/5H2O/5H2O-solo/water CONF31_orca

Title:	/5H2O/5H2O-solo/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495445
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/water CONF31_orca
O	0.633348	0.063701	2.105844
H	1.019286	0.612293	1.382567
H	1.395366	-0.231581	2.616768
H	-2.525743	-0.339532	-0.341821
O	-0.139683	-2.047870	0.587879
H	0.149832	-1.309291	1.176772
O	-0.413237	1.426281	-1.727286
H	-0.020249	1.165436	-2.565832
H	-0.659348	-2.625533	1.158089
H	-0.964160	0.651749	-1.461147
O	-1.897669	-0.703542	-0.975526
H	-1.268900	-1.226471	-0.424369
O	1.670262	1.435301	0.004859
H	0.916316	1.449200	-0.630512
H	2.262569	0.757942	-0.343925

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	0.986423
O1	H3	0.963798
H4	O11	0.963619
O5	H9	0.963787
O5	H6	0.987984
O7	H8	0.962101
O7	H10	0.987039
O11	H12	0.986194
O13	H15	0.965035
O13	H14	0.986065

Solvation input


CPCM Dielectric	-0.05159336Eh
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	-381.42659245	Eh
Nuclear Repulsion	208.75491164	Eh
Electronic Energy	-590.18150409	Eh
One Electron Energy	-941.34528291	Eh
Two Electron Energy	351.16377882	Eh
Potential Energy	-760.48228285	Eh
Kinetic Energy	379.05569041	Eh
Virial Ratio	2.00625476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49853	0.00080	0.49932
y	-1.20154	-0.02741	-1.22895
z	0.47865	0.01488	0.49353
μ [Debye]			3.59751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42659245	Eh
Dispersion correction	-0.00417581	Eh
Final Single Point Energy	-381.39488121	Eh
CPCM Dielectric	-0.05159336	Eh
Nuclear Repulsion	208.75491164	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF31_orca
O	0.636341	0.060085	2.105485
H	1.019447	0.608085	1.381204
H	1.398765	-0.235197	2.612997
H	-2.526424	-0.342305	-0.349948
O	-0.140868	-2.048264	0.592287
H	0.147317	-1.310338	1.179243
O	-0.412494	1.428129	-1.728111
H	-0.021194	1.170437	-2.568329
H	-0.666172	-2.620235	1.160363
H	-0.961068	0.652365	-1.463016
O	-1.889445	-0.704290	-0.974181
H	-1.269084	-1.227052	-0.414349
O	1.665045	1.433156	0.006613
H	0.912739	1.444951	-0.630663
H	2.265083	0.768556	-0.347222

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	0.985727
O1	H3	0.962315
H4	O11	0.962519
O5	H9	0.962188
O5	H6	0.985953
O7	H8	0.962022
O7	H10	0.986417
O11	H12	0.985667
O13	H15	0.962776
O13	H14	0.986014

Solvation input


CPCM Dielectric	-0.05149569Eh
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	-381.42672564	Eh
Nuclear Repulsion	208.94201999	Eh
Electronic Energy	-590.36874562	Eh
One Electron Energy	-941.72137283	Eh
Two Electron Energy	351.35262721	Eh
Potential Energy	-760.51035135	Eh
Kinetic Energy	379.08362572	Eh
Virial Ratio	2.00618096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48464	0.00143	0.48607
y	-1.18892	-0.02772	-1.21664
z	0.46287	0.01322	0.47609
μ [Debye]			3.54318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42672564	Eh
Dispersion correction	-0.00417819	Eh
Final Single Point Energy	-381.39499088	Eh
CPCM Dielectric	-0.05149569	Eh
Nuclear Repulsion	208.94201999	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF31_orca
O	0.640465	0.056436	2.104406
H	1.022763	0.603373	1.379097
H	1.402496	-0.240929	2.609877
H	-2.518542	-0.346637	-0.348411
O	-0.149784	-2.049604	0.599305
H	0.147083	-1.313868	1.182848
O	-0.412000	1.430571	-1.730514
H	-0.020718	1.174706	-2.571256
H	-0.678870	-2.614704	1.169330
H	-0.958927	0.653887	-1.465707
O	-1.884036	-0.706235	-0.975183
H	-1.257951	-1.226277	-0.419163
O	1.658581	1.434771	0.007173
H	0.905574	1.446066	-0.629771
H	2.261840	0.776529	-0.349632

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	0.985579
O1	H3	0.961571
H4	O11	0.961640
O5	H9	0.961352
O5	H6	0.984865
O7	H8	0.961985
O7	H10	0.986149
O11	H12	0.985690
O13	H15	0.961516
O13	H14	0.986329

Solvation input


CPCM Dielectric	-0.05143422Eh
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	-381.42677766	Eh
Nuclear Repulsion	209.03770208	Eh
Electronic Energy	-590.46447974	Eh
One Electron Energy	-941.90143945	Eh
Two Electron Energy	351.43695971	Eh
Potential Energy	-760.51837479	Eh
Kinetic Energy	379.09159712	Eh
Virial Ratio	2.00615994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49800	0.00284	0.50083
y	-1.18173	-0.02781	-1.20954
z	0.45517	0.01229	0.46745
μ [Debye]			3.53330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42677766	Eh
Dispersion correction	-0.00418065	Eh
Final Single Point Energy	-381.39500749	Eh
CPCM Dielectric	-0.05143422	Eh
Nuclear Repulsion	209.03770208	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF31_orca
O	0.640465	0.056436	2.104406
H	1.022763	0.603373	1.379097
H	1.402496	-0.240929	2.609877
H	-2.518542	-0.346637	-0.348411
O	-0.149784	-2.049604	0.599305
H	0.147083	-1.313868	1.182848
O	-0.412000	1.430571	-1.730514
H	-0.020718	1.174706	-2.571256
H	-0.678870	-2.614704	1.169330
H	-0.958927	0.653887	-1.465707
O	-1.884036	-0.706235	-0.975183
H	-1.257951	-1.226277	-0.419163
O	1.658581	1.434771	0.007173
H	0.905574	1.446066	-0.629771
H	2.261840	0.776529	-0.349632

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	0.985579
O1	H3	0.961571
H4	O11	0.961640
O5	H9	0.961352
O5	H6	0.984865
O7	H8	0.961985
O7	H10	0.986149
O11	H12	0.985690
O13	H15	0.961516
O13	H14	0.986329

Solvation input


CPCM Dielectric	-0.05143658Eh
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	-381.42674998	Eh
Nuclear Repulsion	209.03770208	Eh
Electronic Energy	-590.46445206	Eh
One Electron Energy	-941.89983431	Eh
Two Electron Energy	351.43538225	Eh
Potential Energy	-760.51642913	Eh
Kinetic Energy	379.08967915	Eh
Virial Ratio	2.00616496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49800	0.00309	0.50108
y	-1.18173	-0.02794	-1.20967
z	0.45517	0.01239	0.46755
μ [Debye]			3.53391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42674998	Eh
Dispersion correction	-0.00418065	Eh
Final Single Point Energy	-381.39497981	Eh
CPCM Dielectric	-0.05143658	Eh
Nuclear Repulsion	209.03770208	Eh

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