/15H2O/14H2O/gas CONF1

Title:	/15H2O/14H2O/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496855
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/gas CONF1_orca
O	0.434958	-1.327176	-1.444347
H	1.479292	-1.738362	1.439236
H	2.395513	-1.497616	-1.711847
O	-2.208401	-2.158192	-1.491422
H	-2.597641	-2.936064	-1.894876
O	0.619169	1.205973	1.417153
H	0.598526	1.322949	0.443571
H	-2.198580	-2.322043	-0.501946
H	1.559625	1.379262	1.656733
O	0.551610	-1.493527	1.275765
H	0.514109	-0.525763	1.459373
O	3.310896	-1.303440	-1.459690
H	3.398638	-0.341246	-1.570837
O	3.318075	1.312563	1.584860
H	3.495711	1.563420	0.668359
H	3.474762	0.354998	1.603983
O	-3.614384	0.275166	-1.237430
H	-3.179386	-0.556845	-1.496307
H	-3.771008	0.175671	-0.281685
O	3.347437	-1.552203	1.170924
H	3.396456	-1.517451	0.178267
H	4.015948	-2.175993	1.458684
O	-3.440094	0.040888	1.561801
H	-4.152530	0.131116	2.196840
H	-2.854769	0.843531	1.675941
O	-1.995460	2.314561	-1.287509
H	-2.620017	1.532967	-1.333837
H	-2.369875	2.996511	-1.847479
O	-1.946434	2.181022	1.664247
H	-1.009569	1.939092	1.793205
H	-1.991059	2.489886	0.747432
O	-2.116710	-2.386627	1.101680
H	-1.186264	-2.243650	1.343215
H	-2.589956	-1.592558	1.410343
O	3.195032	1.536437	-1.385917
H	3.577687	2.131831	-2.031911
H	2.219460	1.629289	-1.455260
O	0.532123	1.342775	-1.336300
H	0.410634	0.376487	-1.498593
H	-0.425127	-1.704752	-1.705412
H	-0.336864	1.777230	-1.470093
H	0.475148	-1.463795	-0.470256

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	0.984446
O1	H40	0.974918
H2	O10	0.973273
H3	O12	0.969130
O4	H8	1.002999
O4	H5	0.958837
O6	H7	0.980801
O6	H9	0.985842
O10	H11	0.985741
O12	H13	0.972558
O14	H16	0.970488
O14	H15	0.966674
O17	H19	0.973591
O17	H18	0.973901
O20	H22	0.958555
O20	H21	0.994474
O23	H24	0.958635
O23	H25	0.999935
O26	H28	0.958545
O26	H27	1.001552
O29	H30	0.976154
O29	H31	0.968472
O32	H34	0.974567
O32	H33	0.971860
O35	H36	0.958242
O35	H37	0.982431
O38	H41	0.980709
O38	H39	0.987325

Total SCF energy

	Value	Units
Total Energy	-1068.00712863	Eh
Nuclear Repulsion	1306.04411669	Eh
Electronic Energy	-2374.05124532	Eh
One Electron Energy	-4078.08717828	Eh
Two Electron Energy	1704.03593296	Eh
Potential Energy	-2129.39767671	Eh
Kinetic Energy	1061.39054808	Eh
Virial Ratio	2.00623388

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20540	-0.01434	-0.21974
y	0.04300	0.01003	0.05303
z	-1.21757	0.14869	-1.06887
μ [Debye]			2.77695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00712863	Eh
Dispersion correction	-0.01926877	Eh
Final Single Point Energy	-1067.88363228	Eh
Nuclear Repulsion	1306.04411669	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF1_orca
O	0.435566	-1.327474	-1.444674
H	1.481016	-1.738374	1.436701
H	2.398066	-1.496439	-1.713034
O	-2.207760	-2.158560	-1.491158
H	-2.597844	-2.935908	-1.895056
O	0.618407	1.206594	1.417293
H	0.599654	1.322142	0.443570
H	-2.202811	-2.321025	-0.501459
H	1.558759	1.377694	1.658983
O	0.552472	-1.493930	1.276066
H	0.515219	-0.526097	1.459715
O	3.313385	-1.301539	-1.460021
H	3.400777	-0.339247	-1.570360
O	3.317972	1.315228	1.584400
H	3.497530	1.565319	0.668168
H	3.474806	0.357807	1.605069
O	-3.614565	0.275328	-1.237369
H	-3.181310	-0.557597	-1.496469
H	-3.772812	0.175401	-0.281980
O	3.352824	-1.547139	1.171329
H	3.382673	-1.533618	0.176880
H	4.017572	-2.174941	1.458692
O	-3.440917	0.041126	1.561726
H	-4.152686	0.131116	2.197709
H	-2.854709	0.843004	1.676561
O	-1.995973	2.315050	-1.287024
H	-2.620094	1.533311	-1.334504
H	-2.369930	2.997016	-1.847542
O	-1.947180	2.181390	1.664305
H	-1.010104	1.939922	1.793239
H	-1.991983	2.491005	0.747703
O	-2.116400	-2.386680	1.101950
H	-1.185944	-2.243347	1.343407
H	-2.589964	-1.592880	1.410730
O	3.195669	1.538672	-1.383419
H	3.579821	2.131798	-2.030635
H	2.219933	1.626992	-1.459364
O	0.531889	1.342892	-1.336071
H	0.410650	0.376568	-1.498782
H	-0.424124	-1.706256	-1.705507
H	-0.337165	1.777024	-1.470708
H	0.476396	-1.464989	-0.470640

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	0.984540
O1	H40	0.974975
H2	O10	0.973525
H3	O12	0.969438
O4	H8	1.002957
O4	H5	0.958942
O6	H7	0.980734
O6	H9	0.985876
O10	H11	0.985807
O12	H13	0.972532
O14	H16	0.970402
O14	H15	0.966575
O17	H19	0.973548
O17	H18	0.973964
O20	H22	0.958438
O20	H21	0.994989
O23	H24	0.958743
O23	H25	0.999918
O26	H28	0.958698
O26	H27	1.001448
O29	H30	0.976239
O29	H31	0.968518
O32	H34	0.974539
O32	H33	0.971902
O35	H36	0.958259
O35	H37	0.982664
O38	H41	0.980741
O38	H39	0.987399

Total SCF energy

	Value	Units
Total Energy	-1068.00705152	Eh
Nuclear Repulsion	1305.84142595	Eh
Electronic Energy	-2373.84847747	Eh
One Electron Energy	-4077.68884390	Eh
Two Electron Energy	1703.84036643	Eh
Potential Energy	-2129.39353318	Eh
Kinetic Energy	1061.38648166	Eh
Virial Ratio	2.00623766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22423	-0.00980	-0.23402
y	0.01122	0.01851	0.02973
z	-1.22655	0.14925	-1.07729
μ [Debye]			2.80315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00705152	Eh
Dispersion correction	-0.0192614	Eh
Final Single Point Energy	-1067.88359279	Eh
Nuclear Repulsion	1305.84142595	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF1_orca
O	0.435345	-1.327752	-1.444828
H	1.480274	-1.738744	1.437941
H	2.397077	-1.496761	-1.712877
O	-2.208365	-2.158499	-1.491170
H	-2.598093	-2.936121	-1.894875
O	0.618556	1.206332	1.417240
H	0.599132	1.322303	0.443572
H	-2.201167	-2.321679	-0.501616
H	1.558835	1.378452	1.658440
O	0.552105	-1.494056	1.275849
H	0.514876	-0.526227	1.459559
O	3.312648	-1.302755	-1.460286
H	3.400953	-0.340517	-1.570613
O	3.317991	1.314272	1.584772
H	3.497117	1.565464	0.668744
H	3.474948	0.356840	1.604202
O	-3.614869	0.275428	-1.237403
H	-3.181282	-0.557319	-1.496457
H	-3.772808	0.175647	-0.281954
O	3.350428	-1.550108	1.170870
H	3.390281	-1.525702	0.177380
H	4.017560	-2.175167	1.458648
O	-3.441065	0.041213	1.561840
H	-4.152790	0.131154	2.197876
H	-2.855025	0.843234	1.676527
O	-1.995960	2.315031	-1.287179
H	-2.620331	1.533496	-1.334444
H	-2.369899	2.997112	-1.847563
O	-1.947112	2.181389	1.664356
H	-1.010054	1.939757	1.793132
H	-1.992029	2.490931	0.747736
O	-2.116775	-2.386628	1.101978
H	-1.186322	-2.243495	1.343540
H	-2.590179	-1.592706	1.410658
O	3.195919	1.537542	-1.384423
H	3.579663	2.131866	-2.030772
H	2.220194	1.628017	-1.457540
O	0.532037	1.342721	-1.336316
H	0.410586	0.376408	-1.498844
H	-0.424528	-1.706129	-1.705648
H	-0.337008	1.776958	-1.470705
H	0.475846	-1.464870	-0.470753

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	0.984512
O1	H40	0.974976
H2	O10	0.973470
H3	O12	0.969387
O4	H8	1.002944
O4	H5	0.958938
O6	H7	0.980743
O6	H9	0.985864
O10	H11	0.985814
O12	H13	0.972559
O14	H16	0.970407
O14	H15	0.966587
O17	H19	0.973542
O17	H18	0.973948
O20	H22	0.958426
O20	H21	0.994589
O23	H24	0.958741
O23	H25	0.999917
O26	H28	0.958694
O26	H27	1.001434
O29	H30	0.976241
O29	H31	0.968517
O32	H34	0.974529
O32	H33	0.971896
O35	H36	0.958252
O35	H37	0.982635
O38	H41	0.980745
O38	H39	0.987384

Total SCF energy

	Value	Units
Total Energy	-1068.00706856	Eh
Nuclear Repulsion	1305.82391902	Eh
Electronic Energy	-2373.83098758	Eh
One Electron Energy	-4077.65349847	Eh
Two Electron Energy	1703.82251089	Eh
Potential Energy	-2129.39370911	Eh
Kinetic Energy	1061.38664055	Eh
Virial Ratio	2.00623753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21303	-0.01186	-0.22490
y	0.02825	0.01461	0.04286
z	-1.22132	0.14876	-1.07256
μ [Debye]			2.78765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00706856	Eh
Dispersion correction	-0.01926072	Eh
Final Single Point Energy	-1067.88362629	Eh
Nuclear Repulsion	1305.82391902	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF1_orca
O	0.435326	-1.328458	-1.445245
H	1.480295	-1.738985	1.438773
H	2.396800	-1.497484	-1.713584
O	-2.209424	-2.158704	-1.491259
H	-2.598796	-2.936770	-1.894376
O	0.618795	1.205741	1.417235
H	0.597911	1.322459	0.443690
H	-2.199378	-2.322389	-0.501830
H	1.558851	1.380105	1.657325
O	0.552282	-1.494654	1.275660
H	0.514544	-0.526861	1.459205
O	3.312333	-1.303856	-1.460898
H	3.400924	-0.341622	-1.570709
O	3.318466	1.314045	1.585707
H	3.496055	1.566020	0.669596
H	3.475296	0.356601	1.603975
O	-3.615935	0.275615	-1.237596
H	-3.181104	-0.556543	-1.496254
H	-3.772954	0.176477	-0.281949
O	3.349900	-1.551311	1.170432
H	3.395473	-1.520848	0.177404
H	4.017861	-2.175436	1.458465
O	-3.441605	0.041378	1.562412
H	-4.153213	0.131158	2.198550
H	-2.856338	0.844022	1.676425
O	-1.996023	2.315063	-1.287619
H	-2.620910	1.533953	-1.334162
H	-2.369985	2.997247	-1.847786
O	-1.947095	2.181526	1.664556
H	-1.010203	1.939158	1.792958
H	-1.992251	2.490475	0.747781
O	-2.117376	-2.386543	1.102168
H	-1.186846	-2.243687	1.343514
H	-2.590456	-1.592381	1.410679
O	3.196865	1.536928	-1.384820
H	3.580105	2.131928	-2.030838
H	2.221198	1.629013	-1.455476
O	0.532530	1.342243	-1.336647
H	0.410716	0.376033	-1.499164
H	-0.425005	-1.705878	-1.705893
H	-0.336482	1.776671	-1.470477
H	0.475486	-1.465141	-0.471146

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	0.984461
O1	H40	0.974963
H2	O10	0.973402
H3	O12	0.969300
O4	H8	1.002927
O4	H5	0.958906
O6	H7	0.980739
O6	H9	0.985774
O10	H11	0.985767
O12	H13	0.972523
O14	H16	0.970375
O14	H15	0.966586
O17	H19	0.973522
O17	H18	0.973894
O20	H22	0.958471
O20	H21	0.994540
O23	H24	0.958706
O23	H25	0.999887
O26	H28	0.958650
O26	H27	1.001390
O29	H30	0.976215
O29	H31	0.968486
O32	H34	0.974514
O32	H33	0.971875
O35	H36	0.958247
O35	H37	0.982547
O38	H41	0.980724
O38	H39	0.987326

Total SCF energy

	Value	Units
Total Energy	-1068.00702307	Eh
Nuclear Repulsion	1305.68032895	Eh
Electronic Energy	-2373.68735202	Eh
One Electron Energy	-4077.36017265	Eh
Two Electron Energy	1703.67282063	Eh
Potential Energy	-2129.39398491	Eh
Kinetic Energy	1061.38696184	Eh
Virial Ratio	2.00623718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20849	-0.01255	-0.22104
y	0.04101	0.01122	0.05224
z	-1.21814	0.14818	-1.06996
μ [Debye]			2.78022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00702307	Eh
Dispersion correction	-0.01925713	Eh
Final Single Point Energy	-1067.88362955	Eh
Nuclear Repulsion	1305.68032895	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF1_orca
O	0.435326	-1.328458	-1.445245
H	1.480295	-1.738985	1.438773
H	2.396800	-1.497484	-1.713584
O	-2.209424	-2.158704	-1.491259
H	-2.598796	-2.936770	-1.894376
O	0.618795	1.205741	1.417235
H	0.597911	1.322459	0.443690
H	-2.199378	-2.322389	-0.501830
H	1.558851	1.380105	1.657325
O	0.552282	-1.494654	1.275660
H	0.514544	-0.526861	1.459205
O	3.312333	-1.303856	-1.460898
H	3.400924	-0.341622	-1.570709
O	3.318466	1.314045	1.585707
H	3.496055	1.566020	0.669596
H	3.475296	0.356601	1.603975
O	-3.615935	0.275615	-1.237596
H	-3.181104	-0.556543	-1.496254
H	-3.772954	0.176477	-0.281949
O	3.349900	-1.551311	1.170432
H	3.395473	-1.520848	0.177404
H	4.017861	-2.175436	1.458465
O	-3.441605	0.041378	1.562412
H	-4.153213	0.131158	2.198550
H	-2.856338	0.844022	1.676425
O	-1.996023	2.315063	-1.287619
H	-2.620910	1.533953	-1.334162
H	-2.369985	2.997247	-1.847786
O	-1.947095	2.181526	1.664556
H	-1.010203	1.939158	1.792958
H	-1.992251	2.490475	0.747781
O	-2.117376	-2.386543	1.102168
H	-1.186846	-2.243687	1.343514
H	-2.590456	-1.592381	1.410679
O	3.196865	1.536928	-1.384820
H	3.580105	2.131928	-2.030838
H	2.221198	1.629013	-1.455476
O	0.532530	1.342243	-1.336647
H	0.410716	0.376033	-1.499164
H	-0.425005	-1.705878	-1.705893
H	-0.336482	1.776671	-1.470477
H	0.475486	-1.465141	-0.471146

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	0.984461
O1	H40	0.974963
H2	O10	0.973402
H3	O12	0.969300
O4	H8	1.002927
O4	H5	0.958906
O6	H7	0.980739
O6	H9	0.985774
O10	H11	0.985767
O12	H13	0.972523
O14	H16	0.970375
O14	H15	0.966586
O17	H19	0.973522
O17	H18	0.973894
O20	H22	0.958471
O20	H21	0.994540
O23	H24	0.958706
O23	H25	0.999887
O26	H28	0.958650
O26	H27	1.001390
O29	H30	0.976215
O29	H31	0.968486
O32	H34	0.974514
O32	H33	0.971875
O35	H36	0.958247
O35	H37	0.982547
O38	H41	0.980724
O38	H39	0.987326

Total SCF energy

	Value	Units
Total Energy	-1068.00702623	Eh
Nuclear Repulsion	1305.68032895	Eh
Electronic Energy	-2373.68735518	Eh
One Electron Energy	-4077.36050354	Eh
Two Electron Energy	1703.67314836	Eh
Potential Energy	-2129.39418732	Eh
Kinetic Energy	1061.38716109	Eh
Virial Ratio	2.00623699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20849	-0.01260	-0.22109
y	0.04101	0.01109	0.05211
z	-1.21814	0.14817	-1.06998
μ [Debye]			2.78027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00702623	Eh
Dispersion correction	-0.01925713	Eh
Final Single Point Energy	-1067.88363271	Eh
Nuclear Repulsion	1305.68032895	Eh

Report data

This HTML file

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

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