/5H2O/5H2O-solo/gas CONF29_orca

Title:	/5H2O/5H2O-solo/gas CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495393
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 CONF29_orca
O	1.006060	-0.143583	1.948531
H	0.569518	0.051331	2.779610
H	0.449678	-0.837857	1.516093
H	-1.164311	0.033668	-1.537729
O	-0.534575	-1.958106	0.773949
H	-0.035915	-2.713162	0.458732
O	-0.360849	1.475968	-1.764240
H	-0.970342	2.215866	-1.771665
H	-0.976852	-1.573837	-0.022080
H	0.253209	1.653953	-1.009256
O	-1.604882	-0.840337	-1.394313
H	-1.529555	-1.308507	-2.226895
O	1.198084	1.948358	0.331929
H	1.122873	1.191923	0.965371
H	2.132033	2.022283	0.130632

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	0.958777
O1	H3	0.989232
H4	O11	0.989220
O5	H6	0.958193
O5	H9	0.988400
O7	H8	0.958638
O7	H10	0.989316
O11	H12	0.958149
O13	H14	0.989495
O13	H15	0.958252

Total SCF energy

	Value	Units
Total Energy	-381.39490485	Eh
Nuclear Repulsion	207.54416647	Eh
Electronic Energy	-588.93907132	Eh
One Electron Energy	-939.06688087	Eh
Two Electron Energy	350.12780955	Eh
Potential Energy	-760.56611904	Eh
Kinetic Energy	379.17121419	Eh
Virial Ratio	2.00586461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36845	-0.04492	0.32353
y	-0.19056	0.02230	-0.16826
z	-0.42359	0.07222	-0.35137
μ [Debye]			1.28718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39490485	Eh
Dispersion correction	-0.00398186	Eh
Final Single Point Energy	-381.36274176	Eh
Nuclear Repulsion	207.54416647	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF29_orca
O	1.005292	-0.143351	1.947400
H	0.573369	0.049308	2.780851
H	0.448639	-0.838695	1.517533
H	-1.161373	0.034405	-1.539140
O	-0.535244	-1.959253	0.774849
H	-0.040332	-2.718003	0.463247
O	-0.361629	1.479131	-1.765438
H	-0.972027	2.218001	-1.771824
H	-0.975670	-1.577107	-0.022764
H	0.252464	1.656652	-1.010432
O	-1.602566	-0.838697	-1.394372
H	-1.527033	-1.307905	-2.225892
O	1.197219	1.948390	0.330532
H	1.121901	1.192838	0.964924
H	2.131170	2.022259	0.129188

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	0.958288
O1	H3	0.989015
H4	O11	0.988896
O5	H6	0.957985
O5	H9	0.988027
O7	H8	0.958413
O7	H10	0.989271
O11	H12	0.957751
O13	H14	0.989437
O13	H15	0.958259

Total SCF energy

	Value	Units
Total Energy	-381.39489798	Eh
Nuclear Repulsion	207.53763639	Eh
Electronic Energy	-588.93253437	Eh
One Electron Energy	-939.05652637	Eh
Two Electron Energy	350.12399200	Eh
Potential Energy	-760.57062918	Eh
Kinetic Energy	379.17573121	Eh
Virial Ratio	2.00585261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37037	-0.04458	0.32579
y	-0.20034	0.02380	-0.17653
z	-0.41639	0.07251	-0.34388
μ [Debye]			1.28495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39489798	Eh
Dispersion correction	-0.00398011	Eh
Final Single Point Energy	-381.36274863	Eh
Nuclear Repulsion	207.53763639	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF29_orca
O	1.005576	-0.143708	1.945511
H	0.578800	0.044678	2.782263
H	0.449352	-0.839660	1.516617
H	-1.157850	0.036296	-1.538674
O	-0.537772	-1.962410	0.778960
H	-0.049609	-2.726259	0.469419
O	-0.362755	1.484590	-1.768141
H	-0.975785	2.221126	-1.772316
H	-0.975069	-1.578081	-0.018896
H	0.250822	1.661400	-1.012534
O	-1.596404	-0.838098	-1.395029
H	-1.518978	-1.306187	-2.226716
O	1.195516	1.949097	0.328563
H	1.118865	1.193690	0.962823
H	2.129480	2.021523	0.126792

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	0.958009
O1	H3	0.988779
H4	O11	0.988700
O5	H6	0.957906
O5	H9	0.987680
O7	H8	0.958284
O7	H10	0.989283
O11	H12	0.957500
O13	H14	0.989344
O13	H15	0.958251

Total SCF energy

	Value	Units
Total Energy	-381.39488565	Eh
Nuclear Repulsion	207.48346140	Eh
Electronic Energy	-588.87834704	Eh
One Electron Energy	-938.94857839	Eh
Two Electron Energy	350.07023135	Eh
Potential Energy	-760.57185694	Eh
Kinetic Energy	379.17697129	Eh
Virial Ratio	2.00584929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36766	-0.04279	0.32487
y	-0.20844	0.02441	-0.18403
z	-0.40865	0.07327	-0.33537
μ [Debye]			1.27568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39488565	Eh
Dispersion correction	-0.00397809	Eh
Final Single Point Energy	-381.36275502	Eh
Nuclear Repulsion	207.4834614	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF29_orca
O	1.007167	-0.145587	1.941891
H	0.587240	0.040083	2.783104
H	0.450519	-0.843496	1.517201
H	-1.154213	0.039277	-1.539737
O	-0.543641	-1.965558	0.784900
H	-0.062756	-2.736330	0.480591
O	-0.364880	1.491792	-1.770862
H	-0.981525	2.225554	-1.772620
H	-0.974386	-1.580062	-0.015670
H	0.248297	1.668775	-1.014956
O	-1.587503	-0.837842	-1.396707
H	-1.506887	-1.304885	-2.229007
O	1.193085	1.950417	0.327090
H	1.117004	1.194061	0.959966
H	2.126686	2.021830	0.123433

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	0.958359
O1	H3	0.988583
H4	O11	0.988704
O5	H6	0.958094
O5	H9	0.987452
O7	H8	0.958468
O7	H10	0.989294
O11	H12	0.957785
O13	H14	0.989138
O13	H15	0.958221

Total SCF energy

	Value	Units
Total Energy	-381.39487343	Eh
Nuclear Repulsion	207.40088730	Eh
Electronic Energy	-588.79576072	Eh
One Electron Energy	-938.78767648	Eh
Two Electron Energy	349.99191575	Eh
Potential Energy	-760.56896666	Eh
Kinetic Energy	379.17409323	Eh
Virial Ratio	2.00585689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36750	-0.04174	0.32577
y	-0.21778	0.02589	-0.19189
z	-0.39980	0.07344	-0.32636
μ [Debye]			1.26952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39487343	Eh
Dispersion correction	-0.00397444	Eh
Final Single Point Energy	-381.36275965	Eh
Nuclear Repulsion	207.4008873	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF29_orca
O	1.007167	-0.145587	1.941891
H	0.587240	0.040083	2.783104
H	0.450519	-0.843496	1.517201
H	-1.154213	0.039277	-1.539737
O	-0.543641	-1.965558	0.784900
H	-0.062756	-2.736330	0.480591
O	-0.364880	1.491792	-1.770862
H	-0.981525	2.225554	-1.772620
H	-0.974386	-1.580062	-0.015670
H	0.248297	1.668775	-1.014956
O	-1.587503	-0.837842	-1.396707
H	-1.506887	-1.304885	-2.229007
O	1.193085	1.950417	0.327090
H	1.117004	1.194061	0.959966
H	2.126686	2.021830	0.123433

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	0.958359
O1	H3	0.988583
H4	O11	0.988704
O5	H6	0.958094
O5	H9	0.987452
O7	H8	0.958468
O7	H10	0.989294
O11	H12	0.957785
O13	H14	0.989138
O13	H15	0.958221

Total SCF energy

	Value	Units
Total Energy	-381.39486825	Eh
Nuclear Repulsion	207.40088730	Eh
Electronic Energy	-588.79575555	Eh
One Electron Energy	-938.78737117	Eh
Two Electron Energy	349.99161563	Eh
Potential Energy	-760.56863127	Eh
Kinetic Energy	379.17376302	Eh
Virial Ratio	2.00585775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36750	-0.04173	0.32577
y	-0.21778	0.02588	-0.19190
z	-0.39980	0.07345	-0.32635
μ [Debye]			1.26953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39486825	Eh
Dispersion correction	-0.00397444	Eh
Final Single Point Energy	-381.36275447	Eh
Nuclear Repulsion	207.4008873	Eh

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