/9H2O/9Agua-solo/water CONF220

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF220_orca
O	1.389238	0.425850	0.148015
H	0.424183	0.561750	0.295881
H	1.432169	-0.244236	-0.570998
H	-1.224591	1.878727	0.267971
H	0.043023	-1.547982	2.197377
H	0.921441	-1.143579	-2.490056
O	1.801397	-1.259475	2.272183
H	1.760100	-0.613890	1.534349
O	-2.267859	-0.587766	-1.618286
H	-3.195698	-0.709802	-1.403182
H	2.167550	-2.051835	1.870096
H	-1.829424	-1.394809	-1.281682
O	-0.917631	-1.624652	2.011866
H	-1.168185	-0.731021	1.739027
O	-1.287238	0.924254	0.490035
H	-1.661302	0.483908	-0.300035
O	1.344060	-1.563671	-1.735543
H	0.617854	-2.054934	-1.301696
O	-0.849849	3.547241	-0.197435
H	0.105318	3.422688	-0.392410
H	-1.261328	3.638853	-1.061557
O	-0.839130	-2.645579	-0.474558
H	-0.872451	-2.343383	0.466948
H	-1.133726	-3.561583	-0.476539
O	1.801589	3.014252	-0.668575
H	2.275529	3.432498	0.057076
H	1.744409	2.068258	-0.413476

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	0.983788
O1	H2	0.985730
H4	O15	0.981965
H5	O13	0.981401
H6	O17	0.961444
O7	H8	0.981267
O7	H11	0.961029
O9	H10	0.960233
O9	H12	0.978185
O13	H14	0.967365
O15	H16	0.978795
O17	H18	0.978232
O19	H21	0.961465
O19	H20	0.982788
O22	H23	0.989377
O22	H24	0.962213
O25	H26	0.962350
O25	H27	0.981453

Solvation input


CPCM Dielectric	-0.07318580Eh
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	-686.58993196	Eh
Nuclear Repulsion	595.55882477	Eh
Electronic Energy	-1282.14875673	Eh
One Electron Energy	-2132.98120505	Eh
Two Electron Energy	850.83244833	Eh
Potential Energy	-1368.88271899	Eh
Kinetic Energy	682.29278704	Eh
Virial Ratio	2.00629810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00240	0.00992	-0.99248
y	-1.14140	-0.25624	-1.39764
z	-1.43025	-0.15343	-1.58368
μ [Debye]			5.93196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58993196	Eh
Dispersion correction	-0.01035873	Eh
Final Single Point Energy	-686.52122839	Eh
CPCM Dielectric	-0.0731858	Eh
Nuclear Repulsion	595.55882477	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF220_orca
O	1.390388	0.425778	0.149104
H	0.425313	0.563019	0.297061
H	1.432404	-0.242984	-0.571482
H	-1.223921	1.878427	0.268666
H	0.042384	-1.548497	2.198690
H	0.928138	-1.144348	-2.492881
O	1.802411	-1.261334	2.273973
H	1.759700	-0.613078	1.537770
O	-2.271131	-0.586033	-1.619234
H	-3.197890	-0.711600	-1.394796
H	2.167247	-2.054039	1.868791
H	-1.826983	-1.392358	-1.287367
O	-0.918270	-1.626050	2.012120
H	-1.169596	-0.731984	1.740534
O	-1.286960	0.923522	0.489702
H	-1.663479	0.484433	-0.300259
O	1.345959	-1.563856	-1.734219
H	0.616443	-2.054518	-1.304112
O	-0.850873	3.547277	-0.198378
H	0.105669	3.425917	-0.388622
H	-1.258993	3.637126	-1.064823
O	-0.840271	-2.644665	-0.474467
H	-0.873563	-2.343435	0.467694
H	-1.133116	-3.561231	-0.477753
O	1.800222	3.013178	-0.671311
H	2.273830	3.433322	0.053174
H	1.744379	2.068118	-0.412770

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	0.983998
O1	H2	0.985949
H4	O15	0.982178
H5	O13	0.981672
H6	O17	0.962356
O7	H8	0.981863
O7	H11	0.962112
O9	H10	0.961781
O9	H12	0.978552
O13	H14	0.967614
O15	H16	0.979083
O17	H18	0.978741
O19	H21	0.961957
O19	H20	0.982799
O22	H23	0.989705
O22	H24	0.962217
O25	H26	0.962135
O25	H27	0.981377

Solvation input


CPCM Dielectric	-0.07314563Eh
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	-686.58987076	Eh
Nuclear Repulsion	595.38944845	Eh
Electronic Energy	-1281.97931921	Eh
One Electron Energy	-2132.65131286	Eh
Two Electron Energy	850.67199365	Eh
Potential Energy	-1368.86483865	Eh
Kinetic Energy	682.27496789	Eh
Virial Ratio	2.00632429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99466	0.00938	-0.98528
y	-1.13479	-0.25603	-1.39082
z	-1.42922	-0.15351	-1.58273
μ [Debye]			5.91217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58987076	Eh
Dispersion correction	-0.01035274	Eh
Final Single Point Energy	-686.52119496	Eh
CPCM Dielectric	-0.07314563	Eh
Nuclear Repulsion	595.38944845	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF220_orca
O	1.390994	0.426873	0.150449
H	0.425292	0.562373	0.296627
H	1.435580	-0.243186	-0.569113
H	-1.223811	1.878850	0.267982
H	0.041133	-1.551505	2.199055
H	0.931713	-1.144267	-2.494365
O	1.801850	-1.261907	2.275462
H	1.760969	-0.614962	1.537711
O	-2.273012	-0.584493	-1.618832
H	-3.200120	-0.708628	-1.391990
H	2.167041	-2.056181	1.872443
H	-1.830453	-1.390789	-1.284876
O	-0.919604	-1.628285	2.012106
H	-1.170349	-0.733535	1.741815
O	-1.287141	0.924126	0.490148
H	-1.663461	0.484346	-0.299758
O	1.349207	-1.562952	-1.734618
H	0.619304	-2.052615	-1.303272
O	-0.849358	3.548594	-0.198420
H	0.105270	3.423417	-0.394831
H	-1.262549	3.637446	-1.062822
O	-0.839376	-2.643386	-0.475366
H	-0.874198	-2.343053	0.467375
H	-1.131575	-3.560148	-0.480512
O	1.800430	3.013557	-0.673957
H	2.272326	3.432096	0.052410
H	1.743326	2.068351	-0.416032

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	0.984244
O1	H2	0.986057
H4	O15	0.982276
H5	O13	0.981764
H6	O17	0.962712
O7	H8	0.982082
O7	H11	0.962632
O9	H10	0.962495
O9	H12	0.978518
O13	H14	0.967733
O15	H16	0.979273
O17	H18	0.979075
O19	H21	0.962191
O19	H20	0.982630
O22	H23	0.990037
O22	H24	0.962216
O25	H26	0.962013
O25	H27	0.981428

Solvation input


CPCM Dielectric	-0.07325641Eh
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	-686.58983298	Eh
Nuclear Repulsion	595.23617255	Eh
Electronic Energy	-1281.82600553	Eh
One Electron Energy	-2132.34560947	Eh
Two Electron Energy	850.51960394	Eh
Potential Energy	-1368.86024869	Eh
Kinetic Energy	682.27041571	Eh
Virial Ratio	2.00633095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00095	0.00972	-0.99122
y	-1.14553	-0.25597	-1.40150
z	-1.42841	-0.15203	-1.58044
μ [Debye]			5.93089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58983298	Eh
Dispersion correction	-0.010348	Eh
Final Single Point Energy	-686.52119697	Eh
CPCM Dielectric	-0.07325641	Eh
Nuclear Repulsion	595.23617255	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF220_orca
O	1.390994	0.426873	0.150449
H	0.425292	0.562373	0.296627
H	1.435580	-0.243186	-0.569113
H	-1.223811	1.878850	0.267982
H	0.041133	-1.551505	2.199055
H	0.931713	-1.144267	-2.494365
O	1.801850	-1.261907	2.275462
H	1.760969	-0.614962	1.537711
O	-2.273012	-0.584493	-1.618832
H	-3.200120	-0.708628	-1.391990
H	2.167041	-2.056181	1.872443
H	-1.830453	-1.390789	-1.284876
O	-0.919604	-1.628285	2.012106
H	-1.170349	-0.733535	1.741815
O	-1.287141	0.924126	0.490148
H	-1.663461	0.484346	-0.299758
O	1.349207	-1.562952	-1.734618
H	0.619304	-2.052615	-1.303272
O	-0.849358	3.548594	-0.198420
H	0.105270	3.423417	-0.394831
H	-1.262549	3.637446	-1.062822
O	-0.839376	-2.643386	-0.475366
H	-0.874198	-2.343053	0.467375
H	-1.131575	-3.560148	-0.480512
O	1.800430	3.013557	-0.673957
H	2.272326	3.432096	0.052410
H	1.743326	2.068351	-0.416032

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	0.984244
O1	H2	0.986057
H4	O15	0.982276
H5	O13	0.981764
H6	O17	0.962712
O7	H8	0.982082
O7	H11	0.962632
O9	H10	0.962495
O9	H12	0.978518
O13	H14	0.967733
O15	H16	0.979273
O17	H18	0.979075
O19	H21	0.962191
O19	H20	0.982630
O22	H23	0.990037
O22	H24	0.962216
O25	H26	0.962013
O25	H27	0.981428

Solvation input


CPCM Dielectric	-0.07325544Eh
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	-686.58985355	Eh
Nuclear Repulsion	595.23617255	Eh
Electronic Energy	-1281.82602610	Eh
One Electron Energy	-2132.34683650	Eh
Two Electron Energy	850.52081040	Eh
Potential Energy	-1368.86167812	Eh
Kinetic Energy	682.27182458	Eh
Virial Ratio	2.00632890

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00095	0.00979	-0.99115
y	-1.14553	-0.25601	-1.40154
z	-1.42841	-0.15202	-1.58043
μ [Debye]			5.93087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58985355	Eh
Dispersion correction	-0.010348	Eh
Final Single Point Energy	-686.52121753	Eh
CPCM Dielectric	-0.07325544	Eh
Nuclear Repulsion	595.23617255	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF220_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497210
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 )

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