/9H2O/9Agua-solo/water CONF28

Title:	/9H2O/9Agua-solo/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497224
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF28_orca
O	1.716557	-1.715539	-0.597250
H	1.072678	-1.818647	-1.342299
H	2.435988	-2.330400	-0.770836
H	-1.130788	-0.993486	1.643577
H	0.854725	-2.213260	2.424578
H	0.278940	-0.944407	-3.065826
O	-1.024510	2.086103	1.430619
H	-1.240179	2.867013	1.951360
O	-0.676722	1.886525	-1.344920
H	-0.837183	2.091348	-0.406577
H	-0.094490	1.851545	1.667119
H	-1.144753	1.044104	-1.472286
O	0.599826	-1.481861	1.851807
H	1.002242	-1.667549	0.973121
O	-1.991335	-0.570240	1.457288
H	-1.803055	0.381272	1.550954
O	-0.050828	-1.729629	-2.603528
H	-0.849232	-1.400167	-2.125170
O	1.969935	1.116330	-0.873490
H	1.055555	1.365719	-1.121614
H	1.967511	0.146270	-0.847268
O	-2.095746	-0.609587	-1.223314
H	-3.015793	-0.690784	-1.494676
H	-2.095109	-0.654646	-0.234208
O	1.506821	1.227608	1.880001
H	1.766047	1.256854	0.934593
H	1.266398	0.297134	2.025764

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	H3	0.962168
O1	H2	0.990106
H4	O15	0.976925
H5	O13	0.963320
H6	O17	0.969041
O7	H11	0.987870
O7	H8	0.963070
O9	H10	0.973749
O9	H12	0.972084
O13	H14	0.984128
O15	H16	0.974473
O17	H18	0.987330
O19	H21	0.970417
O19	H20	0.979720
O22	H24	0.990132
O22	H23	0.962661
O25	H26	0.980739
O25	H27	0.972025

Solvation input


CPCM Dielectric	-0.06926260Eh
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	-686.59625914	Eh
Nuclear Repulsion	616.18065873	Eh
Electronic Energy	-1302.77691787	Eh
One Electron Energy	-2174.44212782	Eh
Two Electron Energy	871.66520995	Eh
Potential Energy	-1368.82897999	Eh
Kinetic Energy	682.23272085	Eh
Virial Ratio	2.00639597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34834	-0.13430	-0.48264
y	-1.52448	-0.44798	-1.97246
z	0.27957	0.00422	0.28379
μ [Debye]			5.21166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59625914	Eh
Dispersion correction	-0.01087495	Eh
Final Single Point Energy	-686.52412761	Eh
CPCM Dielectric	-0.0692626	Eh
Nuclear Repulsion	616.18065873	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF28_orca
O	1.717802	-1.714947	-0.598056
H	1.075926	-1.815168	-1.344193
H	2.435622	-2.331385	-0.772067
H	-1.131028	-0.992890	1.637305
H	0.856823	-2.207823	2.423455
H	0.274395	-0.957105	-3.067260
O	-1.024017	2.086559	1.429402
H	-1.242255	2.865544	1.950380
O	-0.671371	1.879244	-1.342783
H	-0.838943	2.102534	-0.408602
H	-0.098132	1.847093	1.674085
H	-1.167596	1.051923	-1.463642
O	0.599828	-1.481005	1.847697
H	1.004441	-1.670435	0.971552
O	-1.991432	-0.567462	1.453285
H	-1.799794	0.382653	1.550862
O	-0.053347	-1.733428	-2.598888
H	-0.844168	-1.399169	-2.119610
O	1.971769	1.114200	-0.868778
H	1.056172	1.360712	-1.112951
H	1.970956	0.142232	-0.854575
O	-2.091795	-0.611459	-1.226008
H	-3.011561	-0.686112	-1.498258
H	-2.092179	-0.649731	-0.236358
O	1.500286	1.229949	1.879715
H	1.763132	1.258043	0.935723
H	1.273953	0.295045	2.026146

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	H3	0.962051
O1	H2	0.989328
H4	O15	0.977316
H5	O13	0.962189
H6	O17	0.964087
O7	H11	0.987156
O7	H8	0.962218
O9	H10	0.975004
O9	H12	0.972269
O13	H14	0.983476
O15	H16	0.974148
O17	H18	0.983277
O19	H21	0.972072
O19	H20	0.979136
O22	H24	0.990390
O22	H23	0.962114
O25	H26	0.980305
O25	H27	0.972992

Solvation input


CPCM Dielectric	-0.06882690Eh
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	-686.59653358	Eh
Nuclear Repulsion	616.66140924	Eh
Electronic Energy	-1303.25794281	Eh
One Electron Energy	-2175.42819405	Eh
Two Electron Energy	872.17025124	Eh
Potential Energy	-1368.85114793	Eh
Kinetic Energy	682.25461435	Eh
Virial Ratio	2.00636407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35765	-0.13489	-0.49254
y	-1.50436	-0.44962	-1.95398
z	0.28369	0.00365	0.28734
μ [Debye]			5.17379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59653358	Eh
Dispersion correction	-0.01088194	Eh
Final Single Point Energy	-686.52427294	Eh
CPCM Dielectric	-0.0688269	Eh
Nuclear Repulsion	616.66140924	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF28_orca
O	1.721658	-1.713337	-0.600186
H	1.075574	-1.815710	-1.342060
H	2.436703	-2.332542	-0.775685
H	-1.130204	-0.990667	1.633060
H	0.860229	-2.204592	2.421216
H	0.273038	-0.969536	-3.071452
O	-1.024548	2.085641	1.432411
H	-1.243750	2.863725	1.953704
O	-0.676523	1.879422	-1.341626
H	-0.836289	2.105811	-0.406583
H	-0.095600	1.850696	1.670072
H	-1.171394	1.050287	-1.454041
O	0.600982	-1.480455	1.843699
H	1.006958	-1.671234	0.968687
O	-1.990851	-0.565411	1.448918
H	-1.798594	0.384420	1.548349
O	-0.054462	-1.738724	-2.594526
H	-0.842455	-1.399552	-2.117017
O	1.969264	1.114577	-0.866254
H	1.050998	1.353913	-1.108430
H	1.973328	0.141851	-0.852445
O	-2.089208	-0.607276	-1.228000
H	-3.008838	-0.679090	-1.500726
H	-2.089281	-0.646433	-0.238130
O	1.496680	1.230415	1.880878
H	1.759521	1.256253	0.936661
H	1.270546	0.295156	2.027101

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	H3	0.962031
O1	H2	0.989081
H4	O15	0.977478
H5	O13	0.961826
H6	O17	0.962478
O7	H11	0.987232
O7	H8	0.961879
O9	H10	0.975235
O9	H12	0.972111
O13	H14	0.983290
O15	H16	0.974181
O17	H18	0.981828
O19	H21	0.972833
O19	H20	0.979359
O22	H24	0.990644
O22	H23	0.961902
O25	H26	0.980458
O25	H27	0.973256

Solvation input


CPCM Dielectric	-0.06892209Eh
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	-686.59668401	Eh
Nuclear Repulsion	616.93194350	Eh
Electronic Energy	-1303.52862750	Eh
One Electron Energy	-2175.96213351	Eh
Two Electron Energy	872.43350601	Eh
Potential Energy	-1368.86602565	Eh
Kinetic Energy	682.26934164	Eh
Virial Ratio	2.00634257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34584	-0.13283	-0.47867
y	-1.51236	-0.45335	-1.96570
z	0.28438	0.00401	0.28839
μ [Debye]			5.19440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59668401	Eh
Dispersion correction	-0.01089298	Eh
Final Single Point Energy	-686.52429974	Eh
CPCM Dielectric	-0.06892209	Eh
Nuclear Repulsion	616.9319435	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF28_orca
O	1.727509	-1.714102	-0.603701
H	1.080015	-1.818420	-1.344101
H	2.442231	-2.333375	-0.780229
H	-1.128092	-0.985834	1.626283
H	0.865808	-2.200266	2.416938
H	0.271857	-0.988645	-3.076104
O	-1.023793	2.088676	1.435396
H	-1.244548	2.863874	1.960079
O	-0.680719	1.876673	-1.337127
H	-0.841813	2.107140	-0.403520
H	-0.097958	1.845166	1.679801
H	-1.178664	1.048283	-1.445994
O	0.603948	-1.478425	1.837790
H	1.010592	-1.670362	0.963327
O	-1.988554	-0.560173	1.442001
H	-1.794790	0.389650	1.542407
O	-0.056982	-1.750520	-2.588985
H	-0.841860	-1.405008	-2.111650
O	1.966812	1.110978	-0.860181
H	1.049514	1.351628	-1.105521
H	1.967535	0.137814	-0.849539
O	-2.084662	-0.597979	-1.230294
H	-3.003827	-0.665832	-1.505455
H	-2.086391	-0.639013	-0.239988
O	1.491659	1.232035	1.882322
H	1.753533	1.257318	0.937386
H	1.265108	0.296311	2.026320

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	H3	0.962023
O1	H2	0.989102
H4	O15	0.977518
H5	O13	0.961789
H6	O17	0.962223
O7	H11	0.988029
O7	H8	0.961747
O9	H10	0.975032
O9	H12	0.972641
O13	H14	0.983303
O15	H16	0.974571
O17	H18	0.981458
O19	H21	0.973222
O19	H20	0.979561
O22	H24	0.991157
O22	H23	0.961864
O25	H26	0.980878
O25	H27	0.973468

Solvation input


CPCM Dielectric	-0.06893147Eh
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	-686.59695340	Eh
Nuclear Repulsion	617.34585229	Eh
Electronic Energy	-1303.94280569	Eh
One Electron Energy	-2176.79334166	Eh
Two Electron Energy	872.85053598	Eh
Potential Energy	-1368.86616153	Eh
Kinetic Energy	682.26920813	Eh
Virial Ratio	2.00634316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35141	-0.13125	-0.48265
y	-1.51814	-0.46113	-1.97927
z	0.27967	0.00360	0.28327
μ [Debye]			5.22816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5969534	Eh
Dispersion correction	-0.01090778	Eh
Final Single Point Energy	-686.52432431	Eh
CPCM Dielectric	-0.06893147	Eh
Nuclear Repulsion	617.34585229	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF28_orca
O	1.731508	-1.714997	-0.606524
H	1.082205	-1.822080	-1.345300
H	2.446666	-2.333755	-0.783385
H	-1.126463	-0.983245	1.621372
H	0.868413	-2.198177	2.414116
H	0.273017	-1.000130	-3.077159
O	-1.025183	2.089296	1.440959
H	-1.246592	2.864155	1.966049
O	-0.684426	1.875843	-1.333278
H	-0.845613	2.106022	-0.399867
H	-0.096100	1.850274	1.678964
H	-1.184070	1.047738	-1.442822
O	0.605736	-1.477328	1.833796
H	1.015189	-1.668541	0.960301
O	-1.986462	-0.556886	1.437266
H	-1.792551	0.392918	1.540459
O	-0.057982	-1.759482	-2.586329
H	-0.842741	-1.410239	-2.110169
O	1.963229	1.108550	-0.856795
H	1.045679	1.347533	-1.102577
H	1.966045	0.135428	-0.846753
O	-2.081444	-0.591630	-1.232176
H	-3.000411	-0.655752	-1.509354
H	-2.085292	-0.632901	-0.241441
O	1.487294	1.232038	1.883260
H	1.751608	1.257231	0.938608
H	1.262202	0.295702	2.026468

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	H3	0.962077
O1	H2	0.989369
H4	O15	0.977382
H5	O13	0.961974
H6	O17	0.962855
O7	H11	0.988420
O7	H8	0.961846
O9	H10	0.974792
O9	H12	0.973346
O13	H14	0.983467
O15	H16	0.974873
O17	H18	0.982113
O19	H21	0.973178
O19	H20	0.979500
O22	H24	0.991602
O22	H23	0.961998
O25	H26	0.981256
O25	H27	0.973602

Solvation input


CPCM Dielectric	-0.06888829Eh
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	-686.59712409	Eh
Nuclear Repulsion	617.57366292	Eh
Electronic Energy	-1304.17078702	Eh
One Electron Energy	-2177.26098641	Eh
Two Electron Energy	873.09019939	Eh
Potential Energy	-1368.86259247	Eh
Kinetic Energy	682.26546837	Eh
Virial Ratio	2.00634893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34405	-0.13039	-0.47444
y	-1.51375	-0.46639	-1.98015
z	0.27231	0.00293	0.27524
μ [Debye]			5.22266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59712409	Eh
Dispersion correction	-0.01091541	Eh
Final Single Point Energy	-686.52433717	Eh
CPCM Dielectric	-0.06888829	Eh
Nuclear Repulsion	617.57366292	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF28_orca
O	1.731508	-1.714997	-0.606524
H	1.082205	-1.822080	-1.345300
H	2.446666	-2.333755	-0.783385
H	-1.126463	-0.983245	1.621372
H	0.868413	-2.198177	2.414116
H	0.273017	-1.000130	-3.077159
O	-1.025183	2.089296	1.440959
H	-1.246592	2.864155	1.966049
O	-0.684426	1.875843	-1.333278
H	-0.845613	2.106022	-0.399867
H	-0.096100	1.850274	1.678964
H	-1.184070	1.047738	-1.442822
O	0.605736	-1.477328	1.833796
H	1.015189	-1.668541	0.960301
O	-1.986462	-0.556886	1.437266
H	-1.792551	0.392918	1.540459
O	-0.057982	-1.759482	-2.586329
H	-0.842741	-1.410239	-2.110169
O	1.963229	1.108550	-0.856795
H	1.045679	1.347533	-1.102577
H	1.966045	0.135428	-0.846753
O	-2.081444	-0.591630	-1.232176
H	-3.000411	-0.655752	-1.509354
H	-2.085292	-0.632901	-0.241441
O	1.487294	1.232038	1.883260
H	1.751608	1.257231	0.938608
H	1.262202	0.295702	2.026468

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	H3	0.962077
O1	H2	0.989369
H4	O15	0.977382
H5	O13	0.961974
H6	O17	0.962855
O7	H11	0.988420
O7	H8	0.961846
O9	H10	0.974792
O9	H12	0.973346
O13	H14	0.983467
O15	H16	0.974873
O17	H18	0.982113
O19	H21	0.973178
O19	H20	0.979500
O22	H24	0.991602
O22	H23	0.961998
O25	H26	0.981256
O25	H27	0.973602

Solvation input


CPCM Dielectric	-0.06888992Eh
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	-686.59713619	Eh
Nuclear Repulsion	617.57366292	Eh
Electronic Energy	-1304.17079911	Eh
One Electron Energy	-2177.26184174	Eh
Two Electron Energy	873.09104263	Eh
Potential Energy	-1368.86354753	Eh
Kinetic Energy	682.26641134	Eh
Virial Ratio	2.00634756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34405	-0.13036	-0.47441
y	-1.51375	-0.46665	-1.98040
z	0.27231	0.00299	0.27530
μ [Debye]			5.22329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59713619	Eh
Dispersion correction	-0.01091541	Eh
Final Single Point Energy	-686.52434927	Eh
CPCM Dielectric	-0.06888992	Eh
Nuclear Repulsion	617.57366292	Eh

Report data

This HTML file

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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances