/9H2O/9Agua-solo/water CONF158

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF158_orca
O	1.216297	-1.435943	0.988866
H	1.178847	-1.860487	0.098605
H	1.702225	-2.045831	1.553247
H	-2.812984	-2.510231	0.192586
H	-0.382416	-0.823669	1.593202
H	0.268576	-1.970056	-1.782382
O	1.528950	2.743822	1.644950
H	1.918890	2.108671	1.001255
O	-0.975641	2.148452	0.818370
H	-0.107697	2.448792	1.177004
H	1.593997	2.294556	2.494705
H	-1.596270	2.861851	0.994866
O	-1.239788	-0.438129	1.857297
H	-1.198599	0.487728	1.550143
O	-2.853805	-1.560748	0.034129
H	-2.295648	-1.163136	0.747360
O	1.151995	-2.337949	-1.552326
H	1.770719	-1.688222	-1.902374
O	0.019289	1.377790	-1.697906
H	-0.419702	1.713203	-0.894607
H	-0.397642	0.511233	-1.852502
O	-1.216169	-1.135044	-2.021962
H	-1.685628	-1.337683	-2.837765
H	-1.859617	-1.305540	-1.286817
O	2.327898	0.888907	-0.205686
H	1.578652	1.036933	-0.820775
H	2.066083	0.093640	0.290906

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	0.987018
O1	H3	0.962609
H4	O15	0.963480
H5	O13	0.976460
H6	O17	0.984226
O7	H8	0.984791
O7	H11	0.963408
O9	H10	0.985976
O9	H12	0.961909
O13	H14	0.976346
O15	H16	0.989107
O17	H18	0.963067
O19	H20	0.974938
O19	H21	0.973988
O22	H23	0.962803
O22	H24	0.991732
O25	H27	0.973448
O25	H26	0.980620

Solvation input


CPCM Dielectric	-0.07299210Eh
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	-686.59200554	Eh
Nuclear Repulsion	605.36092172	Eh
Electronic Energy	-1291.95292726	Eh
One Electron Energy	-2152.88322622	Eh
Two Electron Energy	860.93029896	Eh
Potential Energy	-1368.86661611	Eh
Kinetic Energy	682.27461058	Eh
Virial Ratio	2.00632794

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49631	-0.17105	-0.66737
y	-1.37386	-0.19311	-1.56698
z	0.48709	0.01261	0.49970
μ [Debye]			4.51160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59200554	Eh
Dispersion correction	-0.01048643	Eh
Final Single Point Energy	-686.523109	Eh
CPCM Dielectric	-0.0729921	Eh
Nuclear Repulsion	605.36092172	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF158_orca
O	1.216075	-1.432944	0.992221
H	1.178845	-1.859350	0.102854
H	1.708383	-2.038842	1.554621
H	-2.810341	-2.508663	0.192913
H	-0.380791	-0.821944	1.595445
H	0.269589	-1.970363	-1.784037
O	1.527911	2.737631	1.643962
H	1.915207	2.101395	0.999825
O	-0.977137	2.147130	0.820872
H	-0.108106	2.448994	1.176516
H	1.598417	2.291282	2.493746
H	-1.598018	2.861081	0.995245
O	-1.239649	-0.437913	1.857812
H	-1.197403	0.488076	1.551540
O	-2.850663	-1.560777	0.030728
H	-2.296324	-1.159657	0.745914
O	1.149668	-2.340063	-1.546404
H	1.773603	-1.698127	-1.901997
O	0.018843	1.378786	-1.694732
H	-0.427513	1.719737	-0.898475
H	-0.407673	0.517495	-1.855946
O	-1.213831	-1.134229	-2.024246
H	-1.682939	-1.334120	-2.840472
H	-1.857109	-1.305256	-1.288693
O	2.327405	0.888623	-0.205890
H	1.574814	1.036188	-0.816338
H	2.069550	0.088740	0.285408

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	0.987006
O1	H3	0.962171
H4	O15	0.962506
H5	O13	0.976705
H6	O17	0.983711
O7	H8	0.984737
O7	H11	0.962461
O9	H10	0.986316
O9	H12	0.962094
O13	H14	0.976239
O15	H16	0.989788
O17	H18	0.963236
O19	H20	0.974426
O19	H21	0.974540
O22	H23	0.962416
O22	H24	0.992016
O25	H27	0.973486
O25	H26	0.980212

Solvation input


CPCM Dielectric	-0.07266580Eh
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	-686.59206631	Eh
Nuclear Repulsion	605.57170935	Eh
Electronic Energy	-1292.16377565	Eh
One Electron Energy	-2153.33192501	Eh
Two Electron Energy	861.16814935	Eh
Potential Energy	-1368.87362501	Eh
Kinetic Energy	682.28155870	Eh
Virial Ratio	2.00631778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49530	-0.16988	-0.66518
y	-1.36159	-0.19657	-1.55816
z	0.46564	0.00952	0.47516
μ [Debye]			4.47249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59206631	Eh
Dispersion correction	-0.01048651	Eh
Final Single Point Energy	-686.52312389	Eh
CPCM Dielectric	-0.0726658	Eh
Nuclear Repulsion	605.57170935	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF158_orca
O	1.216075	-1.432944	0.992221
H	1.178845	-1.859350	0.102854
H	1.708383	-2.038842	1.554621
H	-2.810341	-2.508663	0.192913
H	-0.380791	-0.821944	1.595445
H	0.269589	-1.970363	-1.784037
O	1.527911	2.737631	1.643962
H	1.915207	2.101395	0.999825
O	-0.977137	2.147130	0.820872
H	-0.108106	2.448994	1.176516
H	1.598417	2.291282	2.493746
H	-1.598018	2.861081	0.995245
O	-1.239649	-0.437913	1.857812
H	-1.197403	0.488076	1.551540
O	-2.850663	-1.560777	0.030728
H	-2.296324	-1.159657	0.745914
O	1.149668	-2.340063	-1.546404
H	1.773603	-1.698127	-1.901997
O	0.018843	1.378786	-1.694732
H	-0.427513	1.719737	-0.898475
H	-0.407673	0.517495	-1.855946
O	-1.213831	-1.134229	-2.024246
H	-1.682939	-1.334120	-2.840472
H	-1.857109	-1.305256	-1.288693
O	2.327405	0.888623	-0.205890
H	1.574814	1.036188	-0.816338
H	2.069550	0.088740	0.285408

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	0.987006
O1	H3	0.962171
H4	O15	0.962506
H5	O13	0.976705
H6	O17	0.983711
O7	H8	0.984737
O7	H11	0.962461
O9	H10	0.986316
O9	H12	0.962094
O13	H14	0.976239
O15	H16	0.989788
O17	H18	0.963236
O19	H20	0.974426
O19	H21	0.974540
O22	H23	0.962416
O22	H24	0.992016
O25	H27	0.973486
O25	H26	0.980212

Solvation input


CPCM Dielectric	-0.07266744Eh
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	-686.59205048	Eh
Nuclear Repulsion	605.57170935	Eh
Electronic Energy	-1292.16375982	Eh
One Electron Energy	-2153.33118243	Eh
Two Electron Energy	861.16742261	Eh
Potential Energy	-1368.87264391	Eh
Kinetic Energy	682.28059343	Eh
Virial Ratio	2.00631918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49530	-0.16987	-0.66517
y	-1.36159	-0.19683	-1.55843
z	0.46564	0.00962	0.47526
μ [Debye]			4.47315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59205048	Eh
Dispersion correction	-0.01048651	Eh
Final Single Point Energy	-686.52310806	Eh
CPCM Dielectric	-0.07266744	Eh
Nuclear Repulsion	605.57170935	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF158_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497160
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