/5H2O/5H2O-solo/water CONF34_orca

Title:	/5H2O/5H2O-solo/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495449
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/water CONF34_orca
O	2.067295	-0.226289	0.293578
H	1.694487	-1.053052	-0.082284
H	1.965955	-0.324214	1.243976
H	-1.999525	-1.268799	-0.503612
O	-0.191113	1.263678	-0.387804
H	0.643807	0.823405	-0.127094
O	0.866031	-2.422524	-0.831101
H	0.013149	-1.966380	-1.008693
H	-0.585266	1.584116	0.446835
H	1.284924	-2.501313	-1.693868
O	-1.431247	-0.982394	-1.225232
H	-1.044821	-0.127701	-0.916495
O	-1.270186	2.277542	1.982297
H	-1.923938	2.913011	1.673196
H	-0.537514	2.821425	2.289829

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	0.981731
O1	H3	0.960789
H4	O11	0.962135
O5	H6	0.979235
O5	H9	0.977067
O7	H8	0.983369
O7	H10	0.962313
O11	H12	0.987494
O13	H15	0.962909
O13	H14	0.962682

Solvation input


CPCM Dielectric	-0.05565762Eh
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	-381.42338741	Eh
Nuclear Repulsion	202.82020495	Eh
Electronic Energy	-584.24359235	Eh
One Electron Energy	-929.60953628	Eh
Two Electron Energy	345.36594393	Eh
Potential Energy	-760.49653800	Eh
Kinetic Energy	379.07315059	Eh
Virial Ratio	2.00619996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47470	-0.13106	-0.60575
y	0.89934	0.19271	1.09205
z	1.38032	0.25575	1.63607
μ [Debye]			5.23155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42338741	Eh
Dispersion correction	-0.00400335	Eh
Final Single Point Energy	-381.3925427	Eh
CPCM Dielectric	-0.05565762	Eh
Nuclear Repulsion	202.82020495	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF34_orca
O	2.067223	-0.225060	0.293404
H	1.698030	-1.053007	-0.084561
H	1.966976	-0.327665	1.244322
H	-1.998630	-1.259476	-0.495772
O	-0.188038	1.263481	-0.390683
H	0.643583	0.821074	-0.125741
O	0.867348	-2.420440	-0.830425
H	0.011959	-1.967419	-1.004255
H	-0.582679	1.584578	0.442808
H	1.279753	-2.500354	-1.695930
O	-1.429458	-0.983467	-1.220477
H	-1.044196	-0.124460	-0.922625
O	-1.271114	2.273620	1.979255
H	-1.924961	2.908914	1.670770
H	-0.543758	2.820198	2.293429

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	0.982170
O1	H3	0.961677
H4	O11	0.961943
O5	H6	0.978525
O5	H9	0.976500
O7	H8	0.983430
O7	H10	0.962062
O11	H12	0.987439
O13	H15	0.962548
O13	H14	0.962433

Solvation input


CPCM Dielectric	-0.05554437Eh
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	-381.42344198	Eh
Nuclear Repulsion	202.92596753	Eh
Electronic Energy	-584.34940951	Eh
One Electron Energy	-929.82627119	Eh
Two Electron Energy	345.47686168	Eh
Potential Energy	-760.50091854	Eh
Kinetic Energy	379.07747656	Eh
Virial Ratio	2.00618862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48763	-0.13202	-0.61965
y	0.90404	0.19115	1.09519
z	1.38197	0.25477	1.63674
μ [Debye]			5.24764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42344198	Eh
Dispersion correction	-0.00400567	Eh
Final Single Point Energy	-381.39256743	Eh
CPCM Dielectric	-0.05554437	Eh
Nuclear Repulsion	202.92596753	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF34_orca
O	2.068703	-0.226346	0.292023
H	1.696842	-1.054610	-0.084362
H	1.969010	-0.330140	1.243761
H	-1.997563	-1.252078	-0.486241
O	-0.180465	1.266353	-0.397699
H	0.649102	0.821262	-0.132270
O	0.864088	-2.417532	-0.829434
H	0.010214	-1.961088	-1.003283
H	-0.572405	1.584734	0.437440
H	1.273573	-2.498655	-1.696004
O	-1.429319	-0.978877	-1.212440
H	-1.040357	-0.122595	-0.912849
O	-1.275779	2.264697	1.975185
H	-1.928607	2.899480	1.663990
H	-0.554993	2.815920	2.295710

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	0.982836
O1	H3	0.962558
H4	O11	0.961720
O5	H6	0.978131
O5	H9	0.975931
O7	H8	0.983700
O7	H10	0.961874
O11	H12	0.987049
O13	H15	0.962349
O13	H14	0.962277

Solvation input


CPCM Dielectric	-0.05573467Eh
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	-381.42342929	Eh
Nuclear Repulsion	203.07718500	Eh
Electronic Energy	-584.50061430	Eh
One Electron Energy	-930.11937547	Eh
Two Electron Energy	345.61876117	Eh
Potential Energy	-760.50274553	Eh
Kinetic Energy	379.07931624	Eh
Virial Ratio	2.00618370

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49079	-0.13337	-0.62416
y	0.90364	0.18926	1.09290
z	1.39056	0.25322	1.64378
μ [Debye]			5.26221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42342929	Eh
Dispersion correction	-0.00401156	Eh
Final Single Point Energy	-381.39252125	Eh
CPCM Dielectric	-0.05573467	Eh
Nuclear Repulsion	203.077185	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF34_orca
O	2.070500	-0.228095	0.292809
H	1.697657	-1.055074	-0.085894
H	1.967613	-0.333818	1.243652
H	-1.994868	-1.243140	-0.474795
O	-0.173571	1.268376	-0.402780
H	0.656008	0.824608	-0.133333
O	0.862615	-2.415822	-0.828233
H	0.006480	-1.961137	-0.997510
H	-0.569751	1.585744	0.430904
H	1.268790	-2.493040	-1.696928
O	-1.428694	-0.976890	-1.205541
H	-1.038000	-0.117987	-0.914556
O	-1.281088	2.256551	1.973610
H	-1.933545	2.892340	1.663033
H	-0.558096	2.807916	2.289082

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	0.983017
O1	H3	0.962219
H4	O11	0.961994
O5	H6	0.978638
O5	H9	0.976069
O7	H8	0.984053
O7	H10	0.962066
O11	H12	0.987435
O13	H15	0.962415
O13	H14	0.962489

Solvation input


CPCM Dielectric	-0.05568740Eh
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	-381.42346282	Eh
Nuclear Repulsion	203.15377732	Eh
Electronic Energy	-584.57724014	Eh
One Electron Energy	-930.26778485	Eh
Two Electron Energy	345.69054471	Eh
Potential Energy	-760.50087187	Eh
Kinetic Energy	379.07740904	Eh
Virial Ratio	2.00618885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49711	-0.13485	-0.63196
y	0.91408	0.18812	1.10219
z	1.38499	0.25067	1.63566
μ [Debye]			5.26439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42346282	Eh
Dispersion correction	-0.00401563	Eh
Final Single Point Energy	-381.39254036	Eh
CPCM Dielectric	-0.0556874	Eh
Nuclear Repulsion	203.15377732	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF34_orca
O	2.070500	-0.228095	0.292809
H	1.697657	-1.055074	-0.085894
H	1.967613	-0.333818	1.243652
H	-1.994868	-1.243140	-0.474795
O	-0.173571	1.268376	-0.402780
H	0.656008	0.824608	-0.133333
O	0.862615	-2.415822	-0.828233
H	0.006480	-1.961137	-0.997510
H	-0.569751	1.585744	0.430904
H	1.268790	-2.493040	-1.696928
O	-1.428694	-0.976890	-1.205541
H	-1.038000	-0.117987	-0.914556
O	-1.281088	2.256551	1.973610
H	-1.933545	2.892340	1.663033
H	-0.558096	2.807916	2.289082

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	0.983017
O1	H3	0.962219
H4	O11	0.961994
O5	H6	0.978638
O5	H9	0.976069
O7	H8	0.984053
O7	H10	0.962066
O11	H12	0.987435
O13	H15	0.962415
O13	H14	0.962489

Solvation input


CPCM Dielectric	-0.05567019Eh
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	-381.42351996	Eh
Nuclear Repulsion	203.15377732	Eh
Electronic Energy	-584.57729728	Eh
One Electron Energy	-930.26744401	Eh
Two Electron Energy	345.69014674	Eh
Potential Energy	-760.50155252	Eh
Kinetic Energy	379.07803256	Eh
Virial Ratio	2.00618735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49711	-0.13479	-0.63190
y	0.91408	0.18803	1.10210
z	1.38499	0.25014	1.63513
μ [Debye]			5.26317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42351996	Eh
Dispersion correction	-0.00401563	Eh
Final Single Point Energy	-381.3925975	Eh
CPCM Dielectric	-0.05567019	Eh
Nuclear Repulsion	203.15377732	Eh

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