/15H2O/14H2O/water CONF407

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF407_orca
O	-1.440612	-2.869310	-1.463068
H	1.572682	3.959317	0.424848
H	1.795596	1.849668	-0.696266
O	-3.077181	-1.867708	-3.432940
H	-3.849232	-2.438476	-3.402751
O	1.420143	-0.501249	2.921282
H	1.475384	-0.704362	3.860155
H	-2.446542	-2.284755	-2.813358
H	2.008199	0.282573	2.775175
O	1.440005	3.033012	0.647226
H	0.467393	2.912829	0.750423
O	2.040570	1.143641	-1.325754
H	1.409292	0.421298	-1.148466
O	2.494479	-2.078784	0.836831
H	3.169545	-1.441450	0.542440
H	2.149608	-1.674910	1.653875
O	-0.960367	-0.159278	1.619672
H	-0.166590	-0.255799	2.186990
H	-1.059564	0.797618	1.438479
O	3.053653	1.549275	2.355370
H	2.482122	2.155698	1.846334
H	3.573791	1.098450	1.666004
O	0.399910	-1.075813	-0.635826
H	-0.126788	-0.699290	0.102464
H	1.149101	-1.521720	-0.177448
O	-1.696501	1.755306	-1.666804
H	-2.446823	1.110156	-1.602542
H	-0.926449	1.219417	-1.878577
O	-1.157499	2.442547	0.815686
H	-1.817784	3.057496	1.149528
H	-1.406223	2.240584	-0.127498
O	-3.065424	-1.687556	0.597154
H	-2.363550	-1.186344	1.049941
H	-2.578144	-2.247551	-0.030024
O	4.085501	0.132743	0.134602
H	3.412005	0.513244	-0.478682
H	4.930159	0.203326	-0.319999
O	-3.729468	0.038954	-1.489009
H	-3.546726	-0.509276	-0.697943
H	-0.705972	-2.256898	-1.220233
H	-3.565116	-0.572014	-2.234547
H	-1.064569	-3.754794	-1.446444

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	0.962168
O1	H40	0.986769
H2	O10	0.961819
H3	O12	0.977109
O4	H8	0.977505
O4	H5	0.960599
O6	H9	0.990724
O6	H7	0.962179
O10	H11	0.985428
O12	H13	0.975563
O14	H16	0.974480
O14	H15	0.973948
O17	H18	0.980433
O17	H19	0.978939
O20	H22	0.974173
O20	H21	0.976481
O23	H24	0.981964
O23	H25	0.985003
O26	H28	0.961772
O26	H27	0.991631
O29	H30	0.962075
O29	H31	0.996117
O32	H33	0.974093
O32	H34	0.971797
O35	H37	0.961817
O35	H36	0.987165
O38	H39	0.979661
O38	H41	0.977814

Solvation input


CPCM Dielectric	-0.09812172Eh
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	-1068.05206334	Eh
Nuclear Repulsion	1278.65336734	Eh
Electronic Energy	-2346.70543068	Eh
One Electron Energy	-4022.15976982	Eh
Two Electron Energy	1675.45433914	Eh
Potential Energy	-2129.33986182	Eh
Kinetic Energy	1061.28779848	Eh
Virial Ratio	2.00637364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59014	0.24644	1.83657
y	0.46818	0.33790	0.80608
z	1.11789	0.19272	1.31061
μ [Debye]			6.08996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05206334	Eh
Dispersion correction	-0.01878292	Eh
Final Single Point Energy	-1067.93520139	Eh
CPCM Dielectric	-0.09812172	Eh
Nuclear Repulsion	1278.65336734	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF407_orca
O	-1.439907	-2.870812	-1.461179
H	1.571991	3.959797	0.422630
H	1.793710	1.849013	-0.698606
O	-3.072691	-1.868364	-3.433711
H	-3.848471	-2.436687	-3.409946
O	1.419913	-0.501621	2.921588
H	1.476471	-0.703793	3.860576
H	-2.447325	-2.289886	-2.810500
H	2.007431	0.282371	2.773974
O	1.439722	3.033293	0.645387
H	0.467600	2.913489	0.754761
O	2.038999	1.142902	-1.327831
H	1.408992	0.419801	-1.148956
O	2.493837	-2.080260	0.836579
H	3.169666	-1.443946	0.540784
H	2.151438	-1.675790	1.654667
O	-0.961090	-0.158446	1.621056
H	-0.166935	-0.255245	2.187816
H	-1.060454	0.798564	1.441132
O	3.054098	1.549150	2.353979
H	2.482080	2.155410	1.845099
H	3.572354	1.096619	1.664008
O	0.398558	-1.076377	-0.633917
H	-0.127956	-0.699098	0.104110
H	1.147979	-1.522515	-0.175814
O	-1.696150	1.757555	-1.666011
H	-2.444392	1.109544	-1.601267
H	-0.923026	1.223930	-1.876444
O	-1.158504	2.443879	0.817970
H	-1.818209	3.059606	1.152653
H	-1.408029	2.243207	-0.125508
O	-3.065565	-1.686169	0.596195
H	-2.363316	-1.186214	1.050039
H	-2.577938	-2.249488	-0.027949
O	4.084489	0.129828	0.131456
H	3.412498	0.520176	-0.477312
H	4.929565	0.202066	-0.322412
O	-3.729017	0.039296	-1.491721
H	-3.550036	-0.508903	-0.699628
H	-0.705753	-2.258009	-1.219730
H	-3.561726	-0.572331	-2.236412
H	-1.062894	-3.755728	-1.445291

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	0.962012
O1	H40	0.986310
H2	O10	0.962042
H3	O12	0.977079
O4	H8	0.978343
O4	H5	0.961972
O6	H9	0.990763
O6	H7	0.962170
O10	H11	0.985564
O12	H13	0.975592
O14	H16	0.974731
O14	H15	0.974236
O17	H18	0.980443
O17	H19	0.978833
O20	H22	0.974389
O20	H21	0.976583
O23	H24	0.981957
O23	H25	0.985154
O26	H28	0.962683
O26	H27	0.991956
O29	H30	0.962467
O29	H31	0.996335
O32	H33	0.974209
O32	H34	0.971938
O35	H37	0.961960
O35	H36	0.987189
O38	H39	0.979779
O38	H41	0.978079

Solvation input


CPCM Dielectric	-0.09817418Eh
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	-1068.05201143	Eh
Nuclear Repulsion	1278.50357768	Eh
Electronic Energy	-2346.55558911	Eh
One Electron Energy	-4021.87657946	Eh
Two Electron Energy	1675.32099035	Eh
Potential Energy	-2129.32505485	Eh
Kinetic Energy	1061.27304342	Eh
Virial Ratio	2.00638758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59141	0.24842	1.83984
y	0.47299	0.33713	0.81012
z	1.12934	0.19408	1.32343
μ [Debye]			6.11763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05201143	Eh
Dispersion correction	-0.01877612	Eh
Final Single Point Energy	-1067.93517684	Eh
CPCM Dielectric	-0.09817418	Eh
Nuclear Repulsion	1278.50357768	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF407_orca
O	-1.439015	-2.873534	-1.459707
H	1.572602	3.960659	0.419974
H	1.791036	1.848878	-0.700531
O	-3.066954	-1.869510	-3.435150
H	-3.843732	-2.438565	-3.415312
O	1.419609	-0.502734	2.921882
H	1.477554	-0.703854	3.861012
H	-2.442917	-2.292040	-2.809779
H	2.006945	0.281012	2.772804
O	1.438560	3.034620	0.644434
H	0.466299	2.916406	0.754207
O	2.036196	1.143196	-1.330171
H	1.406888	0.419611	-1.150365
O	2.494892	-2.082115	0.835814
H	3.169964	-1.444606	0.539811
H	2.152132	-1.678252	1.654322
O	-0.962489	-0.157256	1.623748
H	-0.167944	-0.254674	2.189881
H	-1.061800	0.799964	1.445572
O	3.053356	1.548899	2.351890
H	2.481496	2.155406	1.843045
H	3.571430	1.096410	1.661607
O	0.396940	-1.077214	-0.630536
H	-0.129785	-0.699173	0.106948
H	1.146588	-1.523576	-0.172579
O	-1.694710	1.761876	-1.662818
H	-2.441741	1.111427	-1.603282
H	-0.918209	1.230999	-1.871535
O	-1.160628	2.446370	0.823781
H	-1.819450	3.063278	1.159052
H	-1.411275	2.246705	-0.119799
O	-3.066508	-1.685753	0.596485
H	-2.364250	-1.184953	1.049662
H	-2.578624	-2.249291	-0.027392
O	4.083414	0.130982	0.128678
H	3.408856	0.509600	-0.484305
H	4.927913	0.201732	-0.326761
O	-3.726960	0.039284	-1.495532
H	-3.548658	-0.508302	-0.702753
H	-0.705799	-2.260972	-1.216431
H	-3.557636	-0.573056	-2.239630
H	-1.061583	-3.758128	-1.443931

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	0.961879
O1	H40	0.985911
H2	O10	0.962236
H3	O12	0.977004
O4	H8	0.979307
O4	H5	0.963121
O6	H9	0.990679
O6	H7	0.962170
O10	H11	0.985554
O12	H13	0.975671
O14	H16	0.974959
O14	H15	0.974555
O17	H18	0.980458
O17	H19	0.978713
O20	H22	0.974494
O20	H21	0.976626
O23	H24	0.981956
O23	H25	0.985361
O26	H28	0.963508
O26	H27	0.992312
O29	H30	0.962823
O29	H31	0.996511
O32	H33	0.974339
O32	H34	0.972023
O35	H37	0.962086
O35	H36	0.986979
O38	H39	0.979868
O38	H41	0.978424

Solvation input


CPCM Dielectric	-0.09822931Eh
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	-1068.05195308	Eh
Nuclear Repulsion	1278.24040718	Eh
Electronic Energy	-2346.29236026	Eh
One Electron Energy	-4021.35864996	Eh
Two Electron Energy	1675.06628970	Eh
Potential Energy	-2129.31435096	Eh
Kinetic Energy	1061.26239788	Eh
Virial Ratio	2.00639762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59388	0.25102	1.84490
y	0.46481	0.33611	0.80092
z	1.12195	0.19488	1.31683
μ [Debye]			6.11047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05195308	Eh
Dispersion correction	-0.01876635	Eh
Final Single Point Energy	-1067.93518651	Eh
CPCM Dielectric	-0.09822931	Eh
Nuclear Repulsion	1278.24040718	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF407_orca
O	-1.439015	-2.873534	-1.459707
H	1.572602	3.960659	0.419974
H	1.791036	1.848878	-0.700531
O	-3.066954	-1.869510	-3.435150
H	-3.843732	-2.438565	-3.415312
O	1.419609	-0.502734	2.921882
H	1.477554	-0.703854	3.861012
H	-2.442917	-2.292040	-2.809779
H	2.006945	0.281012	2.772804
O	1.438560	3.034620	0.644434
H	0.466299	2.916406	0.754207
O	2.036196	1.143196	-1.330171
H	1.406888	0.419611	-1.150365
O	2.494892	-2.082115	0.835814
H	3.169964	-1.444606	0.539811
H	2.152132	-1.678252	1.654322
O	-0.962489	-0.157256	1.623748
H	-0.167944	-0.254674	2.189881
H	-1.061800	0.799964	1.445572
O	3.053356	1.548899	2.351890
H	2.481496	2.155406	1.843045
H	3.571430	1.096410	1.661607
O	0.396940	-1.077214	-0.630536
H	-0.129785	-0.699173	0.106948
H	1.146588	-1.523576	-0.172579
O	-1.694710	1.761876	-1.662818
H	-2.441741	1.111427	-1.603282
H	-0.918209	1.230999	-1.871535
O	-1.160628	2.446370	0.823781
H	-1.819450	3.063278	1.159052
H	-1.411275	2.246705	-0.119799
O	-3.066508	-1.685753	0.596485
H	-2.364250	-1.184953	1.049662
H	-2.578624	-2.249291	-0.027392
O	4.083414	0.130982	0.128678
H	3.408856	0.509600	-0.484305
H	4.927913	0.201732	-0.326761
O	-3.726960	0.039284	-1.495532
H	-3.548658	-0.508302	-0.702753
H	-0.705799	-2.260972	-1.216431
H	-3.557636	-0.573056	-2.239630
H	-1.061583	-3.758128	-1.443931

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	0.961879
O1	H40	0.985911
H2	O10	0.962236
H3	O12	0.977004
O4	H8	0.979307
O4	H5	0.963121
O6	H9	0.990679
O6	H7	0.962170
O10	H11	0.985554
O12	H13	0.975671
O14	H16	0.974959
O14	H15	0.974555
O17	H18	0.980458
O17	H19	0.978713
O20	H22	0.974494
O20	H21	0.976626
O23	H24	0.981956
O23	H25	0.985361
O26	H28	0.963508
O26	H27	0.992312
O29	H30	0.962823
O29	H31	0.996511
O32	H33	0.974339
O32	H34	0.972023
O35	H37	0.962086
O35	H36	0.986979
O38	H39	0.979868
O38	H41	0.978424

Solvation input


CPCM Dielectric	-0.09822860Eh
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	-1068.05198509	Eh
Nuclear Repulsion	1278.24040718	Eh
Electronic Energy	-2346.29239227	Eh
One Electron Energy	-4021.36035202	Eh
Two Electron Energy	1675.06795975	Eh
Potential Energy	-2129.31642974	Eh
Kinetic Energy	1061.26444465	Eh
Virial Ratio	2.00639571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59388	0.25112	1.84500
y	0.46481	0.33621	0.80102
z	1.12195	0.19503	1.31698
μ [Debye]			6.11096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05198509	Eh
Dispersion correction	-0.01876635	Eh
Final Single Point Energy	-1067.93521852	Eh
CPCM Dielectric	-0.0982286	Eh
Nuclear Repulsion	1278.24040718	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF407_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496967
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 )

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