/5H2O/5H2O-solo/water CONF3

Title:	/5H2O/5H2O-solo/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495441
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF3_orca
O	-0.422549	0.812590	2.076503
H	-0.689901	-0.066286	1.726704
H	0.068703	0.633472	2.879930
H	-0.947209	-1.586916	0.153498
O	-0.870588	-1.373692	-1.542138
H	-1.584129	-0.916549	-1.989968
O	1.244005	0.238665	-1.886275
H	1.222080	0.877199	-1.138318
H	-0.065666	-0.831907	-1.706224
H	2.097402	-0.194290	-1.836062
O	-1.072893	-1.614386	1.128180
H	-1.939844	-1.995012	1.274764
O	1.152931	1.923212	0.206335
H	0.766577	2.778786	0.014075
H	0.581386	1.517551	0.897731

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	0.982985
O1	H3	0.958596
H4	O11	0.983136
O5	H9	0.984050
O5	H6	0.958474
O7	H8	0.983690
O7	H10	0.958258
O11	H12	0.958106
O13	H15	0.984506
O13	H14	0.958249

Solvation input


CPCM Dielectric	-0.04247759Eh
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	-381.42471259	Eh
Nuclear Repulsion	206.94752757	Eh
Electronic Energy	-588.37224016	Eh
One Electron Energy	-938.09281619	Eh
Two Electron Energy	349.72057603	Eh
Potential Energy	-760.55471765	Eh
Kinetic Energy	379.13000506	Eh
Virial Ratio	2.00605256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45981	-0.01938	-0.47918
y	0.20249	0.00772	0.21021
z	0.25880	0.02541	0.28421
μ [Debye]			1.51355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42471259	Eh
Dispersion correction	-0.0039806	Eh
Final Single Point Energy	-381.39311327	Eh
CPCM Dielectric	-0.04247759	Eh
Nuclear Repulsion	206.94752757	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF3_orca
O	-0.439661	0.806835	2.071012
H	-0.699323	-0.085880	1.745579
H	0.074425	0.644833	2.867530
H	-0.996405	-1.566296	0.132893
O	-0.840601	-1.399751	-1.571398
H	-1.585989	-0.924229	-1.955601
O	1.250496	0.261881	-1.902954
H	1.218703	0.876833	-1.133069
H	-0.063804	-0.805841	-1.707723
H	2.089691	-0.201649	-1.823912
O	-1.044071	-1.639515	1.116836
H	-1.934050	-1.960875	1.299547
O	1.167894	1.918357	0.219620
H	0.761691	2.761496	-0.002132
H	0.581311	1.516242	0.902516

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	0.985023
O1	H3	0.961754
H4	O11	0.987814
O5	H9	0.987283
O5	H6	0.964021
O7	H8	0.985850
O7	H10	0.961954
O11	H12	0.963700
O13	H15	0.985963
O13	H14	0.961799

Solvation input


CPCM Dielectric	-0.04454430Eh
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	-381.42610786	Eh
Nuclear Repulsion	206.38503802	Eh
Electronic Energy	-587.81114588	Eh
One Electron Energy	-936.91349987	Eh
Two Electron Energy	349.10235399	Eh
Potential Energy	-760.49409303	Eh
Kinetic Energy	379.06798518	Eh
Virial Ratio	2.00622084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61750	-0.01074	-0.62824
y	0.29884	0.00900	0.30784
z	0.38238	0.01896	0.40134
μ [Debye]			2.05010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42610786	Eh
Dispersion correction	-0.00398046	Eh
Final Single Point Energy	-381.39451034	Eh
CPCM Dielectric	-0.0445443	Eh
Nuclear Repulsion	206.38503802	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF3_orca
O	-0.462870	0.804845	2.068749
H	-0.695516	-0.095406	1.739339
H	0.075821	0.647407	2.851911
H	-0.995847	-1.563143	0.125429
O	-0.819957	-1.413195	-1.578152
H	-1.586677	-0.930169	-1.916235
O	1.246631	0.286646	-1.914034
H	1.220632	0.882240	-1.126945
H	-0.061966	-0.791593	-1.711523
H	2.066089	-0.213532	-1.813731
O	-1.024478	-1.653691	1.108891
H	-1.937353	-1.916265	1.296688
O	1.182453	1.911245	0.237320
H	0.753882	2.737366	-0.016679
H	0.579463	1.509688	0.907708

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	0.986452
O1	H3	0.963492
H4	O11	0.988037
O5	H9	0.989306
O5	H6	0.967199
O7	H8	0.987379
O7	H10	0.965272
O11	H12	0.968274
O13	H15	0.987049
O13	H14	0.964710

Solvation input


CPCM Dielectric	-0.04612001Eh
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	-381.42647657	Eh
Nuclear Repulsion	206.27597519	Eh
Electronic Energy	-587.70245177	Eh
One Electron Energy	-936.62340989	Eh
Two Electron Energy	348.92095813	Eh
Potential Energy	-760.46464524	Eh
Kinetic Energy	379.03816867	Eh
Virial Ratio	2.00630097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68672	-0.00675	-0.69347
y	0.32869	0.00813	0.33682
z	0.40820	0.01446	0.42266
μ [Debye]			2.23475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42647657	Eh
Dispersion correction	-0.00399734	Eh
Final Single Point Energy	-381.39477927	Eh
CPCM Dielectric	-0.04612001	Eh
Nuclear Repulsion	206.27597519	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF3_orca
O	-0.475118	0.807271	2.068733
H	-0.698825	-0.093979	1.735295
H	0.075628	0.648177	2.843076
H	-0.982576	-1.564560	0.126499
O	-0.813651	-1.413936	-1.573676
H	-1.583018	-0.936100	-1.903321
O	1.240024	0.296626	-1.917848
H	1.219150	0.886379	-1.126289
H	-0.060468	-0.790068	-1.712707
H	2.051075	-0.214318	-1.814477
O	-1.023650	-1.649238	1.106762
H	-1.935187	-1.903667	1.288619
O	1.190013	1.903834	0.245445
H	0.755733	2.722904	-0.018392
H	0.581177	1.503116	0.911017

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	0.986650
O1	H3	0.963452
H4	O11	0.984771
O5	H9	0.987839
O5	H6	0.963804
O7	H8	0.987325
O7	H10	0.964133
O11	H12	0.963694
O13	H15	0.987037
O13	H14	0.963890

Solvation input


CPCM Dielectric	-0.04615411Eh
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	-381.42666142	Eh
Nuclear Repulsion	206.52996903	Eh
Electronic Energy	-587.95663045	Eh
One Electron Energy	-937.07595074	Eh
Two Electron Energy	349.11932029	Eh
Potential Energy	-760.48884904	Eh
Kinetic Energy	379.06218762	Eh
Virial Ratio	2.00623769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67633	-0.00965	-0.68598
y	0.30695	0.00699	0.31394
z	0.39162	0.01147	0.40309
μ [Debye]			2.17410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42666142	Eh
Dispersion correction	-0.00400971	Eh
Final Single Point Energy	-381.39493482	Eh
CPCM Dielectric	-0.04615411	Eh
Nuclear Repulsion	206.52996903	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF3_orca
O	-0.487812	0.806769	2.064889
H	-0.700734	-0.095405	1.725811
H	0.065798	0.648534	2.835140
H	-0.962154	-1.571010	0.126468
O	-0.805423	-1.417614	-1.571830
H	-1.581726	-0.940407	-1.881069
O	1.232029	0.307141	-1.920682
H	1.216436	0.892245	-1.126300
H	-0.058261	-0.789149	-1.713979
H	2.034897	-0.211628	-1.818712
O	-1.015973	-1.652346	1.106161
H	-1.937649	-1.872983	1.282858
O	1.196444	1.894149	0.253362
H	0.762333	2.707862	-0.018019
H	0.582103	1.496288	0.914654

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	0.987030
O1	H3	0.961670
H4	O11	0.984536
O5	H9	0.986623
O5	H6	0.962290
O7	H8	0.986728
O7	H10	0.961310
O11	H12	0.964048
O13	H15	0.986415
O13	H14	0.961368

Solvation input


CPCM Dielectric	-0.04638432Eh
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	-381.42680056	Eh
Nuclear Repulsion	206.80393498	Eh
Electronic Energy	-588.23073554	Eh
One Electron Energy	-937.57218612	Eh
Two Electron Energy	349.34145059	Eh
Potential Energy	-760.51321424	Eh
Kinetic Energy	379.08641368	Eh
Virial Ratio	2.00617376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68044	-0.01078	-0.69122
y	0.32308	0.00683	0.32991
z	0.38543	0.00864	0.39407
μ [Debye]			2.18937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42680056	Eh
Dispersion correction	-0.00402516	Eh
Final Single Point Energy	-381.39501892	Eh
CPCM Dielectric	-0.04638432	Eh
Nuclear Repulsion	206.80393498	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF3_orca
O	-0.490550	0.806637	2.062477
H	-0.703356	-0.095342	1.723398
H	0.060409	0.650287	2.834491
H	-0.955116	-1.574423	0.124861
O	-0.801639	-1.418176	-1.572434
H	-1.584209	-0.942801	-1.869985
O	1.231267	0.312485	-1.922469
H	1.218068	0.892934	-1.124295
H	-0.058679	-0.783896	-1.715017
H	2.029335	-0.214955	-1.821290
O	-1.016117	-1.650602	1.105801
H	-1.935184	-1.868904	1.281038
O	1.198896	1.891565	0.256408
H	0.764872	2.703921	-0.019540
H	0.582317	1.493719	0.915311

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	0.986827
O1	H3	0.961253
H4	O11	0.985783
O5	H9	0.987234
O5	H6	0.962774
O7	H8	0.987004
O7	H10	0.961947
O11	H12	0.960754
O13	H15	0.986207
O13	H14	0.961481

Solvation input


CPCM Dielectric	-0.04643178Eh
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	-381.42684687	Eh
Nuclear Repulsion	206.87505526	Eh
Electronic Energy	-588.30190213	Eh
One Electron Energy	-937.70679196	Eh
Two Electron Energy	349.40488983	Eh
Potential Energy	-760.51920993	Eh
Kinetic Energy	379.09236306	Eh
Virial Ratio	2.00615809

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68692	-0.01169	-0.69860
y	0.31357	0.00612	0.31969
z	0.39071	0.00730	0.39801
μ [Debye]			2.19929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42684687	Eh
Dispersion correction	-0.00402929	Eh
Final Single Point Energy	-381.39504095	Eh
CPCM Dielectric	-0.04643178	Eh
Nuclear Repulsion	206.87505526	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF3_orca
O	-0.491402	0.804177	2.060180
H	-0.701325	-0.098837	1.721454
H	0.058591	0.651288	2.834250
H	-0.951611	-1.577915	0.124759
O	-0.800621	-1.416776	-1.570181
H	-1.584098	-0.944456	-1.866135
O	1.231034	0.313874	-1.922531
H	1.218036	0.893157	-1.123450
H	-0.058156	-0.782269	-1.713577
H	2.028872	-0.214346	-1.824558
O	-1.015027	-1.654929	1.106680
H	-1.939179	-1.859123	1.279696
O	1.198462	1.891211	0.257288
H	0.765958	2.704281	-0.020226
H	0.580780	1.493114	0.915123

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	0.987035
O1	H3	0.961796
H4	O11	0.986976
O5	H9	0.987125
O5	H6	0.961515
O7	H8	0.987050
O7	H10	0.961853
O11	H12	0.962126
O13	H15	0.986286
O13	H14	0.961851

Solvation input


CPCM Dielectric	-0.04648277Eh
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	-381.42688586	Eh
Nuclear Repulsion	206.90774641	Eh
Electronic Energy	-588.33463228	Eh
One Electron Energy	-937.77111700	Eh
Two Electron Energy	349.43648472	Eh
Potential Energy	-760.51325804	Eh
Kinetic Energy	379.08637218	Eh
Virial Ratio	2.00617409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68838	-0.01182	-0.70020
y	0.32444	0.00634	0.33077
z	0.38660	0.00634	0.39294
μ [Debye]			2.20726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42688586	Eh
Dispersion correction	-0.00403139	Eh
Final Single Point Energy	-381.39505837	Eh
CPCM Dielectric	-0.04648277	Eh
Nuclear Repulsion	206.90774641	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF3_orca
O	-0.491402	0.804177	2.060180
H	-0.701325	-0.098837	1.721454
H	0.058591	0.651288	2.834250
H	-0.951611	-1.577915	0.124759
O	-0.800621	-1.416776	-1.570181
H	-1.584098	-0.944456	-1.866135
O	1.231034	0.313874	-1.922531
H	1.218036	0.893157	-1.123450
H	-0.058156	-0.782269	-1.713577
H	2.028872	-0.214346	-1.824558
O	-1.015027	-1.654929	1.106680
H	-1.939179	-1.859123	1.279696
O	1.198462	1.891211	0.257288
H	0.765958	2.704281	-0.020226
H	0.580780	1.493114	0.915123

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	0.987035
O1	H3	0.961796
H4	O11	0.986976
O5	H9	0.987125
O5	H6	0.961515
O7	H8	0.987050
O7	H10	0.961853
O11	H12	0.962126
O13	H15	0.986286
O13	H14	0.961851

Solvation input


CPCM Dielectric	-0.04648319Eh
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	-381.42690572	Eh
Nuclear Repulsion	206.90774641	Eh
Electronic Energy	-588.33465213	Eh
One Electron Energy	-937.77243677	Eh
Two Electron Energy	349.43778464	Eh
Potential Energy	-760.51457790	Eh
Kinetic Energy	379.08767218	Eh
Virial Ratio	2.00617069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68838	-0.01183	-0.70022
y	0.32444	0.00632	0.33076
z	0.38660	0.00607	0.39267
μ [Debye]			2.20698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42690572	Eh
Dispersion correction	-0.00403139	Eh
Final Single Point Energy	-381.39507822	Eh
CPCM Dielectric	-0.04648319	Eh
Nuclear Repulsion	206.90774641	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