/9H2O/9Agua-solo/water CONF3

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF3_orca
O	1.457523	1.564390	0.982517
H	1.107175	0.822324	1.532869
H	2.098495	2.025268	1.532386
H	-2.980316	0.796648	2.091004
H	-2.264166	-0.690763	0.126656
H	1.546069	-2.219902	-0.695033
O	0.306347	-0.439321	2.386861
H	-0.605210	-0.105411	2.298588
O	-1.069594	2.513089	0.167180
H	-1.065386	2.047833	-0.689773
H	0.336259	-1.177093	1.748805
H	-0.170257	2.356208	0.510690
O	-2.031375	-1.212735	-0.662649
H	-1.630365	-0.554195	-1.264310
O	-2.223005	0.493827	1.580407
H	-1.880059	1.287231	1.106002
O	2.333105	-2.037875	-1.253697
H	3.065008	-1.985108	-0.629992
O	-0.790247	0.813796	-2.076419
H	-0.951199	1.057045	-2.993567
H	0.194115	0.730373	-1.984666
O	0.158387	-2.373061	0.353022
H	-0.662098	-1.998998	-0.058578
H	-0.062154	-3.275442	0.602966
O	1.839080	0.644401	-1.639122
H	1.817706	0.980812	-0.724348
H	2.036977	-0.312702	-1.550127

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	0.962086
O1	H2	0.988075
H4	O15	0.962252
H5	O13	0.974499
H6	O17	0.982174
O7	H11	0.975868
O7	H8	0.974794
O9	H12	0.975406
O9	H10	0.975115
O13	H14	0.977998
O15	H16	0.985983
O17	H18	0.963055
O19	H20	0.962412
O19	H21	0.992142
O22	H24	0.961978
O22	H23	0.991228
O25	H27	0.981392
O25	H26	0.974905

Solvation input


CPCM Dielectric	-0.06282815Eh
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	-686.59845588	Eh
Nuclear Repulsion	615.30628082	Eh
Electronic Energy	-1301.90473670	Eh
One Electron Energy	-2172.92468437	Eh
Two Electron Energy	871.01994767	Eh
Potential Energy	-1368.85303522	Eh
Kinetic Energy	682.25457933	Eh
Virial Ratio	2.00636694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02484	-0.04913	-0.07397
y	-0.12393	-0.11716	-0.24110
z	1.06823	0.07806	1.14629
μ [Debye]			2.98331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59845588	Eh
Dispersion correction	-0.01075955	Eh
Final Single Point Energy	-686.52548589	Eh
CPCM Dielectric	-0.06282815	Eh
Nuclear Repulsion	615.30628082	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF3_orca
O	1.455956	1.563658	0.981906
H	1.104713	0.822032	1.532144
H	2.096556	2.023851	1.532545
H	-2.981293	0.796934	2.088268
H	-2.263548	-0.689248	0.125561
H	1.546232	-2.219505	-0.693828
O	0.306146	-0.436875	2.387040
H	-0.606952	-0.107316	2.299783
O	-1.070915	2.509886	0.167478
H	-1.064260	2.048472	-0.691363
H	0.334807	-1.178877	1.753324
H	-0.170529	2.355768	0.508644
O	-2.027255	-1.212747	-0.661553
H	-1.630302	-0.552546	-1.264322
O	-2.222535	0.494025	1.580219
H	-1.880849	1.286515	1.103383
O	2.327635	-2.034569	-1.258009
H	3.064256	-1.993943	-0.639983
O	-0.789595	0.814506	-2.075992
H	-0.951993	1.058108	-2.992480
H	0.194481	0.729746	-1.984793
O	0.161222	-2.371629	0.355076
H	-0.660621	-1.997961	-0.055202
H	-0.059059	-3.274047	0.606832
O	1.837918	0.645596	-1.637605
H	1.822017	0.981190	-0.722013
H	2.038611	-0.310379	-1.547400

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	0.961951
O1	H2	0.987999
H4	O15	0.962071
H5	O13	0.974389
H6	O17	0.981373
O7	H11	0.976209
O7	H8	0.974664
O9	H12	0.975111
O9	H10	0.974964
O13	H14	0.978145
O15	H16	0.985983
O17	H18	0.962402
O19	H20	0.962115
O19	H21	0.991921
O22	H24	0.962426
O22	H23	0.991656
O25	H27	0.980970
O25	H26	0.975287

Solvation input


CPCM Dielectric	-0.06258647Eh
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	-686.59855938	Eh
Nuclear Repulsion	615.61197149	Eh
Electronic Energy	-1302.21053087	Eh
One Electron Energy	-2173.56286795	Eh
Two Electron Energy	871.35233708	Eh
Potential Energy	-1368.86190682	Eh
Kinetic Energy	682.26334745	Eh
Virial Ratio	2.00635416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02072	-0.04916	-0.06988
y	-0.13726	-0.11770	-0.25496
z	1.06707	0.07675	1.14382
μ [Debye]			2.98399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59855938	Eh
Dispersion correction	-0.0107648	Eh
Final Single Point Energy	-686.52550131	Eh
CPCM Dielectric	-0.06258647	Eh
Nuclear Repulsion	615.61197149	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF3_orca
O	1.455956	1.563658	0.981906
H	1.104713	0.822032	1.532144
H	2.096556	2.023851	1.532545
H	-2.981293	0.796934	2.088268
H	-2.263548	-0.689248	0.125561
H	1.546232	-2.219505	-0.693828
O	0.306146	-0.436875	2.387040
H	-0.606952	-0.107316	2.299783
O	-1.070915	2.509886	0.167478
H	-1.064260	2.048472	-0.691363
H	0.334807	-1.178877	1.753324
H	-0.170529	2.355768	0.508644
O	-2.027255	-1.212747	-0.661553
H	-1.630302	-0.552546	-1.264322
O	-2.222535	0.494025	1.580219
H	-1.880849	1.286515	1.103383
O	2.327635	-2.034569	-1.258009
H	3.064256	-1.993943	-0.639983
O	-0.789595	0.814506	-2.075992
H	-0.951993	1.058108	-2.992480
H	0.194481	0.729746	-1.984793
O	0.161222	-2.371629	0.355076
H	-0.660621	-1.997961	-0.055202
H	-0.059059	-3.274047	0.606832
O	1.837918	0.645596	-1.637605
H	1.822017	0.981190	-0.722013
H	2.038611	-0.310379	-1.547400

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	0.961951
O1	H2	0.987999
H4	O15	0.962071
H5	O13	0.974389
H6	O17	0.981373
O7	H11	0.976209
O7	H8	0.974664
O9	H12	0.975111
O9	H10	0.974964
O13	H14	0.978145
O15	H16	0.985983
O17	H18	0.962402
O19	H20	0.962115
O19	H21	0.991921
O22	H24	0.962426
O22	H23	0.991656
O25	H27	0.980970
O25	H26	0.975287

Solvation input


CPCM Dielectric	-0.06258715Eh
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	-686.59854163	Eh
Nuclear Repulsion	615.61197149	Eh
Electronic Energy	-1302.21051312	Eh
One Electron Energy	-2173.56188967	Eh
Two Electron Energy	871.35137655	Eh
Potential Energy	-1368.86087327	Eh
Kinetic Energy	682.26233165	Eh
Virial Ratio	2.00635563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02072	-0.04907	-0.06979
y	-0.13726	-0.11763	-0.25489
z	1.06707	0.07675	1.14382
μ [Debye]			2.98395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59854163	Eh
Dispersion correction	-0.0107648	Eh
Final Single Point Energy	-686.52548355	Eh
CPCM Dielectric	-0.06258715	Eh
Nuclear Repulsion	615.61197149	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497226
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