/9H2O/9Agua-solo/basicity/water CONF6

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF6_orca
O	-2.112382	-0.956153	-0.109923
H	-2.335651	0.000131	-0.038046
H	-2.932133	-1.441562	0.025889
H	2.249772	0.434646	0.284880
H	-0.928214	2.542201	2.803544
H	0.961184	-1.972674	-1.410227
O	-2.331444	1.717447	0.125907
H	-3.143799	2.207823	-0.035977
O	1.400394	0.851518	0.685509
H	0.860873	0.052022	1.048287
H	-2.111266	1.840958	1.080983
H	0.847873	1.231554	-0.114597
O	-1.587586	1.844927	2.707879
H	-1.079344	1.028165	2.775953
O	3.378886	-0.360272	-0.370957
H	2.872906	-1.173973	-0.600498
O	1.629309	-2.375902	-0.816832
H	1.821155	-3.246435	-1.180610
O	0.134751	-1.238835	1.425948
H	-0.737039	-1.171351	0.977645
H	0.632607	-1.863452	0.871648
O	-0.320829	-0.990459	-2.176769
H	-1.055194	-1.081575	-1.533483
H	-0.680359	-1.266144	-3.025961
O	0.033799	1.668384	-1.259290
H	-0.846448	1.817870	-0.851713
H	-0.070750	0.835477	-1.759048
H	3.986139	-0.631615	0.325788

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.984629
O1	H3	0.962319
H4	O9	1.027487
H5	O13	0.964424
H6	O17	0.980358
O7	H11	0.987878
O7	H8	0.962598
O9	H10	1.030478
O9	H12	1.043971
O13	H14	0.964388
O15	H28	0.963243
O15	H16	0.985299
O17	H18	0.962791
O19	H21	0.972243
O19	H20	0.982623
O22	H24	0.962492
O22	H23	0.980516
O25	H27	0.976946
O25	H26	0.981478

Solvation input


CPCM Dielectric	-0.13893013Eh
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	-687.04779925	Eh
Nuclear Repulsion	631.46791710	Eh
Electronic Energy	-1318.51571635	Eh
One Electron Energy	-2190.42303807	Eh
Two Electron Energy	871.90732173	Eh
Potential Energy	-1369.63132255	Eh
Kinetic Energy	682.58352331	Eh
Virial Ratio	2.00654026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78883	0.23146	-1.55737
y	-1.81748	0.26598	-1.55149
z	-0.66342	0.22544	-0.43798
μ [Debye]			5.69746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04779925	Eh
Dispersion correction	-0.01149734	Eh
Final Single Point Energy	-686.97620582	Eh
CPCM Dielectric	-0.13893013	Eh
Nuclear Repulsion	631.4679171	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF6_orca
O	-2.112511	-0.956466	-0.110135
H	-2.336354	-0.000545	-0.038581
H	-2.932449	-1.442297	0.023887
H	2.248980	0.434195	0.288996
H	-0.920940	2.541246	2.794076
H	0.960125	-1.973732	-1.406596
O	-2.331234	1.716749	0.127772
H	-3.143186	2.207735	-0.033739
O	1.398546	0.851443	0.687263
H	0.857504	0.052139	1.047350
H	-2.108357	1.842496	1.081108
H	0.848936	1.231208	-0.114796
O	-1.585691	1.849357	2.708726
H	-1.083259	1.030478	2.781267
O	3.377228	-0.359094	-0.369909
H	2.872557	-1.172872	-0.602581
O	1.630325	-2.377838	-0.816009
H	1.826080	-3.243930	-1.186655
O	0.133392	-1.240164	1.426518
H	-0.737779	-1.172929	0.976795
H	0.631397	-1.864150	0.872082
O	-0.319803	-0.989519	-2.176489
H	-1.053796	-1.084303	-1.533285
H	-0.679069	-1.263417	-3.026416
O	0.031735	1.667848	-1.258519
H	-0.849655	1.816056	-0.852677
H	-0.071029	0.835246	-1.759456
H	3.985530	-0.632200	0.325916

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.984383
O1	H3	0.962441
H4	O9	1.027595
H5	O13	0.963270
H6	O17	0.980440
O7	H11	0.987085
O7	H8	0.962507
O9	H10	1.030182
O9	H12	1.043835
O13	H14	0.963464
O15	H28	0.963738
O15	H16	0.985426
O17	H18	0.962192
O19	H21	0.971991
O19	H20	0.982706
O22	H24	0.962532
O22	H23	0.980531
O25	H27	0.977100
O25	H26	0.981591

Solvation input


CPCM Dielectric	-0.13898442Eh
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	-687.04778396	Eh
Nuclear Repulsion	631.47241738	Eh
Electronic Energy	-1318.52020134	Eh
One Electron Energy	-2190.42460757	Eh
Two Electron Energy	871.90440623	Eh
Potential Energy	-1369.63737171	Eh
Kinetic Energy	682.58958776	Eh
Virial Ratio	2.00653130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78134	0.23195	-1.54939
y	-1.82173	0.26583	-1.55590
z	-0.68336	0.22565	-0.45771
μ [Debye]			5.70119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04778396	Eh
Dispersion correction	-0.01149785	Eh
Final Single Point Energy	-686.97620696	Eh
CPCM Dielectric	-0.13898442	Eh
Nuclear Repulsion	631.47241738	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF6_orca
O	-2.112511	-0.956466	-0.110135
H	-2.336354	-0.000545	-0.038581
H	-2.932449	-1.442297	0.023887
H	2.248980	0.434195	0.288996
H	-0.920940	2.541246	2.794076
H	0.960125	-1.973732	-1.406596
O	-2.331234	1.716749	0.127772
H	-3.143186	2.207735	-0.033739
O	1.398546	0.851443	0.687263
H	0.857504	0.052139	1.047350
H	-2.108357	1.842496	1.081108
H	0.848936	1.231208	-0.114796
O	-1.585691	1.849357	2.708726
H	-1.083259	1.030478	2.781267
O	3.377228	-0.359094	-0.369909
H	2.872557	-1.172872	-0.602581
O	1.630325	-2.377838	-0.816009
H	1.826080	-3.243930	-1.186655
O	0.133392	-1.240164	1.426518
H	-0.737779	-1.172929	0.976795
H	0.631397	-1.864150	0.872082
O	-0.319803	-0.989519	-2.176489
H	-1.053796	-1.084303	-1.533285
H	-0.679069	-1.263417	-3.026416
O	0.031735	1.667848	-1.258519
H	-0.849655	1.816056	-0.852677
H	-0.071029	0.835246	-1.759456
H	3.985530	-0.632200	0.325916

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.984383
O1	H3	0.962441
H4	O9	1.027595
H5	O13	0.963270
H6	O17	0.980440
O7	H11	0.987085
O7	H8	0.962507
O9	H10	1.030182
O9	H12	1.043835
O13	H14	0.963464
O15	H28	0.963738
O15	H16	0.985426
O17	H18	0.962192
O19	H21	0.971991
O19	H20	0.982706
O22	H24	0.962532
O22	H23	0.980531
O25	H27	0.977100
O25	H26	0.981591

Solvation input


CPCM Dielectric	-0.13898468Eh
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	-687.04776640	Eh
Nuclear Repulsion	631.47241738	Eh
Electronic Energy	-1318.52018378	Eh
One Electron Energy	-2190.42349047	Eh
Two Electron Energy	871.90330670	Eh
Potential Energy	-1369.63624511	Eh
Kinetic Energy	682.58847872	Eh
Virial Ratio	2.00653291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78134	0.23193	-1.54941
y	-1.82173	0.26571	-1.55603
z	-0.68336	0.22584	-0.45752
μ [Debye]			5.70135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0477664	Eh
Dispersion correction	-0.01149785	Eh
Final Single Point Energy	-686.9761894	Eh
CPCM Dielectric	-0.13898468	Eh
Nuclear Repulsion	631.47241738	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497438
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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