/9H2O/9Agua-solo/water CONF100

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF100_orca
O	2.467903	-1.345895	-0.825057
H	3.223910	-1.733828	-1.274877
H	2.385364	-1.821128	0.034783
H	-0.530674	-1.493788	0.342524
H	-0.645165	1.310997	-3.053614
H	-2.561839	0.656000	1.758020
O	0.406347	1.212110	1.660468
H	1.006348	1.335041	2.401757
O	1.749298	1.354632	-0.637717
H	2.096894	0.445314	-0.707793
H	0.950187	1.305593	0.836356
H	0.970169	1.356663	-1.227029
O	-0.595854	1.096341	-2.117012
H	-1.417943	1.467273	-1.706687
O	-0.495745	-1.434037	1.320609
H	-0.197639	-0.520333	1.491257
O	-2.309201	1.581624	1.662188
H	-1.330689	1.556318	1.692296
O	-0.298717	-1.583371	-1.456388
H	-0.474499	-0.663119	-1.734446
H	0.670811	-1.618184	-1.387591
O	1.944267	-2.603944	1.513909
H	1.825546	-3.524002	1.258372
H	1.030060	-2.232900	1.531312
O	-2.814863	2.015564	-0.959556
H	-3.473807	1.353190	-1.189712
H	-2.651629	1.878019	0.003250

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	0.985892
O1	H2	0.961445
H4	O15	0.980531
H5	O13	0.962150
H6	O17	0.964256
O7	H11	0.991797
O7	H8	0.961573
O9	H10	0.976009
O9	H12	0.976901
O13	H14	0.990852
O15	H16	0.976137
O17	H18	0.979302
O19	H20	0.977282
O19	H21	0.972589
O22	H23	0.962237
O22	H24	0.986788
O25	H27	0.986184
O25	H26	0.962246

Solvation input


CPCM Dielectric	-0.07096976Eh
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	-686.59158601	Eh
Nuclear Repulsion	601.21490542	Eh
Electronic Energy	-1287.80649143	Eh
One Electron Energy	-2144.68722495	Eh
Two Electron Energy	856.88073352	Eh
Potential Energy	-1368.86739275	Eh
Kinetic Energy	682.27580674	Eh
Virial Ratio	2.00632556

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63970	0.00573	0.64543
y	-1.27262	0.25009	-1.02252
z	-1.04437	-0.01928	-1.06365
μ [Debye]			4.09338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59158601	Eh
Dispersion correction	-0.01042772	Eh
Final Single Point Energy	-686.52214334	Eh
CPCM Dielectric	-0.07096976	Eh
Nuclear Repulsion	601.21490542	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF100_orca
O	2.470163	-1.344990	-0.824993
H	3.224828	-1.734252	-1.276400
H	2.387229	-1.821369	0.034111
H	-0.529910	-1.493996	0.341694
H	-0.644721	1.310664	-3.052790
H	-2.566551	0.662201	1.761357
O	0.406018	1.207574	1.660786
H	1.006125	1.336872	2.401307
O	1.748553	1.354581	-0.637723
H	2.098279	0.446061	-0.708249
H	0.947173	1.309575	0.835734
H	0.969418	1.354980	-1.227215
O	-0.596687	1.094320	-2.116574
H	-1.417605	1.467425	-1.706100
O	-0.496846	-1.436296	1.319955
H	-0.200186	-0.522457	1.492792
O	-2.307921	1.584502	1.661454
H	-1.330365	1.552913	1.693326
O	-0.297474	-1.585941	-1.458280
H	-0.475825	-0.665425	-1.733876
H	0.672052	-1.617007	-1.386261
O	1.945198	-2.603677	1.514043
H	1.828709	-3.524031	1.258338
H	1.030143	-2.235048	1.530838
O	-2.814291	2.017358	-0.959855
H	-3.474986	1.356874	-1.190607
H	-2.651680	1.878740	0.002792

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	0.985837
O1	H2	0.961672
H4	O15	0.980519
H5	O13	0.962088
H6	O17	0.963073
O7	H11	0.991949
O7	H8	0.961882
O9	H10	0.976059
O9	H12	0.977012
O13	H14	0.990759
O15	H16	0.976208
O17	H18	0.978585
O19	H20	0.977298
O19	H21	0.972693
O22	H23	0.962292
O22	H24	0.986659
O25	H27	0.986076
O25	H26	0.962291

Solvation input


CPCM Dielectric	-0.07097422Eh
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	-686.59155843	Eh
Nuclear Repulsion	601.14803165	Eh
Electronic Energy	-1287.73959008	Eh
One Electron Energy	-2144.56116645	Eh
Two Electron Energy	856.82157637	Eh
Potential Energy	-1368.86943898	Eh
Kinetic Energy	682.27788055	Eh
Virial Ratio	2.00632246

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63151	0.00601	0.63752
y	-1.25865	0.25164	-1.00700
z	-1.03782	-0.01833	-1.05614
μ [Debye]			4.04771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59155843	Eh
Dispersion correction	-0.01042343	Eh
Final Single Point Energy	-686.52214347	Eh
CPCM Dielectric	-0.07097422	Eh
Nuclear Repulsion	601.14803165	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF100_orca
O	2.470163	-1.344990	-0.824993
H	3.224828	-1.734252	-1.276400
H	2.387229	-1.821369	0.034111
H	-0.529910	-1.493996	0.341694
H	-0.644721	1.310664	-3.052790
H	-2.566551	0.662201	1.761357
O	0.406018	1.207574	1.660786
H	1.006125	1.336872	2.401307
O	1.748553	1.354581	-0.637723
H	2.098279	0.446061	-0.708249
H	0.947173	1.309575	0.835734
H	0.969418	1.354980	-1.227215
O	-0.596687	1.094320	-2.116574
H	-1.417605	1.467425	-1.706100
O	-0.496846	-1.436296	1.319955
H	-0.200186	-0.522457	1.492792
O	-2.307921	1.584502	1.661454
H	-1.330365	1.552913	1.693326
O	-0.297474	-1.585941	-1.458280
H	-0.475825	-0.665425	-1.733876
H	0.672052	-1.617007	-1.386261
O	1.945198	-2.603677	1.514043
H	1.828709	-3.524031	1.258338
H	1.030143	-2.235048	1.530838
O	-2.814291	2.017358	-0.959855
H	-3.474986	1.356874	-1.190607
H	-2.651680	1.878740	0.002792

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	0.985837
O1	H2	0.961672
H4	O15	0.980519
H5	O13	0.962088
H6	O17	0.963073
O7	H11	0.991949
O7	H8	0.961882
O9	H10	0.976059
O9	H12	0.977012
O13	H14	0.990759
O15	H16	0.976208
O17	H18	0.978585
O19	H20	0.977298
O19	H21	0.972693
O22	H23	0.962292
O22	H24	0.986659
O25	H27	0.986076
O25	H26	0.962291

Solvation input


CPCM Dielectric	-0.07097978Eh
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	-686.59155251	Eh
Nuclear Repulsion	601.14803165	Eh
Electronic Energy	-1287.73958416	Eh
One Electron Energy	-2144.56087503	Eh
Two Electron Energy	856.82129087	Eh
Potential Energy	-1368.86915735	Eh
Kinetic Energy	682.27760484	Eh
Virial Ratio	2.00632286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63151	0.00619	0.63770
y	-1.25865	0.25129	-1.00735
z	-1.03782	-0.01831	-1.05612
μ [Debye]			4.04842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59155251	Eh
Dispersion correction	-0.01042343	Eh
Final Single Point Energy	-686.52213755	Eh
CPCM Dielectric	-0.07097978	Eh
Nuclear Repulsion	601.14803165	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497117
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 )

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