	-0.798419
H	2.256329	-3.320344	-0.824946
H	2.047656	-1.966608	-1.574000
O	-0.309261	1.603778	-2.304754
H	-0.622287	1.037459	-1.566683
H	0.663255	1.630113	-2.166186
O	-1.821307	-3.746304	1.294471
H	-2.727749	-3.435352	1.391557
H	-1.308494	-3.170427	1.897573
O	1.881923	-1.069644	1.572717
H	1.860318	-1.580805	0.739984
H	1.064720	-1.319090	2.042299
O	-0.835023	4.039596	-1.072297
H	-0.677026	3.221314	-1.588728
H	-1.789777	4.156968	-1.096792
O	-2.372877	-0.126357	2.298679
H	-2.275972	0.743252	2.734325
H	-2.028455	-0.001855	1.397236
O	2.436242	-1.011086	-2.876477
H	1.568926	-0.968154	-3.326972
H	2.530977	-0.124930	-2.475163
O	-0.160531	-0.759242	-3.902641
H	-0.595844	-1.389345	-3.318994
H	-0.286778	0.097692	-3.454470
O	2.215444	1.557070	0.923671
H	2.050462	0.622430	1.185544
H	2.915766	2.233309	-1.997772
H	1.378011	2.023189	1.093461
H	2.343541	1.529623	-0.720737

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	H45	0.995524
O1	H43	0.962432
H2	O10	0.993947
H3	O12	0.972448
O4	H8	0.962509
O4	H5	0.989839
O6	H7	0.982079
O6	H9	0.978375
O10	H11	0.964530
O12	H13	0.962085
O14	H15	0.962868
O14	H16	0.986453
O17	H18	0.962227
O17	H19	0.993900
O20	H22	0.982691
O20	H21	0.981556
O23	H25	0.978950
O23	H24	0.963200
O26	H27	0.977342
O26	H28	0.974962
O29	H30	0.980433
O29	H31	0.962253
O32	H34	0.972999
O32	H33	0.977445
O35	H37	0.977395
O35	H36	0.978277
O38	H40	0.975260
O38	H39	0.962897
O41	H42	0.984555
O41	H44	0.973339

Solvation input


CPCM Dielectric	-0.11781355Eh
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	-1144.33773283	Eh
Nuclear Repulsion	1440.31621430	Eh
Electronic Energy	-2584.65394713	Eh
One Electron Energy	-4447.87752800	Eh
Two Electron Energy	1863.22358087	Eh
Potential Energy	-2281.40747792	Eh
Kinetic Energy	1137.06974508	Eh
Virial Ratio	2.00639186

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43779	-0.08801	-0.52579
y	-0.02655	0.14312	0.11658
z	1.92782	0.21562	2.14344
μ [Debye]			5.61755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33773283	Eh
Dispersion correction	-0.02056499	Eh
Final Single Point Energy	-1144.21728916	Eh
CPCM Dielectric	-0.11781355	Eh
Nuclear Repulsion	1440.3162143	Eh

Report data

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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

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