/9H2O/9Agua-solo/water CONF49

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF49_orca
O	2.234218	-1.106757	-0.212598
H	2.428863	-0.153720	-0.072988
H	3.065724	-1.517832	-0.466932
H	-2.701163	0.442135	-0.155576
H	-2.437377	-1.577751	0.312153
H	-0.689688	-1.725402	-1.114521
O	2.481337	1.549846	0.240955
H	2.030603	2.018348	-0.500859
O	-1.114389	1.170591	-0.714675
H	-0.765673	0.345007	-1.122058
H	3.317707	2.002858	0.382653
H	-0.731728	1.170922	0.194060
O	-1.774923	-2.304951	0.290137
H	-2.276055	-3.125602	0.264449
O	-3.406243	-0.115328	0.237070
H	-3.428560	0.157661	1.162409
O	-0.123077	-1.201572	-1.708594
H	0.747333	-1.197231	-1.266831
O	1.004344	2.671247	-1.728543
H	1.260285	2.197906	-2.526763
H	0.176562	2.233429	-1.439624
O	0.412429	-1.623924	1.908990
H	-0.368037	-1.932359	1.412746
H	1.120274	-1.585219	1.242878
O	0.075032	1.126531	1.758530
H	0.950742	1.378524	1.423308
H	0.146876	0.156315	1.885271

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	H2	0.982679
O1	H3	0.961806
H4	O15	0.980854
H5	O13	0.983946
H6	O17	0.973842
O7	H8	0.986379
O7	H11	0.961672
O9	H12	0.986017
O9	H10	0.984456
O13	H14	0.961905
O15	H16	0.965025
O17	H18	0.976108
O19	H20	0.962659
O19	H21	0.979991
O22	H24	0.972753
O22	H23	0.974945
O25	H27	0.981093
O25	H26	0.970949

Solvation input


CPCM Dielectric	-0.07155933Eh
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	-686.59619933	Eh
Nuclear Repulsion	613.19423680	Eh
Electronic Energy	-1299.79043613	Eh
One Electron Energy	-2168.40505040	Eh
Two Electron Energy	868.61461427	Eh
Potential Energy	-1368.83988684	Eh
Kinetic Energy	682.24368751	Eh
Virial Ratio	2.00637970

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88882	0.18970	2.07852
y	-0.86847	0.01117	-0.85730
z	-0.44013	-0.11131	-0.55143
μ [Debye]			5.88430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59619933	Eh
Dispersion correction	-0.01102282	Eh
Final Single Point Energy	-686.52372282	Eh
CPCM Dielectric	-0.07155933	Eh
Nuclear Repulsion	613.1942368	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF49_orca
O	2.234599	-1.107102	-0.212674
H	2.430653	-0.154531	-0.070917
H	3.065447	-1.518021	-0.469289
H	-2.696660	0.436347	-0.150826
H	-2.440353	-1.578881	0.301318
H	-0.690019	-1.725920	-1.112188
O	2.480433	1.550765	0.240758
H	2.031646	2.014321	-0.505032
O	-1.114965	1.170877	-0.711244
H	-0.758824	0.349492	-1.121296
H	3.317863	2.003361	0.379421
H	-0.729498	1.171181	0.196212
O	-1.776107	-2.304839	0.293733
H	-2.275723	-3.126276	0.265748
O	-3.406073	-0.116425	0.236698
H	-3.436802	0.158893	1.159031
O	-0.124968	-1.201113	-1.707214
H	0.746234	-1.197965	-1.267114
O	1.002569	2.673257	-1.727055
H	1.261058	2.204884	-2.527331
H	0.177665	2.228289	-1.441904
O	0.413065	-1.624851	1.910733
H	-0.368620	-1.929067	1.414127
H	1.118833	-1.583923	1.242552
O	0.075512	1.125887	1.760038
H	0.949966	1.379199	1.422617
H	0.148490	0.155838	1.886151

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	H2	0.982814
O1	H3	0.961777
H4	O15	0.979285
H5	O13	0.984020
H6	O17	0.974044
O7	H8	0.986152
O7	H11	0.961956
O9	H12	0.985932
O9	H10	0.984709
O13	H14	0.961851
O15	H16	0.963038
O17	H18	0.976059
O19	H20	0.962617
O19	H21	0.979681
O22	H24	0.972754
O22	H23	0.974780
O25	H27	0.980931
O25	H26	0.970922

Solvation input


CPCM Dielectric	-0.07178536Eh
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	-686.59619606	Eh
Nuclear Repulsion	613.18690653	Eh
Electronic Energy	-1299.78310259	Eh
One Electron Energy	-2168.37813963	Eh
Two Electron Energy	868.59503704	Eh
Potential Energy	-1368.84803541	Eh
Kinetic Energy	682.25183935	Eh
Virial Ratio	2.00636767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90047	0.19007	2.09054
y	-0.87039	0.01293	-0.85746
z	-0.47134	-0.11095	-0.58229
μ [Debye]			5.93098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59619606	Eh
Dispersion correction	-0.011023	Eh
Final Single Point Energy	-686.52372701	Eh
CPCM Dielectric	-0.07178536	Eh
Nuclear Repulsion	613.18690653	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF49_orca
O	2.234599	-1.107102	-0.212674
H	2.430653	-0.154531	-0.070917
H	3.065447	-1.518021	-0.469289
H	-2.696660	0.436347	-0.150826
H	-2.440353	-1.578881	0.301318
H	-0.690019	-1.725920	-1.112188
O	2.480433	1.550765	0.240758
H	2.031646	2.014321	-0.505032
O	-1.114965	1.170877	-0.711244
H	-0.758824	0.349492	-1.121296
H	3.317863	2.003361	0.379421
H	-0.729498	1.171181	0.196212
O	-1.776107	-2.304839	0.293733
H	-2.275723	-3.126276	0.265748
O	-3.406073	-0.116425	0.236698
H	-3.436802	0.158893	1.159031
O	-0.124968	-1.201113	-1.707214
H	0.746234	-1.197965	-1.267114
O	1.002569	2.673257	-1.727055
H	1.261058	2.204884	-2.527331
H	0.177665	2.228289	-1.441904
O	0.413065	-1.624851	1.910733
H	-0.368620	-1.929067	1.414127
H	1.118833	-1.583923	1.242552
O	0.075512	1.125887	1.760038
H	0.949966	1.379199	1.422617
H	0.148490	0.155838	1.886151

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	H2	0.982814
O1	H3	0.961777
H4	O15	0.979285
H5	O13	0.984020
H6	O17	0.974044
O7	H8	0.986152
O7	H11	0.961956
O9	H12	0.985932
O9	H10	0.984709
O13	H14	0.961851
O15	H16	0.963038
O17	H18	0.976059
O19	H20	0.962617
O19	H21	0.979681
O22	H24	0.972754
O22	H23	0.974780
O25	H27	0.980931
O25	H26	0.970922

Solvation input


CPCM Dielectric	-0.07178557Eh
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	-686.59618510	Eh
Nuclear Repulsion	613.18690653	Eh
Electronic Energy	-1299.78309164	Eh
One Electron Energy	-2168.37754679	Eh
Two Electron Energy	868.59445515	Eh
Potential Energy	-1368.84728512	Eh
Kinetic Energy	682.25110002	Eh
Virial Ratio	2.00636875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90047	0.18993	2.09040
y	-0.87039	0.01302	-0.85738
z	-0.47134	-0.11070	-0.58204
μ [Debye]			5.93041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5961851	Eh
Dispersion correction	-0.011023	Eh
Final Single Point Energy	-686.52371606	Eh
CPCM Dielectric	-0.07178557	Eh
Nuclear Repulsion	613.18690653	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497238
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