/15H2O/14H2O/water CONF243

Title:	/15H2O/14H2O/water CONF243_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496925
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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]

42
/15H2O/14H2O/water CONF243_orca
O	1.618189	0.231739	-1.994972
H	-1.177738	-4.133828	-0.701485
H	0.356920	-2.746256	-1.338710
O	-0.824425	1.407570	-2.583366
H	-1.405504	0.643427	-2.413967
O	3.427133	1.691771	-0.487786
H	2.865807	1.209492	-1.126687
H	0.071703	1.044262	-2.447448
H	3.354743	1.156442	0.323308
O	-1.665114	-4.668199	-0.035657
H	-2.408344	-5.039709	-0.521068
O	-0.326304	-3.148846	-1.890344
H	-0.980185	-2.433791	-2.011319
O	1.128591	2.168546	2.693001
H	1.368588	2.781209	1.972244
H	0.203232	1.933768	2.490744
O	-2.682707	-2.942520	1.795398
H	-2.329245	-3.595218	1.146943
H	-2.207260	-3.126937	2.612967
O	2.672883	0.158561	1.772998
H	3.237690	-0.169884	2.478672
H	2.094864	0.848421	2.182235
O	-0.968742	3.081550	-0.421537
H	-0.941083	2.475751	-1.196639
H	-0.037679	3.310205	-0.244399
O	1.096515	-1.362120	0.097473
H	1.670328	-0.927910	0.760068
H	0.173455	-1.158330	0.366856
O	-1.455948	1.633505	1.746826
H	-2.221395	1.996873	2.204336
H	-1.336554	2.189861	0.929525
O	-1.501397	-0.824696	0.648519
H	-1.597205	0.031310	1.120945
H	-1.962961	-1.530482	1.161145
O	1.688860	3.579246	0.334408
H	2.357149	2.943676	-0.021835
H	2.106353	4.446051	0.314478
O	-2.125128	-0.980237	-1.916502
H	-3.063090	-1.162433	-2.032615
H	1.973253	-0.326698	-2.694332
H	-1.988465	-0.882542	-0.940124
H	1.392209	-0.386984	-1.253241

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	H42	0.991993
O1	H40	0.962822
H2	O10	0.983064
H3	O12	0.966009
O4	H5	0.974815
O4	H8	0.976479
O6	H9	0.974521
O6	H7	0.977688
O10	H11	0.962307
O12	H13	0.976473
O14	H15	0.975933
O14	H16	0.975868
O17	H19	0.963576
O17	H18	0.985619
O20	H21	0.961696
O20	H22	0.988680
O23	H25	0.974956
O23	H24	0.984145
O26	H28	0.982923
O26	H27	0.978178
O29	H31	0.995875
O29	H30	0.962944
O32	H33	0.982401
O32	H34	0.986894
O35	H37	0.962314
O35	H36	0.988670
O38	H41	0.990725
O38	H39	0.962523

Solvation input


CPCM Dielectric	-0.09106542Eh
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	-1068.05085595	Eh
Nuclear Repulsion	1275.23382965	Eh
Electronic Energy	-2343.28468561	Eh
One Electron Energy	-4016.09232915	Eh
Two Electron Energy	1672.80764355	Eh
Potential Energy	-2129.34100438	Eh
Kinetic Energy	1061.29014842	Eh
Virial Ratio	2.00637027

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49544	-0.08537	-0.58081
y	-0.55102	-0.19191	-0.74293
z	1.33484	0.16922	1.50406
μ [Debye]			4.51231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05085595	Eh
Dispersion correction	-0.01824912	Eh
Final Single Point Energy	-1067.93450032	Eh
CPCM Dielectric	-0.09106542	Eh
Nuclear Repulsion	1275.23382965	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF243_orca
O	1.618842	0.233527	-1.994055
H	-1.180149	-4.135460	-0.702450
H	0.354827	-2.749816	-1.344506
O	-0.823986	1.407014	-2.581579
H	-1.404134	0.642162	-2.413453
O	3.426799	1.693725	-0.485559
H	2.867659	1.208318	-1.124407
H	0.071798	1.042193	-2.443776
H	3.356415	1.156872	0.324536
O	-1.665739	-4.670540	-0.036002
H	-2.412155	-5.038215	-0.518797
O	-0.332562	-3.151605	-1.891432
H	-0.982037	-2.432692	-2.012636
O	1.130101	2.168863	2.690393
H	1.367320	2.783394	1.970291
H	0.203934	1.935863	2.489741
O	-2.679704	-2.942019	1.795469
H	-2.329941	-3.596616	1.146693
H	-2.205376	-3.129951	2.611308
O	2.672995	0.159474	1.774228
H	3.233910	-0.170123	2.482810
H	2.094230	0.850411	2.180644
O	-0.968271	3.079579	-0.419750
H	-0.940367	2.474501	-1.195123
H	-0.037436	3.311905	-0.245410
O	1.098268	-1.358930	0.097238
H	1.670138	-0.925364	0.762304
H	0.174237	-1.157847	0.366056
O	-1.454968	1.632026	1.746330
H	-2.219263	1.995874	2.204500
H	-1.335874	2.188043	0.928810
O	-1.501289	-0.824786	0.647450
H	-1.596743	0.030734	1.121183
H	-1.960392	-1.531058	1.161333
O	1.688930	3.581066	0.333721
H	2.356853	2.944637	-0.021909
H	2.107152	4.447101	0.312240
O	-2.126272	-0.981150	-1.917132
H	-3.064022	-1.163637	-2.032598
H	1.974666	-0.324189	-2.693446
H	-1.989897	-0.881610	-0.941192
H	1.393494	-0.386056	-1.253010

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	H42	0.991873
O1	H40	0.962707
H2	O10	0.982986
H3	O12	0.965953
O4	H5	0.974596
O4	H8	0.976992
O6	H9	0.974381
O6	H7	0.977949
O10	H11	0.961984
O12	H13	0.976393
O14	H15	0.975945
O14	H16	0.975877
O17	H19	0.962236
O17	H18	0.985770
O20	H21	0.961950
O20	H22	0.988705
O23	H25	0.975102
O23	H24	0.983921
O26	H28	0.983123
O26	H27	0.978431
O29	H31	0.995830
O29	H30	0.962524
O32	H33	0.982573
O32	H34	0.986748
O35	H37	0.961971
O35	H36	0.988755
O38	H41	0.990437
O38	H39	0.962294

Solvation input


CPCM Dielectric	-0.09092903Eh
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	-1068.05093017	Eh
Nuclear Repulsion	1275.35000574	Eh
Electronic Energy	-2343.40093591	Eh
One Electron Energy	-4016.33139423	Eh
Two Electron Energy	1672.93045832	Eh
Potential Energy	-2129.35100377	Eh
Kinetic Energy	1061.30007360	Eh
Virial Ratio	2.00636093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49728	-0.08552	-0.58280
y	-0.55195	-0.19013	-0.74208
z	1.33269	0.16605	1.49874
μ [Debye]			4.50160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05093017	Eh
Dispersion correction	-0.01825143	Eh
Final Single Point Energy	-1067.93457657	Eh
CPCM Dielectric	-0.09092903	Eh
Nuclear Repulsion	1275.35000574	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF243_orca
O	1.620817	0.237325	-1.990563
H	-1.186818	-4.139814	-0.708054
H	0.344281	-2.756256	-1.354105
O	-0.821430	1.405701	-2.576681
H	-1.401014	0.640189	-2.410875
O	3.429104	1.697070	-0.481157
H	2.867042	1.212116	-1.118367
H	0.073459	1.037095	-2.436646
H	3.356687	1.160150	0.328557
O	-1.668649	-4.675174	-0.038783
H	-2.421086	-5.037748	-0.515500
O	-0.345567	-3.157410	-1.897923
H	-0.994817	-2.437005	-2.012906
O	1.132173	2.172786	2.685637
H	1.367482	2.786108	1.963626
H	0.207072	1.937060	2.482932
O	-2.673818	-2.943927	1.795106
H	-2.323486	-3.599281	1.147319
H	-2.200326	-3.132929	2.609634
O	2.670333	0.162013	1.779002
H	3.225533	-0.170313	2.491195
H	2.093582	0.857519	2.181580
O	-0.967028	3.076467	-0.416393
H	-0.939337	2.470688	-1.190984
H	-0.036095	3.311317	-0.245097
O	1.101894	-1.353372	0.097361
H	1.671611	-0.918778	0.764354
H	0.176961	-1.152754	0.364007
O	-1.452533	1.628697	1.744717
H	-2.214703	1.993273	2.204894
H	-1.332665	2.186253	0.927943
O	-1.500335	-0.825849	0.645323
H	-1.595724	0.029296	1.120465
H	-1.957872	-1.532303	1.160265
O	1.690503	3.584857	0.330063
H	2.360501	2.947551	-0.021143
H	2.108714	4.450505	0.306850
O	-2.128293	-0.982903	-1.918888
H	-3.065808	-1.165472	-2.034612
H	1.978098	-0.319221	-2.690017
H	-1.993096	-0.884341	-0.943114
H	1.396653	-0.383566	-1.249977

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	H42	0.992080
O1	H40	0.962616
H2	O10	0.983207
H3	O12	0.965688
O4	H5	0.974381
O4	H8	0.977909
O6	H9	0.974251
O6	H7	0.978331
O10	H11	0.961707
O12	H13	0.976591
O14	H15	0.976132
O14	H16	0.975945
O17	H19	0.960923
O17	H18	0.985824
O20	H21	0.962240
O20	H22	0.989161
O23	H25	0.975261
O23	H24	0.983731
O26	H28	0.983285
O26	H27	0.978943
O29	H31	0.996171
O29	H30	0.962072
O32	H33	0.982920
O32	H34	0.986703
O35	H37	0.961658
O35	H36	0.989142
O38	H41	0.990014
O38	H39	0.962111

Solvation input


CPCM Dielectric	-0.09105790Eh
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	-1068.05097419	Eh
Nuclear Repulsion	1275.48421385	Eh
Electronic Energy	-2343.53518804	Eh
One Electron Energy	-4016.57899476	Eh
Two Electron Energy	1673.04380672	Eh
Potential Energy	-2129.35606221	Eh
Kinetic Energy	1061.30508802	Eh
Virial Ratio	2.00635622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50733	-0.08683	-0.59416
y	-0.55204	-0.18603	-0.73807
z	1.33892	0.15985	1.49877
μ [Debye]			4.50701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05097419	Eh
Dispersion correction	-0.01825933	Eh
Final Single Point Energy	-1067.93459971	Eh
CPCM Dielectric	-0.0910579	Eh
Nuclear Repulsion	1275.48421385	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF243_orca
O	1.622198	0.240163	-1.987925
H	-1.190831	-4.142585	-0.708918
H	0.338305	-2.760740	-1.359755
O	-0.819652	1.404289	-2.574009
H	-1.399130	0.638442	-2.408838
O	3.429617	1.699915	-0.478445
H	2.869343	1.212910	-1.115739
H	0.075388	1.035884	-2.433232
H	3.358563	1.162764	0.331296
O	-1.672578	-4.677793	-0.039226
H	-2.425810	-5.039698	-0.515265
O	-0.354223	-3.161425	-1.900338
H	-1.000759	-2.438492	-2.017054
O	1.133801	2.175160	2.682767
H	1.368375	2.789443	1.961138
H	0.208144	1.940252	2.481117
O	-2.670610	-2.944610	1.796047
H	-2.324555	-3.600114	1.146054
H	-2.194416	-3.136143	2.608994
O	2.669073	0.163653	1.781165
H	3.221888	-0.168874	2.494997
H	2.090389	0.858863	2.182301
O	-0.966440	3.075231	-0.414852
H	-0.938375	2.469892	-1.190020
H	-0.035697	3.310841	-0.243730
O	1.104219	-1.350793	0.097246
H	1.671902	-0.915119	0.765455
H	0.178492	-1.153277	0.363252
O	-1.450030	1.626979	1.744370
H	-2.212191	1.991525	2.204852
H	-1.330766	2.184001	0.926671
O	-1.499179	-0.826456	0.643850
H	-1.594175	0.028583	1.119427
H	-1.955555	-1.533205	1.159535
O	1.691126	3.587495	0.328716
H	2.360109	2.949498	-0.023465
H	2.110010	4.452944	0.304410
O	-2.129886	-0.985283	-1.919977
H	-3.067848	-1.166631	-2.034782
H	1.979712	-0.316191	-2.687491
H	-1.993938	-0.884671	-0.944481
H	1.397996	-0.381003	-1.247070

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	H42	0.992462
O1	H40	0.962673
H2	O10	0.983369
H3	O12	0.965595
O4	H5	0.974473
O4	H8	0.978078
O6	H7	0.978378
O6	H9	0.974300
O10	H11	0.961742
O12	H13	0.976864
O14	H15	0.976277
O14	H16	0.976056
O17	H19	0.961420
O17	H18	0.985865
O20	H21	0.962151
O20	H22	0.989496
O23	H25	0.975232
O23	H24	0.983925
O26	H28	0.983231
O26	H27	0.979071
O29	H31	0.996559
O29	H30	0.962199
O32	H33	0.983000
O32	H34	0.986765
O35	H37	0.961799
O35	H36	0.989247
O38	H41	0.990049
O38	H39	0.962206

Solvation input


CPCM Dielectric	-0.09098227Eh
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	-1068.05100320	Eh
Nuclear Repulsion	1275.50824047	Eh
Electronic Energy	-2343.55924367	Eh
One Electron Energy	-4016.63319776	Eh
Two Electron Energy	1673.07395409	Eh
Potential Energy	-2129.35391091	Eh
Kinetic Energy	1061.30290771	Eh
Virial Ratio	2.00635831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50799	-0.08842	-0.59640
y	-0.55265	-0.18447	-0.73712
z	1.33251	0.15586	1.48837
μ [Debye]			4.48559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0510032	Eh
Dispersion correction	-0.01826104	Eh
Final Single Point Energy	-1067.93461448	Eh
CPCM Dielectric	-0.09098227	Eh
Nuclear Repulsion	1275.50824047	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF243_orca
O	1.622198	0.240163	-1.987925
H	-1.190831	-4.142585	-0.708918
H	0.338305	-2.760740	-1.359755
O	-0.819652	1.404289	-2.574009
H	-1.399130	0.638442	-2.408838
O	3.429617	1.699915	-0.478445
H	2.869343	1.212910	-1.115739
H	0.075388	1.035884	-2.433232
H	3.358563	1.162764	0.331296
O	-1.672578	-4.677793	-0.039226
H	-2.425810	-5.039698	-0.515265
O	-0.354223	-3.161425	-1.900338
H	-1.000759	-2.438492	-2.017054
O	1.133801	2.175160	2.682767
H	1.368375	2.789443	1.961138
H	0.208144	1.940252	2.481117
O	-2.670610	-2.944610	1.796047
H	-2.324555	-3.600114	1.146054
H	-2.194416	-3.136143	2.608994
O	2.669073	0.163653	1.781165
H	3.221888	-0.168874	2.494997
H	2.090389	0.858863	2.182301
O	-0.966440	3.075231	-0.414852
H	-0.938375	2.469892	-1.190020
H	-0.035697	3.310841	-0.243730
O	1.104219	-1.350793	0.097246
H	1.671902	-0.915119	0.765455
H	0.178492	-1.153277	0.363252
O	-1.450030	1.626979	1.744370
H	-2.212191	1.991525	2.204852
H	-1.330766	2.184001	0.926671
O	-1.499179	-0.826456	0.643850
H	-1.594175	0.028583	1.119427
H	-1.955555	-1.533205	1.159535
O	1.691126	3.587495	0.328716
H	2.360109	2.949498	-0.023465
H	2.110010	4.452944	0.304410
O	-2.129886	-0.985283	-1.919977
H	-3.067848	-1.166631	-2.034782
H	1.979712	-0.316191	-2.687491
H	-1.993938	-0.884671	-0.944481
H	1.397996	-0.381003	-1.247070

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	H42	0.992462
O1	H40	0.962673
H2	O10	0.983369
H3	O12	0.965595
O4	H5	0.974473
O4	H8	0.978078
O6	H7	0.978378
O6	H9	0.974300
O10	H11	0.961742
O12	H13	0.976864
O14	H15	0.976277
O14	H16	0.976056
O17	H19	0.961420
O17	H18	0.985865
O20	H21	0.962151
O20	H22	0.989496
O23	H25	0.975232
O23	H24	0.983925
O26	H28	0.983231
O26	H27	0.979071
O29	H31	0.996559
O29	H30	0.962199
O32	H33	0.983000
O32	H34	0.986765
O35	H37	0.961799
O35	H36	0.989247
O38	H41	0.990049
O38	H39	0.962206

Solvation input


CPCM Dielectric	-0.09098165Eh
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	-1068.05101563	Eh
Nuclear Repulsion	1275.50824047	Eh
Electronic Energy	-2343.55925610	Eh
One Electron Energy	-4016.63402118	Eh
Two Electron Energy	1673.07476508	Eh
Potential Energy	-2129.35487672	Eh
Kinetic Energy	1061.30386110	Eh
Virial Ratio	2.00635742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50799	-0.08844	-0.59643
y	-0.55265	-0.18445	-0.73709
z	1.33251	0.15567	1.48818
μ [Debye]			4.48519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05101563	Eh
Dispersion correction	-0.01826104	Eh
Final Single Point Energy	-1067.93462691	Eh
CPCM Dielectric	-0.09098165	Eh
Nuclear Repulsion	1275.50824047	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