/9H2O/9Agua-solo/water CONF2

Title:	/9H2O/9Agua-solo/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497196
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF2_orca
O	0.432502	-1.298273	-2.052317
H	0.195162	-0.353886	-2.129108
H	-0.164329	-1.636647	-1.358096
H	0.822559	-0.839106	2.112141
H	-0.326390	-2.015906	0.812389
H	-1.071016	1.587581	-1.610580
O	0.272641	0.948342	2.197639
H	0.474840	1.533175	2.934287
O	-2.570260	1.812403	-0.913936
H	-3.202197	1.349821	-1.474344
H	0.795953	1.286519	1.428050
H	-2.500820	1.253383	-0.100103
O	-1.091182	-2.036884	0.186414
H	-1.476497	-2.914458	0.275877
O	1.054866	-1.737207	1.812005
H	1.701879	-1.579235	1.098974
O	-0.159730	1.426300	-1.966806
H	-0.072749	1.994262	-2.738243
O	2.561548	-0.978323	-0.413213
H	1.848982	-1.138714	-1.078410
H	3.367124	-1.345427	-0.790032
O	-2.265179	0.273861	1.264355
H	-1.437373	0.612511	1.657177
H	-1.995360	-0.578572	0.873860
O	1.706324	1.686281	0.048381
H	2.173083	0.843323	-0.091989
H	1.043610	1.700067	-0.672354

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	0.976777
O1	H3	0.976036
H4	O15	0.975004
H5	O13	0.988530
H6	O17	0.991640
O7	H11	0.990195
O7	H8	0.962063
O9	H10	0.963008
O9	H12	0.989772
O13	H14	0.962604
O15	H16	0.975702
O17	H18	0.961905
O19	H20	0.987908
O19	H21	0.962139
O22	H23	0.976860
O22	H24	0.975669
O25	H26	0.973728
O25	H27	0.979203

Solvation input


CPCM Dielectric	-0.06228915Eh
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	-686.59881617	Eh
Nuclear Repulsion	615.69343487	Eh
Electronic Energy	-1302.29225105	Eh
One Electron Energy	-2173.84608492	Eh
Two Electron Energy	871.55383388	Eh
Potential Energy	-1368.85687190	Eh
Kinetic Energy	682.25805573	Eh
Virial Ratio	2.00636234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24422	-0.01436	0.22985
y	-0.36151	0.03860	-0.32291
z	-0.97848	-0.07463	-1.05311
μ [Debye]			2.86011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59881617	Eh
Dispersion correction	-0.01074419	Eh
Final Single Point Energy	-686.52542557	Eh
CPCM Dielectric	-0.06228915	Eh
Nuclear Repulsion	615.69343487	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF2_orca
O	0.433265	-1.295715	-2.052548
H	0.193926	-0.351324	-2.124457
H	-0.163543	-1.638131	-1.360330
H	0.822603	-0.838109	2.110413
H	-0.328416	-2.013924	0.812742
H	-1.071963	1.588452	-1.610403
O	0.272296	0.948820	2.196057
H	0.478815	1.528720	2.935344
O	-2.573359	1.810665	-0.916831
H	-3.199020	1.339071	-1.475088
H	0.796063	1.287902	1.427411
H	-2.499998	1.258611	-0.098784
O	-1.091547	-2.036016	0.185062
H	-1.477835	-2.912667	0.276954
O	1.052825	-1.736945	1.811108
H	1.701045	-1.579592	1.098835
O	-0.158860	1.429550	-1.963352
H	-0.073729	1.990510	-2.740585
O	2.561771	-0.977134	-0.414238
H	1.847264	-1.142979	-1.075853
H	3.366722	-1.343813	-0.792212
O	-2.265466	0.274862	1.263078
H	-1.437354	0.611196	1.656625
H	-1.996410	-0.578917	0.875114
O	1.709079	1.687195	0.050016
H	2.174448	0.844049	-0.092277
H	1.045373	1.700864	-0.669786

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	0.976897
O1	H3	0.976009
H4	O15	0.974932
H5	O13	0.988352
H6	O17	0.991756
O7	H11	0.990013
O7	H8	0.962018
O9	H10	0.962031
O9	H12	0.989619
O13	H14	0.962382
O15	H16	0.975849
O17	H18	0.962296
O19	H20	0.987805
O19	H21	0.961906
O22	H23	0.976611
O22	H24	0.975626
O25	H26	0.973504
O25	H27	0.979187

Solvation input


CPCM Dielectric	-0.06224627Eh
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	-686.59885001	Eh
Nuclear Repulsion	615.73778598	Eh
Electronic Energy	-1302.33663599	Eh
One Electron Energy	-2173.92719947	Eh
Two Electron Energy	871.59056347	Eh
Potential Energy	-1368.86241906	Eh
Kinetic Energy	682.26356905	Eh
Virial Ratio	2.00635426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24803	-0.01479	0.23325
y	-0.38342	0.03893	-0.34449
z	-0.96807	-0.07464	-1.04271
μ [Debye]			2.85353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59885001	Eh
Dispersion correction	-0.01074639	Eh
Final Single Point Energy	-686.52545715	Eh
CPCM Dielectric	-0.06224627	Eh
Nuclear Repulsion	615.73778598	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF2_orca
O	0.432720	-1.295817	-2.051534
H	0.195026	-0.350919	-2.123996
H	-0.165159	-1.636330	-1.359428
H	0.821106	-0.837640	2.109314
H	-0.327786	-2.014324	0.811221
H	-1.071677	1.590050	-1.608327
O	0.273111	0.948886	2.195214
H	0.480844	1.527052	2.935477
O	-2.574930	1.807901	-0.916638
H	-3.197827	1.337643	-1.478623
H	0.797955	1.287806	1.427270
H	-2.502202	1.251990	-0.101465
O	-1.093136	-2.035186	0.186234
H	-1.479180	-2.911864	0.278243
O	1.051336	-1.737033	1.811523
H	1.699705	-1.580115	1.099308
O	-0.159005	1.429626	-1.961734
H	-0.073853	1.988989	-2.740203
O	2.561208	-0.978351	-0.413893
H	1.847989	-1.136397	-1.078757
H	3.366102	-1.343752	-0.793105
O	-2.265759	0.275526	1.265131
H	-1.436522	0.612652	1.655421
H	-1.996517	-0.577637	0.875928
O	1.711130	1.687550	0.050558
H	2.175710	0.843933	-0.091690
H	1.047613	1.700962	-0.669441

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	0.977027
O1	H3	0.975920
H4	O15	0.974984
H5	O13	0.988334
H6	O17	0.991767
O7	H11	0.989983
O7	H8	0.961987
O9	H10	0.961754
O9	H12	0.989360
O13	H14	0.962320
O15	H16	0.975836
O17	H18	0.962368
O19	H20	0.987777
O19	H21	0.961860
O22	H23	0.976532
O22	H24	0.975632
O25	H26	0.973529
O25	H27	0.979200

Solvation input


CPCM Dielectric	-0.06237238Eh
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	-686.59883160	Eh
Nuclear Repulsion	615.76270844	Eh
Electronic Energy	-1302.36154004	Eh
One Electron Energy	-2173.96797426	Eh
Two Electron Energy	871.60643423	Eh
Potential Energy	-1368.86279227	Eh
Kinetic Energy	682.26396067	Eh
Virial Ratio	2.00635366

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25635	-0.01421	0.24214
y	-0.37798	0.03975	-0.33823
z	-0.98433	-0.07518	-1.05951
μ [Debye]			2.89318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5988316	Eh
Dispersion correction	-0.01074819	Eh
Final Single Point Energy	-686.52543352	Eh
CPCM Dielectric	-0.06237238	Eh
Nuclear Repulsion	615.76270844	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF2_orca
O	0.432367	-1.295280	-2.051623
H	0.195125	-0.350297	-2.124232
H	-0.165339	-1.635408	-1.359165
H	0.820353	-0.838335	2.109617
H	-0.329671	-2.013518	0.812757
H	-1.071626	1.587758	-1.608855
O	0.274493	0.947762	2.195494
H	0.480893	1.527313	2.935018
O	-2.574893	1.805893	-0.918498
H	-3.199559	1.334826	-1.478623
H	0.799125	1.286620	1.427233
H	-2.502486	1.252166	-0.101710
O	-1.093794	-2.035038	0.186065
H	-1.480141	-2.911707	0.278113
O	1.051510	-1.737284	1.810778
H	1.699230	-1.579139	1.098391
O	-0.158366	1.429441	-1.961466
H	-0.073085	1.990593	-2.738315
O	2.561401	-0.976144	-0.415154
H	1.847179	-1.139603	-1.077791
H	3.366189	-1.343222	-0.793262
O	-2.265509	0.276327	1.265117
H	-1.436760	0.612644	1.657490
H	-1.996128	-0.576356	0.874814
O	1.711866	1.688284	0.050842
H	2.177003	0.844845	-0.091637
H	1.048628	1.702063	-0.669393

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	0.977010
O1	H3	0.975929
H4	O15	0.975114
H5	O13	0.988479
H6	O17	0.991687
O7	H11	0.990095
O7	H8	0.961965
O9	H10	0.962212
O9	H12	0.989444
O13	H14	0.962437
O15	H16	0.975729
O17	H18	0.962112
O19	H20	0.987886
O19	H21	0.961975
O22	H23	0.976673
O22	H24	0.975690
O25	H26	0.973675
O25	H27	0.979190

Solvation input


CPCM Dielectric	-0.06229200Eh
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	-686.59884993	Eh
Nuclear Repulsion	615.77021844	Eh
Electronic Energy	-1302.36906837	Eh
One Electron Energy	-2173.98728284	Eh
Two Electron Energy	871.61821447	Eh
Potential Energy	-1368.86112817	Eh
Kinetic Energy	682.26227824	Eh
Virial Ratio	2.00635617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25036	-0.01520	0.23517
y	-0.38012	0.03983	-0.34029
z	-0.97608	-0.07425	-1.05032
μ [Debye]			2.86928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59884993	Eh
Dispersion correction	-0.01074812	Eh
Final Single Point Energy	-686.5254417	Eh
CPCM Dielectric	-0.062292	Eh
Nuclear Repulsion	615.77021844	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF2_orca
O	0.432367	-1.295280	-2.051623
H	0.195125	-0.350297	-2.124232
H	-0.165339	-1.635408	-1.359165
H	0.820353	-0.838335	2.109617
H	-0.329671	-2.013518	0.812757
H	-1.071626	1.587758	-1.608855
O	0.274493	0.947762	2.195494
H	0.480893	1.527313	2.935018
O	-2.574893	1.805893	-0.918498
H	-3.199559	1.334826	-1.478623
H	0.799125	1.286620	1.427233
H	-2.502486	1.252166	-0.101710
O	-1.093794	-2.035038	0.186065
H	-1.480141	-2.911707	0.278113
O	1.051510	-1.737284	1.810778
H	1.699230	-1.579139	1.098391
O	-0.158366	1.429441	-1.961466
H	-0.073085	1.990593	-2.738315
O	2.561401	-0.976144	-0.415154
H	1.847179	-1.139603	-1.077791
H	3.366189	-1.343222	-0.793262
O	-2.265509	0.276327	1.265117
H	-1.436760	0.612644	1.657490
H	-1.996128	-0.576356	0.874814
O	1.711866	1.688284	0.050842
H	2.177003	0.844845	-0.091637
H	1.048628	1.702063	-0.669393

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	0.977010
O1	H3	0.975929
H4	O15	0.975114
H5	O13	0.988479
H6	O17	0.991687
O7	H11	0.990095
O7	H8	0.961965
O9	H10	0.962212
O9	H12	0.989444
O13	H14	0.962437
O15	H16	0.975729
O17	H18	0.962112
O19	H20	0.987886
O19	H21	0.961975
O22	H23	0.976673
O22	H24	0.975690
O25	H26	0.973675
O25	H27	0.979190

Solvation input


CPCM Dielectric	-0.06229924Eh
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	-686.59887563	Eh
Nuclear Repulsion	615.77021844	Eh
Electronic Energy	-1302.36909407	Eh
One Electron Energy	-2173.98739840	Eh
Two Electron Energy	871.61830432	Eh
Potential Energy	-1368.86136398	Eh
Kinetic Energy	682.26248835	Eh
Virial Ratio	2.00635589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25036	-0.01522	0.23514
y	-0.38012	0.04010	-0.34002
z	-0.97608	-0.07427	-1.05035
μ [Debye]			2.86913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59887563	Eh
Dispersion correction	-0.01074812	Eh
Final Single Point Energy	-686.5254674	Eh
CPCM Dielectric	-0.06229924	Eh
Nuclear Repulsion	615.77021844	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