/9H2O/9Agua-solo/water CONF127

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF127_orca
O	1.200345	-2.061664	-0.498642
H	0.969341	-1.294083	-1.066230
H	0.610215	-1.987956	0.270521
H	-2.301124	0.837101	-0.021504
H	2.613233	-1.388912	0.333263
H	-2.363411	0.114152	-2.958417
O	1.401226	0.486402	2.301809
H	2.149047	0.030760	1.862751
O	-2.394180	-0.836786	0.165871
H	-2.020704	-1.125806	-0.675740
H	1.090080	1.125654	1.632008
H	-1.699464	-1.058443	0.824623
O	3.310335	-0.947268	0.868696
H	3.610393	-1.626777	1.479994
O	-2.143447	1.783309	-0.267910
H	-2.822645	2.294234	0.182642
O	-1.839735	0.921790	-2.961124
H	-2.056730	1.345715	-2.112075
O	0.732606	0.207840	-1.968735
H	0.765354	0.859472	-1.244610
H	-0.147015	0.350015	-2.366715
O	-0.355570	-1.466971	1.819441
H	-0.434106	-2.051203	2.579370
H	0.259412	-0.736261	2.085562
O	0.500597	2.030387	0.188336
H	-0.479652	2.035897	0.101516
H	0.785060	2.934256	0.021735

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	0.982191
O1	H3	0.972264
H4	O15	0.990398
H5	O13	0.983712
H6	O17	0.962561
O7	H8	0.979601
O7	H11	0.976774
O9	H12	0.982709
O9	H10	0.965052
O13	H14	0.962004
O15	H16	0.961952
O17	H18	0.973490
O19	H20	0.974707
O19	H21	0.975876
O22	H24	0.991444
O22	H23	0.961762
O25	H27	0.962109
O25	H26	0.984102

Solvation input


CPCM Dielectric	-0.08098417Eh
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	-686.58971661	Eh
Nuclear Repulsion	604.01404791	Eh
Electronic Energy	-1290.60376452	Eh
One Electron Energy	-2149.94349364	Eh
Two Electron Energy	859.33972912	Eh
Potential Energy	-1368.85896182	Eh
Kinetic Energy	682.26924521	Eh
Virial Ratio	2.00633250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91199	-0.47674	-2.38873
y	0.35270	0.29372	0.64642
z	1.35942	0.10499	1.46441
μ [Debye]			7.30890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58971661	Eh
Dispersion correction	-0.0106004	Eh
Final Single Point Energy	-686.5214495	Eh
CPCM Dielectric	-0.08098417	Eh
Nuclear Repulsion	604.01404791	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF127_orca
O	1.201439	-2.059636	-0.499144
H	0.971096	-1.290010	-1.063742
H	0.610101	-1.985523	0.269228
H	-2.299954	0.838173	-0.023153
H	2.613928	-1.388075	0.332345
H	-2.362132	0.109871	-2.950720
O	1.400604	0.484534	2.301975
H	2.148862	0.029336	1.862837
O	-2.394260	-0.835625	0.166702
H	-2.023249	-1.122444	-0.675032
H	1.089638	1.123241	1.631249
H	-1.699099	-1.061238	0.823004
O	3.310637	-0.947298	0.868449
H	3.609962	-1.628155	1.478399
O	-2.143967	1.784912	-0.268556
H	-2.825646	2.295261	0.179646
O	-1.839226	0.917618	-2.958331
H	-2.055446	1.345184	-2.111458
O	0.733482	0.209170	-1.970567
H	0.766177	0.861941	-1.247918
H	-0.147452	0.347407	-2.365125
O	-0.356286	-1.467098	1.818331
H	-0.434886	-2.051202	2.578558
H	0.256914	-0.735021	2.085165
O	0.501051	2.029307	0.188420
H	-0.479429	2.037185	0.101807
H	0.786673	2.933274	0.023789

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	0.981913
O1	H3	0.972404
H4	O15	0.990388
H5	O13	0.983410
H6	O17	0.962260
O7	H8	0.979764
O7	H11	0.976995
O9	H12	0.982284
O9	H10	0.963551
O13	H14	0.961874
O15	H16	0.962303
O17	H18	0.973015
O19	H20	0.974372
O19	H21	0.975105
O22	H24	0.991540
O22	H23	0.961925
O25	H27	0.962206
O25	H26	0.984330

Solvation input


CPCM Dielectric	-0.08108648Eh
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	-686.58975647	Eh
Nuclear Repulsion	604.12010432	Eh
Electronic Energy	-1290.70986079	Eh
One Electron Energy	-2150.14547919	Eh
Two Electron Energy	859.43561840	Eh
Potential Energy	-1368.86672497	Eh
Kinetic Energy	682.27696850	Eh
Virial Ratio	2.00632117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91517	-0.47617	-2.39134
y	0.35578	0.29373	0.64951
z	1.36034	0.10521	1.46555
μ [Debye]			7.31765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58975647	Eh
Dispersion correction	-0.01060448	Eh
Final Single Point Energy	-686.52145947	Eh
CPCM Dielectric	-0.08108648	Eh
Nuclear Repulsion	604.12010432	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF127_orca
O	1.201439	-2.059636	-0.499144
H	0.971096	-1.290010	-1.063742
H	0.610101	-1.985523	0.269228
H	-2.299954	0.838173	-0.023153
H	2.613928	-1.388075	0.332345
H	-2.362132	0.109871	-2.950720
O	1.400604	0.484534	2.301975
H	2.148862	0.029336	1.862837
O	-2.394260	-0.835625	0.166702
H	-2.023249	-1.122444	-0.675032
H	1.089638	1.123241	1.631249
H	-1.699099	-1.061238	0.823004
O	3.310637	-0.947298	0.868449
H	3.609962	-1.628155	1.478399
O	-2.143967	1.784912	-0.268556
H	-2.825646	2.295261	0.179646
O	-1.839226	0.917618	-2.958331
H	-2.055446	1.345184	-2.111458
O	0.733482	0.209170	-1.970567
H	0.766177	0.861941	-1.247918
H	-0.147452	0.347407	-2.365125
O	-0.356286	-1.467098	1.818331
H	-0.434886	-2.051202	2.578558
H	0.256914	-0.735021	2.085165
O	0.501051	2.029307	0.188420
H	-0.479429	2.037185	0.101807
H	0.786673	2.933274	0.023789

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	0.981913
O1	H3	0.972404
H4	O15	0.990388
H5	O13	0.983410
H6	O17	0.962260
O7	H8	0.979764
O7	H11	0.976995
O9	H12	0.982284
O9	H10	0.963551
O13	H14	0.961874
O15	H16	0.962303
O17	H18	0.973015
O19	H20	0.974372
O19	H21	0.975105
O22	H24	0.991540
O22	H23	0.961925
O25	H27	0.962206
O25	H26	0.984330

Solvation input


CPCM Dielectric	-0.08108663Eh
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	-686.58974013	Eh
Nuclear Repulsion	604.12010432	Eh
Electronic Energy	-1290.70984445	Eh
One Electron Energy	-2150.14444589	Eh
Two Electron Energy	859.43460144	Eh
Potential Energy	-1368.86567694	Eh
Kinetic Energy	682.27593681	Eh
Virial Ratio	2.00632267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91517	-0.47611	-2.39129
y	0.35578	0.29373	0.64951
z	1.36034	0.10498	1.46532
μ [Debye]			7.31724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58974013	Eh
Dispersion correction	-0.01060448	Eh
Final Single Point Energy	-686.52144313	Eh
CPCM Dielectric	-0.08108663	Eh
Nuclear Repulsion	604.12010432	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF127_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497142
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