/5H2O/5H2O-solo/gas CONF25_orca

Title:	/5H2O/5H2O-solo/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495385
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF25_orca
O	1.330141	1.877388	-0.244919
H	2.030420	2.173227	0.338940
H	1.570349	0.950152	-0.490552
H	-1.573564	2.460598	0.501406
O	-0.218190	-2.140410	-0.472621
H	-0.865530	-1.614267	0.058884
O	1.964462	-0.638625	-0.801071
H	1.186380	-1.233971	-0.671906
H	-0.687873	-2.385515	-1.271425
H	2.282620	-0.804806	-1.689552
O	-1.026059	1.837998	0.981974
H	-0.138877	1.873541	0.546026
O	-1.949157	-0.652823	0.882646
H	-1.633962	0.284161	0.912408
H	-2.034908	-0.920384	1.799135

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	0.988839
O1	H2	0.958542
H4	O11	0.958300
O5	H6	0.989127
O5	H9	0.958523
O7	H8	0.988196
O7	H10	0.958248
O11	H12	0.989144
O13	H14	0.989026
O13	H15	0.958590

Total SCF energy

	Value	Units
Total Energy	-381.39480653	Eh
Nuclear Repulsion	207.44615818	Eh
Electronic Energy	-588.84096471	Eh
One Electron Energy	-938.87389304	Eh
Two Electron Energy	350.03292833	Eh
Potential Energy	-760.56466587	Eh
Kinetic Energy	379.16985934	Eh
Virial Ratio	2.00586794

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05605	0.01807	-0.03798
y	0.17952	-0.01475	0.16477
z	-0.54824	0.07553	-0.47271
μ [Debye]			1.27608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480653	Eh
Dispersion correction	-0.003979	Eh
Final Single Point Energy	-381.36268098	Eh
Nuclear Repulsion	207.44615818	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF25_orca
O	1.331576	1.877540	-0.244808
H	2.031017	2.172262	0.340546
H	1.571502	0.950471	-0.491069
H	-1.572816	2.460306	0.500215
O	-0.217573	-2.138739	-0.470734
H	-0.865503	-1.613264	0.060444
O	1.965731	-0.638670	-0.802550
H	1.186530	-1.233059	-0.676887
H	-0.687014	-2.385836	-1.268403
H	2.283340	-0.803145	-1.690877
O	-1.025921	1.837754	0.981511
H	-0.138888	1.871810	0.545420
O	-1.951015	-0.653249	0.883757
H	-1.635083	0.283387	0.913177
H	-2.039638	-0.921299	1.799637

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	0.988770
O1	H2	0.958498
H4	O11	0.958285
O5	H6	0.988983
O5	H9	0.957971
O7	H8	0.988050
O7	H10	0.957629
O11	H12	0.989021
O13	H14	0.988921
O13	H15	0.958405

Total SCF energy

	Value	Units
Total Energy	-381.39480415	Eh
Nuclear Repulsion	207.42514915	Eh
Electronic Energy	-588.81995330	Eh
One Electron Energy	-938.82910528	Eh
Two Electron Energy	350.00915198	Eh
Potential Energy	-760.56744693	Eh
Kinetic Energy	379.17264278	Eh
Virial Ratio	2.00586055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06005	0.01793	-0.04212
y	0.17676	-0.01455	0.16222
z	-0.55115	0.07667	-0.47447
μ [Debye]			1.27904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480415	Eh
Dispersion correction	-0.00397805	Eh
Final Single Point Energy	-381.36269267	Eh
Nuclear Repulsion	207.42514915	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF25_orca
O	1.333532	1.877787	-0.244568
H	2.031673	2.171655	0.342757
H	1.574286	0.951375	-0.491975
H	-1.572118	2.459751	0.498798
O	-0.216371	-2.136199	-0.469969
H	-0.864571	-1.612158	0.062208
O	1.967967	-0.637900	-0.805527
H	1.188869	-1.231419	-0.675167
H	-0.686741	-2.385775	-1.266087
H	2.280327	-0.803692	-1.695333
O	-1.025755	1.836870	0.980262
H	-0.138630	1.870858	0.544707
O	-1.953359	-0.653988	0.884622
H	-1.637162	0.282342	0.914969
H	-2.045717	-0.923231	1.799690

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	0.988641
O1	H2	0.958494
H4	O11	0.958280
O5	H6	0.988936
O5	H9	0.957779
O7	H8	0.988055
O7	H10	0.957502
O11	H12	0.988865
O13	H14	0.988744
O13	H15	0.958317

Total SCF energy

	Value	Units
Total Energy	-381.39479532	Eh
Nuclear Repulsion	207.38971731	Eh
Electronic Energy	-588.78451263	Eh
One Electron Energy	-938.75993030	Eh
Two Electron Energy	349.97541767	Eh
Potential Energy	-760.56927675	Eh
Kinetic Energy	379.17448143	Eh
Virial Ratio	2.00585565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06810	0.01861	-0.04949
y	0.17194	-0.01412	0.15781
z	-0.54526	0.07591	-0.46934
μ [Debye]			1.26488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39479532	Eh
Dispersion correction	-0.0039766	Eh
Final Single Point Energy	-381.36269601	Eh
Nuclear Repulsion	207.38971731	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF25_orca
O	1.333532	1.877787	-0.244568
H	2.031673	2.171655	0.342757
H	1.574286	0.951375	-0.491975
H	-1.572118	2.459751	0.498798
O	-0.216371	-2.136199	-0.469969
H	-0.864571	-1.612158	0.062208
O	1.967967	-0.637900	-0.805527
H	1.188869	-1.231419	-0.675167
H	-0.686741	-2.385775	-1.266087
H	2.280327	-0.803692	-1.695333
O	-1.025755	1.836870	0.980262
H	-0.138630	1.870858	0.544707
O	-1.953359	-0.653988	0.884622
H	-1.637162	0.282342	0.914969
H	-2.045717	-0.923231	1.799690

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	0.988641
O1	H2	0.958494
H4	O11	0.958280
O5	H6	0.988936
O5	H9	0.957779
O7	H8	0.988055
O7	H10	0.957502
O11	H12	0.988865
O13	H14	0.988744
O13	H15	0.958317

Total SCF energy

	Value	Units
Total Energy	-381.39477954	Eh
Nuclear Repulsion	207.38971731	Eh
Electronic Energy	-588.78449685	Eh
One Electron Energy	-938.75897921	Eh
Two Electron Energy	349.97448236	Eh
Potential Energy	-760.56825683	Eh
Kinetic Energy	379.17347729	Eh
Virial Ratio	2.00585827

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06810	0.01864	-0.04946
y	0.17194	-0.01416	0.15778
z	-0.54526	0.07597	-0.46928
μ [Debye]			1.26470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39477954	Eh
Dispersion correction	-0.0039766	Eh
Final Single Point Energy	-381.36268023	Eh
Nuclear Repulsion	207.38971731	Eh

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