/5H2O/5H2O-solo/water CONF27_orca

Title:	/5H2O/5H2O-solo/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495435
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF27_orca
O	1.527742	-1.389391	-0.663221
H	1.682377	-0.428106	-0.505342
H	0.967209	-1.409752	-1.446326
H	-2.864998	-0.002385	0.580970
O	-0.346513	-1.734831	1.274083
H	0.363593	-1.670882	0.593931
O	1.814350	1.257400	-0.191428
H	0.880545	1.557898	-0.295591
H	-0.063178	-1.122201	1.961522
H	2.284681	1.652495	-0.933559
O	-2.192286	-0.245766	-0.062228
H	-1.559568	-0.809984	0.438588
O	-0.764106	2.019024	-0.481051
H	-1.297631	1.202676	-0.338380
H	-0.958833	2.571362	0.281527

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	0.986360
O1	H3	0.963258
H4	O11	0.962018
O5	H9	0.963414
O5	H6	0.985366
O7	H8	0.986479
O7	H10	0.963364
O11	H12	0.984627
O13	H14	0.985610
O13	H15	0.961520

Solvation input


CPCM Dielectric	-0.05249501Eh
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	-381.42663413	Eh
Nuclear Repulsion	209.89501747	Eh
Electronic Energy	-591.32165160	Eh
One Electron Energy	-943.41844554	Eh
Two Electron Energy	352.09679394	Eh
Potential Energy	-760.49958037	Eh
Kinetic Energy	379.07294624	Eh
Virial Ratio	2.00620906

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53619	-0.02248	-0.55866
y	1.43852	0.03062	1.46914
z	0.48695	0.01190	0.49886
μ [Debye]			4.19154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42663413	Eh
Dispersion correction	-0.0042695	Eh
Final Single Point Energy	-381.39497781	Eh
CPCM Dielectric	-0.05249501	Eh
Nuclear Repulsion	209.89501747	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF27_orca
O	1.527567	-1.384145	-0.658373
H	1.679163	-0.420863	-0.511267
H	0.978450	-1.416339	-1.448593
H	-2.865302	0.000690	0.580784
O	-0.349291	-1.734118	1.270891
H	0.363307	-1.670344	0.593606
O	1.815264	1.261095	-0.189284
H	0.880621	1.557262	-0.295318
H	-0.065895	-1.129892	1.964568
H	2.280318	1.646165	-0.938346
O	-2.193096	-0.245526	-0.061764
H	-1.559263	-0.804948	0.442625
O	-0.763918	2.017850	-0.480863
H	-1.297528	1.201443	-0.338445
H	-0.957015	2.569225	0.283275

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	0.986171
O1	H3	0.962815
H4	O11	0.961952
O5	H9	0.962596
O5	H6	0.985179
O7	H8	0.986162
O7	H10	0.962106
O11	H12	0.984432
O13	H14	0.985669
O13	H15	0.961877

Solvation input


CPCM Dielectric	-0.05253356Eh
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	-381.42662460	Eh
Nuclear Repulsion	209.98341439	Eh
Electronic Energy	-591.41003899	Eh
One Electron Energy	-943.59787137	Eh
Two Electron Energy	352.18783237	Eh
Potential Energy	-760.50698336	Eh
Kinetic Energy	379.08035875	Eh
Virial Ratio	2.00618936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52955	-0.01995	-0.54950
y	1.41675	0.03004	1.44679
z	0.47584	0.01144	0.48728
μ [Debye]			4.12414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4266246	Eh
Dispersion correction	-0.00426985	Eh
Final Single Point Energy	-381.39494429	Eh
CPCM Dielectric	-0.05253356	Eh
Nuclear Repulsion	209.98341439	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF27_orca
O	1.529348	-1.382999	-0.657357
H	1.681215	-0.421107	-0.501324
H	0.983360	-1.410670	-1.449144
H	-2.863171	0.002169	0.585252
O	-0.351116	-1.733841	1.267895
H	0.362496	-1.667861	0.591574
O	1.815041	1.261281	-0.192131
H	0.880364	1.557680	-0.295496
H	-0.070265	-1.134284	1.965990
H	2.275778	1.642224	-0.945201
O	-2.193471	-0.243175	-0.060202
H	-1.559852	-0.806931	0.440140
O	-0.763683	2.016892	-0.481496
H	-1.297444	1.200561	-0.338701
H	-0.955218	2.567617	0.283701

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	0.986228
O1	H3	0.962183
H4	O11	0.961927
O5	H9	0.962124
O5	H6	0.985396
O7	H8	0.985981
O7	H10	0.961515
O11	H12	0.984701
O13	H14	0.985742
O13	H15	0.962034

Solvation input


CPCM Dielectric	-0.05243831Eh
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	-381.42669647	Eh
Nuclear Repulsion	210.05065146	Eh
Electronic Energy	-591.47734793	Eh
One Electron Energy	-943.72878065	Eh
Two Electron Energy	352.25143272	Eh
Potential Energy	-760.51143646	Eh
Kinetic Energy	379.08473999	Eh
Virial Ratio	2.00617792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52853	-0.01957	-0.54810
y	1.40926	0.02964	1.43889
z	0.48558	0.01186	0.49744
μ [Debye]			4.11291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42669647	Eh
Dispersion correction	-0.00427206	Eh
Final Single Point Energy	-381.39498255	Eh
CPCM Dielectric	-0.05243831	Eh
Nuclear Repulsion	210.05065146	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF27_orca
O	1.530907	-1.381759	-0.655139
H	1.681240	-0.418537	-0.505312
H	0.985527	-1.415969	-1.447248
H	-2.864355	0.003107	0.583612
O	-0.351872	-1.734870	1.267224
H	0.360513	-1.668777	0.589428
O	1.814160	1.261300	-0.192813
H	0.879756	1.557984	-0.298665
H	-0.070892	-1.134925	1.964944
H	2.277275	1.643869	-0.943820
O	-2.192871	-0.243256	-0.059673
H	-1.559491	-0.804867	0.443801
O	-0.763958	2.016723	-0.480483
H	-1.297811	1.200372	-0.337359
H	-0.954745	2.567162	0.285003

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	0.986329
O1	H3	0.962313
H4	O11	0.961978
O5	H9	0.962131
O5	H6	0.985529
O7	H8	0.986071
O7	H10	0.961689
O11	H12	0.984918
O13	H14	0.985856
O13	H15	0.961952

Solvation input


CPCM Dielectric	-0.05250854Eh
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	-381.42669028	Eh
Nuclear Repulsion	210.07299389	Eh
Electronic Energy	-591.49968416	Eh
One Electron Energy	-943.77617551	Eh
Two Electron Energy	352.27649134	Eh
Potential Energy	-760.50837057	Eh
Kinetic Energy	379.08168029	Eh
Virial Ratio	2.00618603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52914	-0.01876	-0.54790
y	1.40931	0.03075	1.44006
z	0.47957	0.01218	0.49175
μ [Debye]			4.11094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42669028	Eh
Dispersion correction	-0.00427164	Eh
Final Single Point Energy	-381.39495796	Eh
CPCM Dielectric	-0.05250854	Eh
Nuclear Repulsion	210.07299389	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF27_orca
O	1.534115	-1.377953	-0.648112
H	1.680853	-0.412123	-0.508856
H	0.997912	-1.424520	-1.446495
H	-2.864373	0.007131	0.585589
O	-0.356374	-1.736051	1.261510
H	0.360366	-1.666528	0.588484
O	1.814868	1.264256	-0.195244
H	0.879100	1.558536	-0.299027
H	-0.077569	-1.144829	1.967937
H	2.273489	1.641271	-0.952547
O	-2.194056	-0.240935	-0.058352
H	-1.559800	-0.802100	0.445334
O	-0.763824	2.016227	-0.478727
H	-1.298264	1.199810	-0.335943
H	-0.953062	2.565364	0.287952

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	0.986789
O1	H3	0.962859
H4	O11	0.962040
O5	H9	0.962452
O5	H6	0.985654
O7	H8	0.986425
O7	H10	0.962279
O11	H12	0.985336
O13	H14	0.986180
O13	H15	0.961852

Solvation input


CPCM Dielectric	-0.05255161Eh
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	-381.42675507	Eh
Nuclear Repulsion	210.11556844	Eh
Electronic Energy	-591.54232351	Eh
One Electron Energy	-943.87294946	Eh
Two Electron Energy	352.33062595	Eh
Potential Energy	-760.50560530	Eh
Kinetic Energy	379.07885023	Eh
Virial Ratio	2.00619371

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52506	-0.01666	-0.54172
y	1.39081	0.03030	1.42111
z	0.47468	0.01235	0.48702
μ [Debye]			4.05909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42675507	Eh
Dispersion correction	-0.00427023	Eh
Final Single Point Energy	-381.39497059	Eh
CPCM Dielectric	-0.05255161	Eh
Nuclear Repulsion	210.11556844	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF27_orca
O	1.534115	-1.377953	-0.648112
H	1.680853	-0.412123	-0.508856
H	0.997912	-1.424520	-1.446495
H	-2.864373	0.007131	0.585589
O	-0.356374	-1.736051	1.261510
H	0.360366	-1.666528	0.588484
O	1.814868	1.264256	-0.195244
H	0.879100	1.558536	-0.299027
H	-0.077569	-1.144829	1.967937
H	2.273489	1.641271	-0.952547
O	-2.194056	-0.240935	-0.058352
H	-1.559800	-0.802100	0.445334
O	-0.763824	2.016227	-0.478727
H	-1.298264	1.199810	-0.335943
H	-0.953062	2.565364	0.287952

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	0.986789
O1	H3	0.962859
H4	O11	0.962040
O5	H9	0.962452
O5	H6	0.985654
O7	H8	0.986425
O7	H10	0.962279
O11	H12	0.985336
O13	H14	0.986180
O13	H15	0.961852

Solvation input


CPCM Dielectric	-0.05255274Eh
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	-381.42677365	Eh
Nuclear Repulsion	210.11556844	Eh
Electronic Energy	-591.54234209	Eh
One Electron Energy	-943.87412373	Eh
Two Electron Energy	352.33178164	Eh
Potential Energy	-760.50693484	Eh
Kinetic Energy	379.08016120	Eh
Virial Ratio	2.00619028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52506	-0.01683	-0.54189
y	1.39081	0.03041	1.42123
z	0.47468	0.01246	0.48714
μ [Debye]			4.05958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42677365	Eh
Dispersion correction	-0.00427023	Eh
Final Single Point Energy	-381.39498917	Eh
CPCM Dielectric	-0.05255274	Eh
Nuclear Repulsion	210.11556844	Eh

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