/15H2O/14H2O/water CONF28

Title:	/15H2O/14H2O/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496933
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 CONF28_orca
O	-1.734979	-0.265071	0.682552
H	0.081582	-3.230909	-2.615076
H	2.654140	0.419291	1.023634
O	0.141272	1.345360	-0.421123
H	-0.534418	0.741674	-0.027504
O	0.410426	-0.112635	3.879566
H	0.263971	-0.882401	3.293392
H	0.240036	2.075066	0.231949
H	-0.330817	0.481043	3.662679
O	0.039624	-2.425978	-2.088471
H	0.572353	-1.757014	-2.587281
O	2.554224	0.092602	0.109975
H	1.716698	0.510336	-0.179058
O	-0.181413	-2.069502	2.038020
H	0.524657	-2.282723	1.365877
H	-0.583986	-2.907160	2.287660
O	1.643732	-2.469385	0.196409
H	2.028877	-1.563045	0.169486
H	1.092826	-2.525121	-0.609330
O	0.451913	3.098135	1.662717
H	1.193150	2.584304	2.035019
H	-0.326558	2.741912	2.124116
O	-1.637392	1.548254	2.813098
H	-1.863412	0.977487	2.055982
H	-2.470318	1.746842	3.252075
O	-2.753923	0.563621	-3.461608
H	-2.692127	0.085725	-4.294946
H	-1.865620	0.959757	-3.339195
O	2.354639	1.253920	2.647517
H	3.049393	1.468891	3.277293
H	1.685650	0.720592	3.147454
O	-2.531994	-1.448070	-1.591681
H	-1.659350	-1.830112	-1.806967
H	-2.657723	-0.733726	-2.251559
O	-0.223483	1.501908	-3.025611
H	-0.120640	1.559333	-2.040965
H	0.026171	2.364516	-3.371942
O	1.537468	-0.563552	-3.310043
H	2.181868	-0.386922	-2.617332
H	-1.229914	-0.969981	1.141213
H	0.942182	0.216187	-3.293107
H	-2.116803	-0.686463	-0.127626

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	0.989823
O1	H40	0.980999
H2	O10	0.962802
H3	O12	0.975439
O4	H8	0.984240
O4	H5	0.987892
O6	H7	0.978565
O6	H9	0.974133
O10	H11	0.990012
O12	H13	0.979536
O14	H16	0.962318
O14	H15	0.997885
O17	H18	0.985147
O17	H19	0.977660
O20	H21	0.975737
O20	H22	0.972523
O23	H25	0.962239
O23	H24	0.974723
O26	H28	0.980301
O26	H27	0.962630
O29	H30	0.962036
O29	H31	0.990920
O32	H33	0.976633
O32	H34	0.980578
O35	H37	0.962478
O35	H36	0.991666
O38	H41	0.981145
O38	H39	0.962444

Solvation input


CPCM Dielectric	-0.09029353Eh
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	-1068.05452677	Eh
Nuclear Repulsion	1296.89003149	Eh
Electronic Energy	-2364.94455826	Eh
One Electron Energy	-4059.29000275	Eh
Two Electron Energy	1694.34544449	Eh
Potential Energy	-2129.33948321	Eh
Kinetic Energy	1061.28495645	Eh
Virial Ratio	2.00637865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28163	-0.10861	-0.39025
y	-0.16800	0.14317	-0.02483
z	-0.29689	-0.20111	-0.49800
μ [Debye]			1.60941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05452677	Eh
Dispersion correction	-0.01891344	Eh
Final Single Point Energy	-1067.93641952	Eh
CPCM Dielectric	-0.09029353	Eh
Nuclear Repulsion	1296.89003149	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF28_orca
O	-1.731647	-0.265719	0.682510
H	0.080824	-3.232264	-2.614341
H	2.653709	0.413963	1.026495
O	0.144192	1.345011	-0.420966
H	-0.531499	0.740913	-0.027747
O	0.406030	-0.112735	3.882425
H	0.261876	-0.882323	3.295644
H	0.240832	2.075200	0.231565
H	-0.333557	0.481145	3.661323
O	0.039162	-2.427952	-2.087202
H	0.568965	-1.758047	-2.587180
O	2.558200	0.093842	0.110278
H	1.717868	0.507181	-0.176162
O	-0.178278	-2.070688	2.038778
H	0.529500	-2.282107	1.368049
H	-0.581191	-2.908981	2.285111
O	1.648096	-2.469368	0.195935
H	2.032305	-1.562648	0.165171
H	1.095142	-2.526440	-0.608123
O	0.453841	3.099834	1.663096
H	1.192366	2.583637	2.037301
H	-0.326787	2.743634	2.120852
O	-1.638504	1.551195	2.810647
H	-1.861677	0.977572	2.054886
H	-2.472892	1.749470	3.246655
O	-2.757942	0.566862	-3.461774
H	-2.696276	0.085097	-4.292211
H	-1.868278	0.960224	-3.341473
O	2.353416	1.251932	2.649933
H	3.046678	1.469582	3.280219
H	1.683285	0.721853	3.151235
O	-2.532973	-1.446161	-1.591816
H	-1.661198	-1.828686	-1.809868
H	-2.658152	-0.730663	-2.250643
O	-0.226858	1.502698	-3.025292
H	-0.120940	1.560262	-2.041063
H	0.022944	2.365096	-3.372379
O	1.535087	-0.564554	-3.312034
H	2.184128	-0.389776	-2.622783
H	-1.226807	-0.971020	1.140731
H	0.943251	0.217899	-3.291101
H	-2.114262	-0.686786	-0.127426

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	0.989792
O1	H40	0.980958
H2	O10	0.962564
H3	O12	0.975219
O4	H8	0.984028
O4	H5	0.987985
O6	H7	0.978447
O6	H9	0.973945
O10	H11	0.989668
O12	H13	0.979313
O14	H16	0.962161
O14	H15	0.997760
O17	H18	0.985243
O17	H19	0.977509
O20	H21	0.975658
O20	H22	0.972522
O23	H25	0.962091
O23	H24	0.974692
O26	H28	0.980157
O26	H27	0.962043
O29	H30	0.961896
O29	H31	0.990638
O32	H33	0.976659
O32	H34	0.980643
O35	H37	0.962601
O35	H36	0.991584
O38	H41	0.981295
O38	H39	0.962740

Solvation input


CPCM Dielectric	-0.09052413Eh
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	-1068.05447159	Eh
Nuclear Repulsion	1296.55119378	Eh
Electronic Energy	-2364.60566537	Eh
One Electron Energy	-4058.59129906	Eh
Two Electron Energy	1693.98563369	Eh
Potential Energy	-2129.34237267	Eh
Kinetic Energy	1061.28790108	Eh
Virial Ratio	2.00637581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28591	-0.10995	-0.39586
y	-0.17930	0.14067	-0.03863
z	-0.30489	-0.20161	-0.50650
μ [Debye]			1.63693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05447159	Eh
Dispersion correction	-0.01890507	Eh
Final Single Point Energy	-1067.93646599	Eh
CPCM Dielectric	-0.09052413	Eh
Nuclear Repulsion	1296.55119378	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF28_orca
O	-1.721664	-0.267743	0.682601
H	0.077086	-3.236713	-2.610651
H	2.659861	0.410458	1.030199
O	0.153040	1.342282	-0.421608
H	-0.521747	0.738232	-0.026396
O	0.393415	-0.112288	3.890072
H	0.252832	-0.881968	3.302975
H	0.248479	2.073747	0.228870
H	-0.343917	0.481417	3.662437
O	0.036686	-2.431398	-2.085582
H	0.565983	-1.764032	-2.587732
O	2.565643	0.089963	0.114552
H	1.729542	0.509381	-0.174003
O	-0.168085	-2.074679	2.040690
H	0.538989	-2.284547	1.369625
H	-0.573069	-2.913360	2.281406
O	1.659526	-2.473828	0.194245
H	2.041569	-1.566145	0.164501
H	1.105066	-2.527119	-0.608602
O	0.455949	3.103930	1.663113
H	1.191941	2.585442	2.038913
H	-0.325694	2.747941	2.119108
O	-1.641489	1.557584	2.802636
H	-1.859031	0.981707	2.047027
H	-2.479308	1.756448	3.231404
O	-2.769527	0.574146	-3.461224
H	-2.705854	0.087910	-4.287917
H	-1.878660	0.965049	-3.343054
O	2.347739	1.249466	2.657836
H	3.037361	1.469245	3.291075
H	1.677733	0.718656	3.156879
O	-2.536223	-1.440827	-1.591422
H	-1.666258	-1.824614	-1.814329
H	-2.660825	-0.724833	-2.249880
O	-0.235290	1.504040	-3.025209
H	-0.125576	1.561119	-2.041627
H	0.014389	2.366671	-3.372341
O	1.531505	-0.566682	-3.318577
H	2.183964	-0.391076	-2.632205
H	-1.217408	-0.974199	1.139489
H	0.939976	0.216058	-3.293182
H	-2.106705	-0.687285	-0.126879

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	0.989712
O1	H40	0.980867
H2	O10	0.962217
H3	O12	0.974681
O4	H8	0.983500
O4	H5	0.988133
O6	H7	0.978189
O6	H9	0.973633
O10	H11	0.988781
O12	H13	0.978898
O14	H16	0.961947
O14	H15	0.997159
O17	H18	0.985256
O17	H19	0.977154
O20	H21	0.975571
O20	H22	0.972433
O23	H25	0.961941
O23	H24	0.974630
O26	H28	0.980007
O26	H27	0.961198
O29	H30	0.961703
O29	H31	0.989804
O32	H33	0.976637
O32	H34	0.980683
O35	H37	0.962794
O35	H36	0.991327
O38	H41	0.981445
O38	H39	0.963144

Solvation input


CPCM Dielectric	-0.09074291Eh
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	-1068.05424116	Eh
Nuclear Repulsion	1295.62972422	Eh
Electronic Energy	-2363.68396537	Eh
One Electron Energy	-4056.72627727	Eh
Two Electron Energy	1693.04231189	Eh
Potential Energy	-2129.34669714	Eh
Kinetic Energy	1061.29245598	Eh
Virial Ratio	2.00637127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28444	-0.11340	-0.39784
y	-0.17841	0.13540	-0.04301
z	-0.32390	-0.20392	-0.52782
μ [Debye]			1.68360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05424116	Eh
Dispersion correction	-0.01887648	Eh
Final Single Point Energy	-1067.93650136	Eh
CPCM Dielectric	-0.09074291	Eh
Nuclear Repulsion	1295.62972422	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF28_orca
O	-1.712836	-0.268632	0.681746
H	0.074713	-3.239309	-2.609094
H	2.663595	0.405158	1.034559
O	0.161652	1.340430	-0.422415
H	-0.513500	0.736515	-0.027474
O	0.381962	-0.112466	3.895737
H	0.245007	-0.881170	3.306740
H	0.254706	2.072974	0.226762
H	-0.354167	0.481620	3.665260
O	0.035002	-2.433582	-2.084385
H	0.562470	-1.766614	-2.588135
O	2.574552	0.089608	0.116731
H	1.735565	0.503924	-0.171119
O	-0.160118	-2.077929	2.040711
H	0.548003	-2.286889	1.371154
H	-0.564925	-2.917348	2.279432
O	1.669752	-2.475938	0.192903
H	2.051285	-1.567959	0.162505
H	1.113186	-2.528852	-0.608349
O	0.458646	3.106913	1.662904
H	1.192215	2.586676	2.040995
H	-0.325133	2.751544	2.115834
O	-1.643505	1.562614	2.794155
H	-1.858463	0.984309	2.039585
H	-2.482870	1.762072	3.219829
O	-2.778349	0.578595	-3.458880
H	-2.713875	0.093420	-4.286504
H	-1.887916	0.970552	-3.340471
O	2.342833	1.246592	2.665037
H	3.030949	1.468241	3.299376
H	1.670424	0.720750	3.165338
O	-2.538661	-1.437769	-1.590432
H	-1.669374	-1.821940	-1.814655
H	-2.664186	-0.721830	-2.248715
O	-0.241043	1.504515	-3.025539
H	-0.126867	1.561057	-2.042637
H	0.007880	2.367201	-3.372917
O	1.528741	-0.567965	-3.324051
H	2.179951	-0.391040	-2.637060
H	-1.209839	-0.975997	1.138411
H	0.935519	0.212984	-3.298922
H	-2.101052	-0.687059	-0.126741

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	0.989669
O1	H40	0.980772
H2	O10	0.962337
H3	O12	0.974633
O4	H8	0.983214
O4	H5	0.988191
O6	H7	0.978049
O6	H9	0.973624
O10	H11	0.988349
O12	H13	0.978986
O14	H16	0.962019
O14	H15	0.996698
O17	H18	0.985351
O17	H19	0.977021
O20	H21	0.975563
O20	H22	0.972493
O23	H25	0.962037
O23	H24	0.974689
O26	H28	0.980062
O26	H27	0.961516
O29	H30	0.961778
O29	H31	0.989416
O32	H33	0.976485
O32	H34	0.980644
O35	H37	0.962736
O35	H36	0.991125
O38	H41	0.981033
O38	H39	0.962982

Solvation input


CPCM Dielectric	-0.09096601Eh
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	-1068.05407398	Eh
Nuclear Repulsion	1294.94865206	Eh
Electronic Energy	-2363.00272604	Eh
One Electron Energy	-4055.35016933	Eh
Two Electron Energy	1692.34744329	Eh
Potential Energy	-2129.34189298	Eh
Kinetic Energy	1061.28781900	Eh
Virial Ratio	2.00637551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30294	-0.11673	-0.41967
y	-0.18061	0.13066	-0.04995
z	-0.32916	-0.20641	-0.53557
μ [Debye]			1.73413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05407398	Eh
Dispersion correction	-0.01885605	Eh
Final Single Point Energy	-1067.93651918	Eh
CPCM Dielectric	-0.09096601	Eh
Nuclear Repulsion	1294.94865206	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF28_orca
O	-1.712836	-0.268632	0.681746
H	0.074713	-3.239309	-2.609094
H	2.663595	0.405158	1.034559
O	0.161652	1.340430	-0.422415
H	-0.513500	0.736515	-0.027474
O	0.381962	-0.112466	3.895737
H	0.245007	-0.881170	3.306740
H	0.254706	2.072974	0.226762
H	-0.354167	0.481620	3.665260
O	0.035002	-2.433582	-2.084385
H	0.562470	-1.766614	-2.588135
O	2.574552	0.089608	0.116731
H	1.735565	0.503924	-0.171119
O	-0.160118	-2.077929	2.040711
H	0.548003	-2.286889	1.371154
H	-0.564925	-2.917348	2.279432
O	1.669752	-2.475938	0.192903
H	2.051285	-1.567959	0.162505
H	1.113186	-2.528852	-0.608349
O	0.458646	3.106913	1.662904
H	1.192215	2.586676	2.040995
H	-0.325133	2.751544	2.115834
O	-1.643505	1.562614	2.794155
H	-1.858463	0.984309	2.039585
H	-2.482870	1.762072	3.219829
O	-2.778349	0.578595	-3.458880
H	-2.713875	0.093420	-4.286504
H	-1.887916	0.970552	-3.340471
O	2.342833	1.246592	2.665037
H	3.030949	1.468241	3.299376
H	1.670424	0.720750	3.165338
O	-2.538661	-1.437769	-1.590432
H	-1.669374	-1.821940	-1.814655
H	-2.664186	-0.721830	-2.248715
O	-0.241043	1.504515	-3.025539
H	-0.126867	1.561057	-2.042637
H	0.007880	2.367201	-3.372917
O	1.528741	-0.567965	-3.324051
H	2.179951	-0.391040	-2.637060
H	-1.209839	-0.975997	1.138411
H	0.935519	0.212984	-3.298922
H	-2.101052	-0.687059	-0.126741

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	0.989669
O1	H40	0.980772
H2	O10	0.962337
H3	O12	0.974633
O4	H8	0.983214
O4	H5	0.988191
O6	H7	0.978049
O6	H9	0.973624
O10	H11	0.988349
O12	H13	0.978986
O14	H16	0.962019
O14	H15	0.996698
O17	H18	0.985351
O17	H19	0.977021
O20	H21	0.975563
O20	H22	0.972493
O23	H25	0.962037
O23	H24	0.974689
O26	H28	0.980062
O26	H27	0.961516
O29	H30	0.961778
O29	H31	0.989416
O32	H33	0.976485
O32	H34	0.980644
O35	H37	0.962736
O35	H36	0.991125
O38	H41	0.981033
O38	H39	0.962982

Solvation input


CPCM Dielectric	-0.09093107Eh
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	-1068.05411097	Eh
Nuclear Repulsion	1294.94865206	Eh
Electronic Energy	-2363.00276303	Eh
One Electron Energy	-4055.35146333	Eh
Two Electron Energy	1692.34870030	Eh
Potential Energy	-2129.34373570	Eh
Kinetic Energy	1061.28962472	Eh
Virial Ratio	2.00637384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30294	-0.11682	-0.41975
y	-0.18061	0.13027	-0.05034
z	-0.32916	-0.20658	-0.53575
μ [Debye]			1.73468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05411097	Eh
Dispersion correction	-0.01885605	Eh
Final Single Point Energy	-1067.93655617	Eh
CPCM Dielectric	-0.09093107	Eh
Nuclear Repulsion	1294.94865206	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