/9H2O/9Agua-solo/basicity/water CONF130

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF130_orca
O	-4.411151	-0.210044	-0.299164
H	-5.153101	-0.604632	-0.771280
H	-4.540619	-0.485196	0.614569
H	0.601175	1.500586	1.559500
H	-2.417939	-2.338668	-1.377495
H	3.022425	-0.534409	1.154781
O	2.153746	-1.118745	-0.261667
H	2.594200	-1.719050	-0.871668
O	-0.144309	1.220283	0.886558
H	-0.301028	0.199625	1.000502
H	1.882032	-0.348765	-0.793492
H	0.255743	1.302542	-0.046735
O	-2.167990	-1.450802	-1.101551
H	-3.010503	-1.013346	-0.826228
O	1.707234	1.850462	2.445626
H	2.366677	1.118052	2.319770
O	3.383193	-0.149567	1.980026
H	4.241619	0.210160	1.738210
O	-0.405966	-1.287870	0.962978
H	-1.054865	-1.439280	0.239216
H	0.461055	-1.484842	0.561520
O	-0.898220	0.066149	-3.007412
H	-1.386703	-0.500776	-2.372852
H	-1.531015	0.746812	-3.251438
O	0.920492	1.143728	-1.442997
H	1.262287	1.958274	-1.824045
H	0.239921	0.791461	-2.078824
H	1.406995	1.772976	3.357661

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	H3	0.963005
O1	H2	0.963890
H4	O9	1.042673
H5	O13	0.962770
H6	O17	0.979432
O7	H8	0.962532
O7	H11	0.974441
O9	H12	1.018746
O9	H10	1.038887
O13	H14	0.988432
O15	H16	0.993544
O15	H28	0.963304
O17	H18	0.961652
O19	H20	0.983782
O19	H21	0.975547
O22	H24	0.960875
O22	H23	0.981166
O25	H26	0.962033
O25	H27	0.995763

Solvation input


CPCM Dielectric	-0.13970712Eh
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	-687.04145293	Eh
Nuclear Repulsion	599.25392828	Eh
Electronic Energy	-1286.29538121	Eh
One Electron Energy	-2127.38163415	Eh
Two Electron Energy	841.08625294	Eh
Potential Energy	-1369.68810579	Eh
Kinetic Energy	682.64665286	Eh
Virial Ratio	2.00643788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11751	-0.25777	-1.37528
y	-0.82948	0.35501	-0.47447
z	-1.66367	0.15308	-1.51059
μ [Debye]			5.33076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04145293	Eh
Dispersion correction	-0.01020004	Eh
Final Single Point Energy	-686.97405593	Eh
CPCM Dielectric	-0.13970712	Eh
Nuclear Repulsion	599.25392828	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF130_orca
O	-4.410080	-0.210670	-0.302529
H	-5.151811	-0.605404	-0.773120
H	-4.540975	-0.481885	0.612297
H	0.604191	1.502839	1.555617
H	-2.417143	-2.341041	-1.379429
H	3.019670	-0.532729	1.159306
O	2.153093	-1.120715	-0.259765
H	2.593639	-1.718932	-0.871678
O	-0.146055	1.222432	0.887117
H	-0.302912	0.201955	1.000873
H	1.885775	-0.346744	-0.787981
H	0.247035	1.304567	-0.049197
O	-2.166500	-1.453244	-1.103371
H	-3.006929	-1.015245	-0.823297
O	1.708481	1.848160	2.448220
H	2.372440	1.118409	2.320020
O	3.389819	-0.151067	1.982746
H	4.241420	0.217016	1.727825
O	-0.407060	-1.286960	0.962666
H	-1.061536	-1.436407	0.242303
H	0.457348	-1.485487	0.556966
O	-0.902739	0.066616	-3.006126
H	-1.388566	-0.502952	-2.371680
H	-1.534629	0.751135	-3.247723
O	0.921582	1.144504	-1.440652
H	1.264199	1.958563	-1.824515
H	0.247455	0.783110	-2.080358
H	1.406171	1.765299	3.359528

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	H3	0.963119
O1	H2	0.963035
H4	O9	1.043259
H5	O13	0.962919
H6	O17	0.980168
O7	H8	0.962487
O7	H11	0.974424
O9	H12	1.018798
O9	H10	1.038710
O13	H14	0.988234
O15	H16	0.994894
O15	H28	0.963711
O17	H18	0.962130
O19	H20	0.984681
O19	H21	0.975298
O22	H24	0.962403
O22	H23	0.981304
O25	H27	0.997134
O25	H26	0.963031

Solvation input


CPCM Dielectric	-0.13986878Eh
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	-687.04145794	Eh
Nuclear Repulsion	599.06779690	Eh
Electronic Energy	-1286.10925484	Eh
One Electron Energy	-2127.00606098	Eh
Two Electron Energy	840.89680614	Eh
Potential Energy	-1369.67278553	Eh
Kinetic Energy	682.63132759	Eh
Virial Ratio	2.00646049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12655	-0.25972	-1.38627
y	-0.81779	0.35472	-0.46307
z	-1.67888	0.15300	-1.52588
μ [Debye]			5.37065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04145794	Eh
Dispersion correction	-0.0101981	Eh
Final Single Point Energy	-686.97407083	Eh
CPCM Dielectric	-0.13986878	Eh
Nuclear Repulsion	599.0677969	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF130_orca
O	-4.410080	-0.210670	-0.302529
H	-5.151811	-0.605404	-0.773120
H	-4.540975	-0.481885	0.612297
H	0.604191	1.502839	1.555617
H	-2.417143	-2.341041	-1.379429
H	3.019670	-0.532729	1.159306
O	2.153093	-1.120715	-0.259765
H	2.593639	-1.718932	-0.871678
O	-0.146055	1.222432	0.887117
H	-0.302912	0.201955	1.000873
H	1.885775	-0.346744	-0.787981
H	0.247035	1.304567	-0.049197
O	-2.166500	-1.453244	-1.103371
H	-3.006929	-1.015245	-0.823297
O	1.708481	1.848160	2.448220
H	2.372440	1.118409	2.320020
O	3.389819	-0.151067	1.982746
H	4.241420	0.217016	1.727825
O	-0.407060	-1.286960	0.962666
H	-1.061536	-1.436407	0.242303
H	0.457348	-1.485487	0.556966
O	-0.902739	0.066616	-3.006126
H	-1.388566	-0.502952	-2.371680
H	-1.534629	0.751135	-3.247723
O	0.921582	1.144504	-1.440652
H	1.264199	1.958563	-1.824515
H	0.247455	0.783110	-2.080358
H	1.406171	1.765299	3.359528

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	H3	0.963119
O1	H2	0.963035
H4	O9	1.043259
H5	O13	0.962919
H6	O17	0.980168
O7	H8	0.962487
O7	H11	0.974424
O9	H12	1.018798
O9	H10	1.038710
O13	H14	0.988234
O15	H16	0.994894
O15	H28	0.963711
O17	H18	0.962130
O19	H20	0.984681
O19	H21	0.975298
O22	H24	0.962403
O22	H23	0.981304
O25	H27	0.997134
O25	H26	0.963031

Solvation input


CPCM Dielectric	-0.13986667Eh
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	-687.04140994	Eh
Nuclear Repulsion	599.06779690	Eh
Electronic Energy	-1286.10920684	Eh
One Electron Energy	-2127.00340071	Eh
Two Electron Energy	840.89419387	Eh
Potential Energy	-1369.66969793	Eh
Kinetic Energy	682.62828799	Eh
Virial Ratio	2.00646490

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12655	-0.25964	-1.38619
y	-0.81779	0.35456	-0.46323
z	-1.67888	0.15316	-1.52572
μ [Debye]			5.37032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04140994	Eh
Dispersion correction	-0.0101981	Eh
Final Single Point Energy	-686.97402282	Eh
CPCM Dielectric	-0.13986667	Eh
Nuclear Repulsion	599.0677969	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF130_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497339
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