/5H2O/5H2O-solo/gas CONF11_orca

Title:	/5H2O/5H2O-solo/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495365
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF11_orca
O	1.897994	-1.177654	0.320242
H	1.860576	-0.237231	0.014054
H	2.568037	-1.202054	1.004983
H	-1.645179	-0.848717	0.330840
O	-0.575698	-1.958306	0.973617
H	0.349920	-1.722120	0.722939
O	1.753969	1.355384	-0.462499
H	2.151085	1.483039	-1.325526
H	-0.588382	-1.967005	1.934230
H	0.800569	1.600183	-0.570394
O	-2.243534	-0.178092	-0.084309
H	-2.675181	-0.631244	-0.811768
O	-0.810311	1.930970	-0.814036
H	-1.133613	2.648249	-0.266075
H	-1.362950	1.143829	-0.577105

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	0.989720
O1	H3	0.958344
H4	O11	0.990008
O5	H6	0.987619
O5	H9	0.960736
O7	H10	0.990222
O7	H8	0.958547
O11	H12	0.959616
O13	H15	0.990524
O13	H14	0.958788

Total SCF energy

	Value	Units
Total Energy	-381.39483285	Eh
Nuclear Repulsion	207.47916472	Eh
Electronic Energy	-588.87399758	Eh
One Electron Energy	-938.93941827	Eh
Two Electron Energy	350.06542069	Eh
Potential Energy	-760.55062435	Eh
Kinetic Energy	379.15579150	Eh
Virial Ratio	2.00590533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23309	-0.06155	0.17155
y	0.26829	-0.03974	0.22854
z	0.49122	-0.06972	0.42150
μ [Debye]			1.29437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483285	Eh
Dispersion correction	-0.00398306	Eh
Final Single Point Energy	-381.36269565	Eh
Nuclear Repulsion	207.47916472	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF11_orca
O	1.896608	-1.177573	0.321486
H	1.861251	-0.238310	0.013305
H	2.566933	-1.201422	1.005279
H	-1.645359	-0.849006	0.332050
O	-0.573846	-1.957340	0.971195
H	0.354157	-1.725162	0.726659
O	1.753840	1.354987	-0.462681
H	2.150272	1.484492	-1.325594
H	-0.594144	-1.968863	1.929393
H	0.801864	1.602873	-0.571499
O	-2.241845	-0.177959	-0.082418
H	-2.674262	-0.631048	-0.807941
O	-0.810041	1.929787	-0.814502
H	-1.133464	2.648284	-0.269048
H	-1.364666	1.145497	-0.576497

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	0.989162
O1	H3	0.957850
H4	O11	0.988880
O5	H6	0.987367
O5	H9	0.958482
O7	H10	0.989721
O7	H8	0.958409
O11	H12	0.958466
O13	H15	0.989629
O13	H14	0.958311

Total SCF energy

	Value	Units
Total Energy	-381.39485224	Eh
Nuclear Repulsion	207.58569724	Eh
Electronic Energy	-588.98054948	Eh
One Electron Energy	-939.15049457	Eh
Two Electron Energy	350.16994509	Eh
Potential Energy	-760.56601657	Eh
Kinetic Energy	379.17116433	Eh
Virial Ratio	2.00586460

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22736	-0.05748	0.16988
y	0.26930	-0.03989	0.22940
z	0.49105	-0.06909	0.42196
μ [Debye]			1.29491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39485224	Eh
Dispersion correction	-0.00398327	Eh
Final Single Point Energy	-381.36272027	Eh
Nuclear Repulsion	207.58569724	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF11_orca
O	1.895951	-1.178153	0.324958
H	1.859859	-0.240390	0.013528
H	2.565909	-1.198692	1.008820
H	-1.642285	-0.845866	0.333218
O	-0.572329	-1.958735	0.967252
H	0.355690	-1.724827	0.723946
O	1.755381	1.355434	-0.462612
H	2.146245	1.486612	-1.327834
H	-0.597770	-1.972676	1.923941
H	0.802696	1.600653	-0.568376
O	-2.241609	-0.176202	-0.077755
H	-2.674594	-0.630149	-0.801561
O	-0.809512	1.929981	-0.817613
H	-1.135402	2.647581	-0.272878
H	-1.360931	1.144666	-0.577843

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	0.988782
O1	H3	0.957566
H4	O11	0.988199
O5	H6	0.987487
O5	H9	0.957129
O7	H10	0.989407
O7	H8	0.958432
O11	H12	0.957830
O13	H15	0.989076
O13	H14	0.958066

Total SCF energy

	Value	Units
Total Energy	-381.39485509	Eh
Nuclear Repulsion	207.61285217	Eh
Electronic Energy	-589.00770726	Eh
One Electron Energy	-939.19413749	Eh
Two Electron Energy	350.18643023	Eh
Potential Energy	-760.57385121	Eh
Kinetic Energy	379.17899612	Eh
Virial Ratio	2.00584383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21945	-0.05161	0.16784
y	0.26824	-0.03990	0.22834
z	0.48818	-0.06729	0.42089
μ [Debye]			1.28971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39485509	Eh
Dispersion correction	-0.00398572	Eh
Final Single Point Energy	-381.36272473	Eh
Nuclear Repulsion	207.61285217	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF11_orca
O	1.896785	-1.178201	0.326160
H	1.861595	-0.240485	0.014819
H	2.565443	-1.198604	1.011548
H	-1.641105	-0.846405	0.332969
O	-0.571082	-1.960019	0.964720
H	0.357698	-1.724697	0.724907
O	1.755654	1.355355	-0.463265
H	2.146233	1.486945	-1.328638
H	-0.600208	-1.978632	1.921962
H	0.803499	1.602288	-0.569294
O	-2.241480	-0.175390	-0.074959
H	-2.677636	-0.628582	-0.797903
O	-0.809691	1.930200	-0.819154
H	-1.136079	2.649406	-0.276525
H	-1.362329	1.146063	-0.578153

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	0.988677
O1	H3	0.957746
H4	O11	0.988492
O5	H6	0.987684
O5	H9	0.957866
O7	H10	0.989352
O7	H8	0.958508
O11	H12	0.958260
O13	H15	0.989121
O13	H14	0.958245

Total SCF energy

	Value	Units
Total Energy	-381.39485815	Eh
Nuclear Repulsion	207.57628876	Eh
Electronic Energy	-588.97114690	Eh
One Electron Energy	-939.12564031	Eh
Two Electron Energy	350.15449341	Eh
Potential Energy	-760.56947032	Eh
Kinetic Energy	379.17461217	Eh
Virial Ratio	2.00585547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21370	-0.04867	0.16503
y	0.26919	-0.04053	0.22866
z	0.49000	-0.06741	0.42260
μ [Debye]			1.29135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39485815	Eh
Dispersion correction	-0.00398376	Eh
Final Single Point Energy	-381.36272803	Eh
Nuclear Repulsion	207.57628876	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF11_orca
O	1.896785	-1.178201	0.326160
H	1.861595	-0.240485	0.014819
H	2.565443	-1.198604	1.011548
H	-1.641105	-0.846405	0.332969
O	-0.571082	-1.960019	0.964720
H	0.357698	-1.724697	0.724907
O	1.755654	1.355355	-0.463265
H	2.146233	1.486945	-1.328638
H	-0.600208	-1.978632	1.921962
H	0.803499	1.602288	-0.569294
O	-2.241480	-0.175390	-0.074959
H	-2.677636	-0.628582	-0.797903
O	-0.809691	1.930200	-0.819154
H	-1.136079	2.649406	-0.276525
H	-1.362329	1.146063	-0.578153

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	0.988677
O1	H3	0.957746
H4	O11	0.988492
O5	H6	0.987684
O5	H9	0.957866
O7	H10	0.989352
O7	H8	0.958508
O11	H12	0.958260
O13	H15	0.989121
O13	H14	0.958245

Total SCF energy

	Value	Units
Total Energy	-381.39487434	Eh
Nuclear Repulsion	207.57628876	Eh
Electronic Energy	-588.97116309	Eh
One Electron Energy	-939.12663214	Eh
Two Electron Energy	350.15546905	Eh
Potential Energy	-760.57051584	Eh
Kinetic Energy	379.17564150	Eh
Virial Ratio	2.00585278

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21370	-0.04864	0.16506
y	0.26919	-0.04052	0.22867
z	0.49000	-0.06739	0.42262
μ [Debye]			1.29142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39487434	Eh
Dispersion correction	-0.00398376	Eh
Final Single Point Energy	-381.36274422	Eh
Nuclear Repulsion	207.57628876	Eh

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