/5H2O/5H2O-solo/water CONF6

Title:	/5H2O/5H2O-solo/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495455
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 )
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 CONF6_orca
O	-0.212540	0.669412	2.146928
H	-0.718501	-0.060105	1.725822
H	-0.832147	1.134308	2.710750
H	-1.193438	-1.474510	0.100193
O	-0.315408	-1.835423	-1.311626
H	0.193553	-1.034717	-1.571651
O	1.088499	0.365918	-1.944562
H	0.702923	0.900672	-2.639988
H	0.333128	-2.530860	-1.193589
H	1.128946	0.945245	-1.149544
O	-1.709917	-1.175881	0.882516
H	-2.562814	-0.904626	0.539551
O	1.165596	1.945096	0.225263
H	0.636322	1.501075	0.924074
H	2.054383	2.013687	0.577883

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	0.958090
O1	H2	0.982610
H4	O11	0.983849
O5	H6	0.983760
O5	H9	0.958209
O7	H10	0.984535
O7	H8	0.958253
O11	H12	0.958456
O13	H15	0.958639
O13	H14	0.982661

Solvation input


CPCM Dielectric	-0.04223817Eh
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	-381.42456576	Eh
Nuclear Repulsion	206.51005054	Eh
Electronic Energy	-587.93461630	Eh
One Electron Energy	-937.23100044	Eh
Two Electron Energy	349.29638415	Eh
Potential Energy	-760.55430853	Eh
Kinetic Energy	379.12974277	Eh
Virial Ratio	2.00605287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24147	0.00317	-0.23830
y	0.45940	0.03408	0.49349
z	0.02203	0.00686	0.02889
μ [Debye]			1.39487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42456576	Eh
Dispersion correction	-0.00395803	Eh
Final Single Point Energy	-381.39299549	Eh
CPCM Dielectric	-0.04223817	Eh
Nuclear Repulsion	206.51005054	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF6_orca
O	-0.201663	0.636276	2.159890
H	-0.769195	-0.033992	1.709037
H	-0.810108	1.161578	2.690890
H	-1.190842	-1.466852	0.081147
O	-0.321109	-1.837150	-1.338609
H	0.194809	-1.029614	-1.570231
O	1.109350	0.364599	-1.941745
H	0.687166	0.887923	-2.629486
H	0.335231	-2.522207	-1.179876
H	1.129813	0.946161	-1.145776
O	-1.703841	-1.225108	0.888897
H	-2.541520	-0.882615	0.556960
O	1.150194	1.950499	0.231808
H	0.639169	1.504198	0.945497
H	2.051129	2.005603	0.563620

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	0.963384
O1	H2	0.987229
H4	O11	0.986949
O5	H6	0.985867
O5	H9	0.961916
O7	H10	0.986002
O7	H8	0.961819
O11	H12	0.963945
O13	H15	0.961675
O13	H14	0.984725

Solvation input


CPCM Dielectric	-0.04426608Eh
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	-381.42594122	Eh
Nuclear Repulsion	205.93133554	Eh
Electronic Energy	-587.35727676	Eh
One Electron Energy	-936.01592111	Eh
Two Electron Energy	348.65864435	Eh
Potential Energy	-760.49736270	Eh
Kinetic Energy	379.07142148	Eh
Virial Ratio	2.00621128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28318	0.00468	-0.27850
y	0.65919	0.02486	0.68404
z	0.01773	0.00110	0.01883
μ [Debye]			1.87789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42594122	Eh
Dispersion correction	-0.00395858	Eh
Final Single Point Energy	-381.39437718	Eh
CPCM Dielectric	-0.04426608	Eh
Nuclear Repulsion	205.93133554	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF6_orca
O	-0.193817	0.609730	2.164984
H	-0.778280	-0.038178	1.701579
H	-0.808739	1.179555	2.649373
H	-1.195124	-1.466497	0.069127
O	-0.327175	-1.829432	-1.359988
H	0.202731	-1.024041	-1.572429
O	1.132132	0.366194	-1.936080
H	0.668642	0.874014	-2.613121
H	0.329066	-2.507203	-1.156695
H	1.130657	0.949462	-1.139682
O	-1.694619	-1.249394	0.894663
H	-2.517679	-0.851347	0.576772
O	1.131255	1.961264	0.238972
H	0.637728	1.491099	0.951936
H	2.041824	1.994071	0.552614

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	0.968226
O1	H2	0.987991
H4	O11	0.989009
O5	H6	0.987211
O5	H9	0.965067
O7	H10	0.987144
O7	H8	0.964929
O11	H12	0.967948
O13	H15	0.963630
O13	H14	0.986378

Solvation input


CPCM Dielectric	-0.04594677Eh
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	-381.42633915	Eh
Nuclear Repulsion	205.79188261	Eh
Electronic Energy	-587.21822175	Eh
One Electron Energy	-935.66466557	Eh
Two Electron Energy	348.44644381	Eh
Potential Energy	-760.46111924	Eh
Kinetic Energy	379.03478009	Eh
Virial Ratio	2.00630960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32023	0.00300	-0.31723
y	0.73598	0.01747	0.75346
z	0.01196	0.00111	0.01307
μ [Debye]			2.07822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42633915	Eh
Dispersion correction	-0.00397401	Eh
Final Single Point Energy	-381.394678	Eh
CPCM Dielectric	-0.04594677	Eh
Nuclear Repulsion	205.79188261	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF6_orca
O	-0.194434	0.608035	2.158826
H	-0.769979	-0.046565	1.700525
H	-0.809406	1.177026	2.635486
H	-1.196295	-1.466755	0.068598
O	-0.331495	-1.823650	-1.364891
H	0.203472	-1.020761	-1.573530
O	1.141096	0.365185	-1.931597
H	0.668148	0.867643	-2.604627
H	0.321504	-2.499541	-1.150414
H	1.133316	0.948816	-1.135560
O	-1.689895	-1.247532	0.895272
H	-2.509887	-0.847686	0.584610
O	1.123365	1.967445	0.240172
H	0.633161	1.489639	0.950497
H	2.035947	1.987992	0.548655

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	0.963922
O1	H2	0.984781
H4	O11	0.987466
O5	H6	0.987092
O5	H9	0.963969
O7	H10	0.987097
O7	H8	0.963905
O11	H12	0.963730
O13	H15	0.963530
O13	H14	0.986489

Solvation input


CPCM Dielectric	-0.04590320Eh
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	-381.42653120	Eh
Nuclear Repulsion	206.06221067	Eh
Electronic Energy	-587.48874187	Eh
One Electron Energy	-936.15643609	Eh
Two Electron Energy	348.66769422	Eh
Potential Energy	-760.48624503	Eh
Kinetic Energy	379.05971383	Eh
Virial Ratio	2.00624392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32237	-0.00322	-0.32558
y	0.70821	0.01579	0.72399
z	0.02387	0.00250	0.02637
μ [Debye]			2.01887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4265312	Eh
Dispersion correction	-0.00398517	Eh
Final Single Point Energy	-381.39484691	Eh
CPCM Dielectric	-0.0459032	Eh
Nuclear Repulsion	206.06221067	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF6_orca
O	-0.188221	0.595908	2.156956
H	-0.754344	-0.066137	1.699050
H	-0.809748	1.183341	2.601227
H	-1.197027	-1.466661	0.069796
O	-0.336446	-1.814192	-1.369667
H	0.203819	-1.014712	-1.574875
O	1.152401	0.364136	-1.924860
H	0.669913	0.857551	-2.594356
H	0.310691	-2.487941	-1.142048
H	1.136853	0.949086	-1.130543
O	-1.686828	-1.252624	0.898472
H	-2.495329	-0.827347	0.595052
O	1.108165	1.971857	0.243052
H	0.623787	1.480355	0.948831
H	2.020935	1.986649	0.545936

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	0.963717
O1	H2	0.984112
H4	O11	0.986114
O5	H6	0.986491
O5	H9	0.961527
O7	H10	0.986584
O7	H8	0.961498
O11	H12	0.962600
O13	H15	0.961825
O13	H14	0.987077

Solvation input


CPCM Dielectric	-0.04626010Eh
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	-381.42672398	Eh
Nuclear Repulsion	206.38430071	Eh
Electronic Energy	-587.81102468	Eh
One Electron Energy	-936.73881641	Eh
Two Electron Energy	348.92779173	Eh
Potential Energy	-760.51087202	Eh
Kinetic Energy	379.08414804	Eh
Virial Ratio	2.00617957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32345	-0.00965	-0.33309
y	0.71917	0.01206	0.73123
z	0.00846	0.00377	0.01223
μ [Debye]			2.04264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42672398	Eh
Dispersion correction	-0.00400396	Eh
Final Single Point Energy	-381.39497076	Eh
CPCM Dielectric	-0.0462601	Eh
Nuclear Repulsion	206.38430071	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF6_orca
O	-0.184717	0.589912	2.155327
H	-0.747514	-0.078208	1.698549
H	-0.805789	1.182153	2.588196
H	-1.200236	-1.463934	0.065163
O	-0.336946	-1.809732	-1.373120
H	0.208118	-1.012159	-1.573829
O	1.159272	0.364585	-1.922822
H	0.668604	0.851447	-2.591602
H	0.305537	-2.484038	-1.131435
H	1.137680	0.949122	-1.128429
O	-1.686723	-1.255006	0.897404
H	-2.489367	-0.812803	0.601982
O	1.099870	1.971933	0.243826
H	0.618186	1.475453	0.948147
H	2.012637	1.990521	0.544669

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	0.961174
O1	H2	0.985784
H4	O11	0.986380
O5	H6	0.986662
O5	H9	0.962229
O7	H10	0.986514
O7	H8	0.961799
O11	H12	0.962837
O13	H15	0.961247
O13	H14	0.987208

Solvation input


CPCM Dielectric	-0.04645929Eh
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	-381.42681692	Eh
Nuclear Repulsion	206.51919296	Eh
Electronic Energy	-587.94600989	Eh
One Electron Energy	-936.98930322	Eh
Two Electron Energy	349.04329333	Eh
Potential Energy	-760.51566614	Eh
Kinetic Energy	379.08884922	Eh
Virial Ratio	2.00616733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32766	-0.01340	-0.34107
y	0.72763	0.00972	0.73734
z	0.01680	0.00511	0.02191
μ [Debye]			2.06572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42681692	Eh
Dispersion correction	-0.00401282	Eh
Final Single Point Energy	-381.39501482	Eh
CPCM Dielectric	-0.04645929	Eh
Nuclear Repulsion	206.51919296	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF6_orca
O	-0.176783	0.575092	2.160438
H	-0.736679	-0.098509	1.702167
H	-0.804429	1.189571	2.557648
H	-1.203502	-1.458214	0.058657
O	-0.336616	-1.802751	-1.375557
H	0.215319	-1.008384	-1.571276
O	1.166927	0.366815	-1.920508
H	0.667866	0.843313	-2.590882
H	0.297047	-2.479973	-1.118906
H	1.135924	0.951744	-1.126487
O	-1.685611	-1.255078	0.895049
H	-2.479804	-0.792305	0.612210
O	1.085682	1.968782	0.247006
H	0.612926	1.460925	0.950572
H	2.000329	1.998183	0.541898

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	0.964002
O1	H2	0.988552
H4	O11	0.986532
O5	H6	0.986893
O5	H9	0.962304
O7	H10	0.986698
O7	H8	0.962036
O11	H12	0.961717
O13	H15	0.961460
O13	H14	0.988141

Solvation input


CPCM Dielectric	-0.04684687Eh
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	-381.42694142	Eh
Nuclear Repulsion	206.71816328	Eh
Electronic Energy	-588.14510470	Eh
One Electron Energy	-937.36551191	Eh
Two Electron Energy	349.22040721	Eh
Potential Energy	-760.51001614	Eh
Kinetic Energy	379.08307473	Eh
Virial Ratio	2.00618299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33478	-0.01674	-0.35151
y	0.74965	0.00557	0.75522
z	0.00228	0.00436	0.00664
μ [Debye]			2.11742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42694142	Eh
Dispersion correction	-0.00402643	Eh
Final Single Point Energy	-381.39504018	Eh
CPCM Dielectric	-0.04684687	Eh
Nuclear Repulsion	206.71816328	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF6_orca
O	-0.180354	0.579977	2.159914
H	-0.742546	-0.091031	1.702118
H	-0.804520	1.183767	2.572603
H	-1.200724	-1.458447	0.062178
O	-0.334925	-1.806407	-1.370353
H	0.212469	-1.010587	-1.570908
O	1.160708	0.366064	-1.922672
H	0.671626	0.847394	-2.595776
H	0.301250	-2.484130	-1.125985
H	1.134510	0.951260	-1.128775
O	-1.687453	-1.253436	0.895426
H	-2.483160	-0.796635	0.605886
O	1.090923	1.966700	0.244910
H	0.616104	1.464653	0.950495
H	2.004677	2.000073	0.542971

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	0.961487
O1	H2	0.987871
H4	O11	0.986528
O5	H6	0.986505
O5	H9	0.961115
O7	H10	0.986617
O7	H8	0.961223
O11	H12	0.962107
O13	H15	0.961717
O13	H14	0.987600

Solvation input


CPCM Dielectric	-0.04654430Eh
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	-381.42690100	Eh
Nuclear Repulsion	206.69032075	Eh
Electronic Energy	-588.11722175	Eh
One Electron Energy	-937.32658213	Eh
Two Electron Energy	349.20936038	Eh
Potential Energy	-760.51891927	Eh
Kinetic Energy	379.09201828	Eh
Virial Ratio	2.00615915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32305	-0.01429	-0.33734
y	0.74956	0.00699	0.75655
z	0.00030	0.00361	0.00391
μ [Debye]			2.10553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.426901	Eh
Dispersion correction	-0.00402067	Eh
Final Single Point Energy	-381.39504642	Eh
CPCM Dielectric	-0.0465443	Eh
Nuclear Repulsion	206.69032075	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF6_orca
O	-0.180354	0.579977	2.159914
H	-0.742546	-0.091031	1.702118
H	-0.804520	1.183767	2.572603
H	-1.200724	-1.458447	0.062178
O	-0.334925	-1.806407	-1.370353
H	0.212469	-1.010587	-1.570908
O	1.160708	0.366064	-1.922672
H	0.671626	0.847394	-2.595776
H	0.301250	-2.484130	-1.125985
H	1.134510	0.951260	-1.128775
O	-1.687453	-1.253436	0.895426
H	-2.483160	-0.796635	0.605886
O	1.090923	1.966700	0.244910
H	0.616104	1.464653	0.950495
H	2.004677	2.000073	0.542971

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	0.961487
O1	H2	0.987871
H4	O11	0.986528
O5	H6	0.986505
O5	H9	0.961115
O7	H10	0.986617
O7	H8	0.961223
O11	H12	0.962107
O13	H15	0.961717
O13	H14	0.987600

Solvation input


CPCM Dielectric	-0.04654483Eh
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	-381.42685897	Eh
Nuclear Repulsion	206.69032075	Eh
Electronic Energy	-588.11717973	Eh
One Electron Energy	-937.32422797	Eh
Two Electron Energy	349.20704825	Eh
Potential Energy	-760.51595883	Eh
Kinetic Energy	379.08909986	Eh
Virial Ratio	2.00616678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32305	-0.01430	-0.33735
y	0.74956	0.00704	0.75660
z	0.00030	0.00363	0.00393
μ [Debye]			2.10564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42685897	Eh
Dispersion correction	-0.00402067	Eh
Final Single Point Energy	-381.39500439	Eh
CPCM Dielectric	-0.04654483	Eh
Nuclear Repulsion	206.69032075	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances