/9H2O/9Agua-solo/water CONF134

Title:	/9H2O/9Agua-solo/water CONF134_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497148
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 CONF134_orca
O	-1.747120	1.415572	2.610491
H	-0.778199	1.289006	2.591024
H	-2.093529	0.518378	2.567050
H	-2.693313	-1.131344	-0.523997
H	-0.693518	-1.378180	0.753478
H	-1.089870	-0.987014	-2.200301
O	2.049587	-2.297072	-0.194503
H	1.298496	-2.102589	0.413905
O	-1.746590	1.820110	-0.162659
H	-0.788354	1.935603	-0.310421
H	2.837726	-2.160822	0.339672
H	-1.828853	1.787416	0.811484
O	-0.027937	-1.644667	1.417600
H	0.327721	-0.802374	1.756675
O	-1.785922	-0.816612	-0.589297
H	-1.831880	0.164740	-0.448658
O	-0.601564	-1.027419	-3.049630
H	-0.388716	-1.959499	-3.157254
O	1.041555	1.803728	-0.358082
H	1.350524	1.071112	-0.960588
H	1.593176	2.567433	-0.553737
O	1.792357	-0.185257	-1.916458
H	0.970502	-0.432250	-2.388850
H	1.941443	-0.935974	-1.299711
O	0.919976	0.883107	2.163611
H	1.066530	1.263022	1.265903
H	1.714598	1.068453	2.673251

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	0.962727
O1	H2	0.977346
H4	O15	0.962642
H5	O13	0.977278
H6	O17	0.980528
O7	H11	0.961806
O7	H8	0.985962
O9	H10	0.976416
O9	H12	0.978157
O13	H14	0.975152
O15	H16	0.992443
O17	H18	0.962112
O19	H20	0.997598
O19	H21	0.962191
O22	H24	0.982944
O22	H23	0.979595
O25	H26	0.985745
O25	H27	0.962034

Solvation input


CPCM Dielectric	-0.07616066Eh
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	-686.59326753	Eh
Nuclear Repulsion	609.58949584	Eh
Electronic Energy	-1296.18276337	Eh
One Electron Energy	-2161.09787813	Eh
Two Electron Energy	864.91511476	Eh
Potential Energy	-1368.87740962	Eh
Kinetic Energy	682.28414209	Eh
Virial Ratio	2.00631573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93707	-0.02342	0.91366
y	-0.10643	0.16857	0.06214
z	1.23754	0.15742	1.39495
μ [Debye]			4.24147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59326753	Eh
Dispersion correction	-0.01068403	Eh
Final Single Point Energy	-686.52384714	Eh
CPCM Dielectric	-0.07616066	Eh
Nuclear Repulsion	609.58949584	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF134_orca
O	-1.747441	1.415974	2.610020
H	-0.778539	1.289345	2.590851
H	-2.094043	0.518847	2.567515
H	-2.693267	-1.131476	-0.523211
H	-0.692915	-1.379351	0.752269
H	-1.088209	-0.988947	-2.197713
O	2.053699	-2.298808	-0.192365
H	1.296317	-2.107914	0.409805
O	-1.745722	1.820565	-0.162941
H	-0.787264	1.934821	-0.310288
H	2.836846	-2.144886	0.344531
H	-1.828396	1.787590	0.811173
O	-0.026650	-1.644539	1.416269
H	0.324500	-0.801471	1.758236
O	-1.786075	-0.816261	-0.588915
H	-1.832253	0.164916	-0.446832
O	-0.601365	-1.024943	-3.048074
H	-0.394411	-1.957462	-3.164187
O	1.042639	1.802805	-0.357560
H	1.347274	1.072003	-0.964592
H	1.594574	2.566361	-0.552938
O	1.792679	-0.186850	-1.915585
H	0.972209	-0.434992	-2.389864
H	1.940461	-0.936713	-1.297472
O	0.919348	0.884356	2.164381
H	1.069540	1.257254	1.264296
H	1.715269	1.066325	2.673204

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	0.962692
O1	H2	0.977330
H4	O15	0.962640
H5	O13	0.977307
H6	O17	0.980524
O7	H11	0.961909
O7	H8	0.986244
O9	H10	0.976426
O9	H12	0.978172
O13	H14	0.975198
O15	H16	0.992486
O17	H18	0.962239
O19	H20	0.997678
O19	H21	0.962197
O22	H24	0.982954
O22	H23	0.979636
O25	H26	0.985781
O25	H27	0.962031

Solvation input


CPCM Dielectric	-0.07620637Eh
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	-686.59331074	Eh
Nuclear Repulsion	609.59289790	Eh
Electronic Energy	-1296.18620864	Eh
One Electron Energy	-2161.10039684	Eh
Two Electron Energy	864.91418820	Eh
Potential Energy	-1368.87664384	Eh
Kinetic Energy	682.28333310	Eh
Virial Ratio	2.00631699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92015	-0.02456	0.89559
y	-0.10850	0.16878	0.06028
z	1.22717	0.15698	1.38415
μ [Debye]			4.19326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59331074	Eh
Dispersion correction	-0.01068542	Eh
Final Single Point Energy	-686.52388587	Eh
CPCM Dielectric	-0.07620637	Eh
Nuclear Repulsion	609.5928979	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF134_orca
O	-1.747166	1.415971	2.610073
H	-0.778370	1.288513	2.590785
H	-2.094638	0.519192	2.567465
H	-2.693303	-1.131515	-0.523067
H	-0.693412	-1.378965	0.751197
H	-1.089090	-0.987180	-2.198698
O	2.053537	-2.297563	-0.190731
H	1.299083	-2.104687	0.414308
O	-1.745476	1.820238	-0.162803
H	-0.787064	1.934591	-0.310481
H	2.838632	-2.142153	0.342752
H	-1.827868	1.787721	0.811361
O	-0.028448	-1.645403	1.415937
H	0.325286	-0.803032	1.756877
O	-1.786096	-0.816479	-0.589425
H	-1.831984	0.164825	-0.447970
O	-0.601940	-1.024963	-3.048886
H	-0.395926	-1.957755	-3.163938
O	1.042492	1.801760	-0.358327
H	1.351794	1.068772	-0.960261
H	1.594757	2.565155	-0.553467
O	1.792011	-0.187633	-1.916588
H	0.970024	-0.434433	-2.389017
H	1.940337	-0.938064	-1.299318
O	0.919498	0.882793	2.163804
H	1.066757	1.261812	1.265812
H	1.715364	1.064988	2.672632

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	0.962686
O1	H2	0.977335
H4	O15	0.962640
H5	O13	0.977264
H6	O17	0.980593
O7	H11	0.961837
O7	H8	0.986141
O9	H10	0.976442
O9	H12	0.978183
O13	H14	0.975170
O15	H16	0.992508
O17	H18	0.962174
O19	H20	0.997629
O19	H21	0.962210
O22	H24	0.982939
O22	H23	0.979674
O25	H26	0.985764
O25	H27	0.962031

Solvation input


CPCM Dielectric	-0.07629172Eh
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	-686.59331416	Eh
Nuclear Repulsion	609.62367114	Eh
Electronic Energy	-1296.21698530	Eh
One Electron Energy	-2161.16095612	Eh
Two Electron Energy	864.94397081	Eh
Potential Energy	-1368.87735986	Eh
Kinetic Energy	682.28404570	Eh
Virial Ratio	2.00631594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92688	-0.02499	0.90189
y	-0.09960	0.16900	0.06940
z	1.23261	0.15690	1.38951
μ [Debye]			4.21429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59331416	Eh
Dispersion correction	-0.01068641	Eh
Final Single Point Energy	-686.52387813	Eh
CPCM Dielectric	-0.07629172	Eh
Nuclear Repulsion	609.62367114	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF134_orca
O	-1.747526	1.416190	2.609989
H	-0.778588	1.289726	2.590626
H	-2.094144	0.519071	2.567563
H	-2.693497	-1.131322	-0.523205
H	-0.694256	-1.379261	0.751115
H	-1.090216	-0.986607	-2.199027
O	2.055490	-2.294486	-0.189222
H	1.300012	-2.102942	0.414899
O	-1.744660	1.820068	-0.162665
H	-0.786132	1.934620	-0.309487
H	2.839228	-2.139381	0.346152
H	-1.827921	1.787580	0.811432
O	-0.028822	-1.646058	1.415265
H	0.325362	-0.803889	1.756155
O	-1.786142	-0.816663	-0.589310
H	-1.831653	0.164782	-0.448658
O	-0.603242	-1.024374	-3.049370
H	-0.397228	-1.957033	-3.164860
O	1.043614	1.800345	-0.357574
H	1.349202	1.069125	-0.963539
H	1.595907	2.563765	-0.552533
O	1.791301	-0.187935	-1.917669
H	0.969902	-0.436900	-2.390126
H	1.940602	-0.936933	-1.298977
O	0.918930	0.882783	2.164507
H	1.068307	1.257908	1.265214
H	1.714950	1.064296	2.673341

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	0.962687
O1	H2	0.977348
H4	O15	0.962639
H5	O13	0.977281
H6	O17	0.980639
O7	H11	0.961732
O7	H8	0.986103
O9	H10	0.976450
O9	H12	0.978189
O13	H14	0.975141
O15	H16	0.992516
O17	H18	0.962098
O19	H20	0.997627
O19	H21	0.962209
O22	H24	0.982888
O22	H23	0.979743
O25	H26	0.985779
O25	H27	0.962033

Solvation input


CPCM Dielectric	-0.07625452Eh
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	-686.59333991	Eh
Nuclear Repulsion	609.64742046	Eh
Electronic Energy	-1296.24076037	Eh
One Electron Energy	-2161.20811705	Eh
Two Electron Energy	864.96735668	Eh
Potential Energy	-1368.87833612	Eh
Kinetic Energy	682.28499621	Eh
Virial Ratio	2.00631458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92554	-0.02581	0.89973
y	-0.10249	0.16797	0.06548
z	1.23038	0.15628	1.38666
μ [Debye]			4.20485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59333991	Eh
Dispersion correction	-0.01068723	Eh
Final Single Point Energy	-686.52389812	Eh
CPCM Dielectric	-0.07625452	Eh
Nuclear Repulsion	609.64742046	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF134_orca
O	-1.747526	1.416190	2.609989
H	-0.778588	1.289726	2.590626
H	-2.094144	0.519071	2.567563
H	-2.693497	-1.131322	-0.523205
H	-0.694256	-1.379261	0.751115
H	-1.090216	-0.986607	-2.199027
O	2.055490	-2.294486	-0.189222
H	1.300012	-2.102942	0.414899
O	-1.744660	1.820068	-0.162665
H	-0.786132	1.934620	-0.309487
H	2.839228	-2.139381	0.346152
H	-1.827921	1.787580	0.811432
O	-0.028822	-1.646058	1.415265
H	0.325362	-0.803889	1.756155
O	-1.786142	-0.816663	-0.589310
H	-1.831653	0.164782	-0.448658
O	-0.603242	-1.024374	-3.049370
H	-0.397228	-1.957033	-3.164860
O	1.043614	1.800345	-0.357574
H	1.349202	1.069125	-0.963539
H	1.595907	2.563765	-0.552533
O	1.791301	-0.187935	-1.917669
H	0.969902	-0.436900	-2.390126
H	1.940602	-0.936933	-1.298977
O	0.918930	0.882783	2.164507
H	1.068307	1.257908	1.265214
H	1.714950	1.064296	2.673341

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	0.962687
O1	H2	0.977348
H4	O15	0.962639
H5	O13	0.977281
H6	O17	0.980639
O7	H11	0.961732
O7	H8	0.986103
O9	H10	0.976450
O9	H12	0.978189
O13	H14	0.975141
O15	H16	0.992516
O17	H18	0.962098
O19	H20	0.997627
O19	H21	0.962209
O22	H24	0.982888
O22	H23	0.979743
O25	H26	0.985779
O25	H27	0.962033

Solvation input


CPCM Dielectric	-0.07626062Eh
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	-686.59332829	Eh
Nuclear Repulsion	609.64742046	Eh
Electronic Energy	-1296.24074875	Eh
One Electron Energy	-2161.20791728	Eh
Two Electron Energy	864.96716853	Eh
Potential Energy	-1368.87805241	Eh
Kinetic Energy	682.28472412	Eh
Virial Ratio	2.00631497

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92554	-0.02594	0.89960
y	-0.10249	0.16777	0.06528
z	1.23038	0.15634	1.38672
μ [Debye]			4.20477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59332829	Eh
Dispersion correction	-0.01068723	Eh
Final Single Point Energy	-686.5238865	Eh
CPCM Dielectric	-0.07626062	Eh
Nuclear Repulsion	609.64742046	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