/8H2O/8h2O-solo/water CONF11

Title:	/8H2O/8h2O-solo/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495693
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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]

24
/8H2O/8h2O-solo/water CONF11_orca
O	1.996065	1.313883	2.431565
H	1.789772	1.689652	1.552035
H	1.629453	1.947877	3.054200
H	-2.110585	-2.138728	0.176648
H	-2.410468	0.071866	-2.600033
O	-1.383603	1.332084	0.535456
H	-1.031480	0.610818	1.097081
O	-0.054359	-0.596083	2.069704
H	0.665543	0.025363	2.293734
H	-1.601129	0.904740	-0.310532
H	0.299442	-1.103307	1.318447
O	-1.761752	-2.434299	-0.672371
H	-0.791365	-2.430829	-0.536096
O	-1.723704	-0.023891	-1.931890
H	-1.826686	-0.928339	-1.559456
O	1.133793	2.138596	-0.069330
H	1.174064	3.068134	-0.320450
H	0.183853	1.955682	0.132849
O	1.085203	0.103431	-2.037669
H	1.219372	0.856611	-1.433193
H	0.122540	0.093572	-2.187510
O	0.900567	-1.928094	-0.227892
H	1.685334	-2.487435	-0.226090
H	1.069546	-1.219622	-0.891340

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	0.978434
O1	H3	0.961263
H4	O12	0.964303
H5	O14	0.962927
O6	H7	0.979611
O6	H10	0.972438
O8	H11	0.973056
O8	H9	0.977059
O12	H13	0.979915
O14	H15	0.983534
O16	H17	0.963703
O16	H18	0.988291
O19	H20	0.975024
O19	H21	0.974305
O22	H23	0.963704
O22	H24	0.985216

Solvation input


CPCM Dielectric	-0.06435399Eh
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	-610.30215005	Eh
Nuclear Repulsion	497.98575263	Eh
Electronic Energy	-1108.28790268	Eh
One Electron Energy	-1833.33206397	Eh
Two Electron Energy	725.04416129	Eh
Potential Energy	-1216.74884678	Eh
Kinetic Energy	606.44669674	Eh
Virial Ratio	2.00635745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26404	0.02119	-0.24284
y	0.91959	-0.07159	0.84801
z	-0.52842	-0.24607	-0.77449
μ [Debye]			2.98369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30215005	Eh
Dispersion correction	-0.00928646	Eh
Final Single Point Energy	-610.24026349	Eh
CPCM Dielectric	-0.06435399	Eh
Nuclear Repulsion	497.98575263	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF11_orca
O	1.996936	1.315258	2.430234
H	1.789611	1.690140	1.551161
H	1.623274	1.946639	3.052153
H	-2.121277	-2.142645	0.169663
H	-2.412719	0.073222	-2.596728
O	-1.380033	1.331928	0.532135
H	-1.030462	0.611692	1.097087
O	-0.050430	-0.591635	2.069525
H	0.672968	0.025021	2.292865
H	-1.603631	0.899641	-0.311121
H	0.304346	-1.106704	1.322861
O	-1.759898	-2.433917	-0.674472
H	-0.792257	-2.420562	-0.527818
O	-1.721111	-0.023486	-1.934861
H	-1.825025	-0.927037	-1.559181
O	1.131020	2.138676	-0.070254
H	1.169786	3.067145	-0.321396
H	0.182255	1.956269	0.136780
O	1.087514	0.101142	-2.033372
H	1.218563	0.855688	-1.430630
H	0.125215	0.094998	-2.187462
O	0.903975	-1.925038	-0.224385
H	1.679613	-2.494605	-0.232210
H	1.071170	-1.220142	-0.892741

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	0.977901
O1	H3	0.961794
H4	O12	0.963327
H5	O14	0.962155
O6	H7	0.979852
O6	H10	0.973627
O8	H11	0.973997
O8	H9	0.976448
O12	H13	0.978782
O14	H15	0.984042
O16	H17	0.962616
O16	H18	0.988074
O19	H20	0.974583
O19	H21	0.974577
O22	H23	0.962332
O22	H24	0.985663

Solvation input


CPCM Dielectric	-0.06417948Eh
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	-610.30231873	Eh
Nuclear Repulsion	498.20509008	Eh
Electronic Energy	-1108.50740881	Eh
One Electron Energy	-1833.77990611	Eh
Two Electron Energy	725.27249730	Eh
Potential Energy	-1216.75696379	Eh
Kinetic Energy	606.45464507	Eh
Virial Ratio	2.00634454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30341	0.01973	-0.28368
y	0.90137	-0.07141	0.82995
z	-0.52091	-0.24712	-0.76803
μ [Debye]			2.96331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30231873	Eh
Dispersion correction	-0.00929069	Eh
Final Single Point Energy	-610.24035642	Eh
CPCM Dielectric	-0.06417948	Eh
Nuclear Repulsion	498.20509008	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF11_orca
O	1.998731	1.317604	2.428760
H	1.790318	1.691461	1.549944
H	1.615280	1.945128	3.049342
H	-2.134958	-2.147499	0.161714
H	-2.416649	0.077887	-2.590241
O	-1.376021	1.329006	0.531921
H	-1.024787	0.607224	1.094371
O	-0.043079	-0.590024	2.071789
H	0.678434	0.029486	2.292338
H	-1.601933	0.897867	-0.312452
H	0.314350	-1.107051	1.326916
O	-1.759227	-2.432054	-0.677828
H	-0.794030	-2.409723	-0.520378
O	-1.718599	-0.021657	-1.936131
H	-1.820149	-0.926825	-1.562798
O	1.125893	2.139492	-0.070061
H	1.161506	3.066951	-0.322728
H	0.176476	1.952914	0.132245
O	1.091660	0.097220	-2.027115
H	1.218260	0.853242	-1.425246
H	0.129856	0.093989	-2.186006
O	0.905279	-1.921683	-0.220496
H	1.668766	-2.506282	-0.242474
H	1.074000	-1.214977	-0.887627

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	0.977508
O1	H3	0.962259
H4	O12	0.962796
H5	O14	0.961791
O6	H7	0.980145
O6	H10	0.974619
O8	H11	0.974632
O8	H9	0.976225
O12	H13	0.978210
O14	H15	0.984388
O16	H17	0.961919
O16	H18	0.988500
O19	H20	0.974599
O19	H21	0.974845
O22	H23	0.961848
O22	H24	0.986389

Solvation input


CPCM Dielectric	-0.06417734Eh
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	-610.30248338	Eh
Nuclear Repulsion	498.48470642	Eh
Electronic Energy	-1108.78718980	Eh
One Electron Energy	-1834.33854044	Eh
Two Electron Energy	725.55135063	Eh
Potential Energy	-1216.76243221	Eh
Kinetic Energy	606.45994883	Eh
Virial Ratio	2.00633601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34504	0.01876	-0.32628
y	0.88895	-0.07025	0.81870
z	-0.53667	-0.25012	-0.78680
μ [Debye]			3.00296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30248338	Eh
Dispersion correction	-0.0093013	Eh
Final Single Point Energy	-610.2403958	Eh
CPCM Dielectric	-0.06417734	Eh
Nuclear Repulsion	498.48470642	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF11_orca
O	2.000371	1.322131	2.426609
H	1.790410	1.695300	1.547775
H	1.608904	1.945732	3.046227
H	-2.146849	-2.153219	0.152456
H	-2.420378	0.085272	-2.583613
O	-1.372710	1.324033	0.529943
H	-1.020017	0.603409	1.093439
O	-0.035488	-0.588058	2.074385
H	0.686022	0.032948	2.292213
H	-1.596853	0.891824	-0.314548
H	0.322332	-1.106939	1.330919
O	-1.757580	-2.430315	-0.683599
H	-0.793996	-2.401519	-0.516103
O	-1.714781	-0.020137	-1.938182
H	-1.820624	-0.924227	-1.563146
O	1.120212	2.140437	-0.071742
H	1.151548	3.067655	-0.326295
H	0.171736	1.950703	0.136726
O	1.097468	0.093069	-2.019605
H	1.219692	0.851594	-1.419378
H	0.136673	0.091275	-2.184762
O	0.904695	-1.917088	-0.214459
H	1.655047	-2.518735	-0.251698
H	1.073507	-1.213437	-0.885931

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	0.977593
O1	H3	0.962315
H4	O12	0.962964
H5	O14	0.962060
O6	H7	0.980418
O6	H10	0.974787
O8	H11	0.974687
O8	H9	0.976562
O12	H13	0.978457
O14	H15	0.984497
O16	H17	0.962036
O16	H18	0.989477
O19	H20	0.974972
O19	H21	0.974888
O22	H23	0.962494
O22	H24	0.987166

Solvation input


CPCM Dielectric	-0.06416588Eh
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	-610.30268156	Eh
Nuclear Repulsion	498.80455110	Eh
Electronic Energy	-1109.10723266	Eh
One Electron Energy	-1834.99118997	Eh
Two Electron Energy	725.88395731	Eh
Potential Energy	-1216.76168330	Eh
Kinetic Energy	606.45900174	Eh
Virial Ratio	2.00633791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38890	0.01902	-0.36988
y	0.87355	-0.06855	0.80501
z	-0.54305	-0.25328	-0.79633
μ [Debye]			3.02782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30268156	Eh
Dispersion correction	-0.0093123	Eh
Final Single Point Energy	-610.24042102	Eh
CPCM Dielectric	-0.06416588	Eh
Nuclear Repulsion	498.8045511	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF11_orca
O	2.001134	1.329701	2.424533
H	1.790166	1.702329	1.545329
H	1.605759	1.950684	3.043633
H	-2.154058	-2.157937	0.143378
H	-2.424445	0.095888	-2.575316
O	-1.368714	1.316386	0.530325
H	-1.017014	0.596756	1.095766
O	-0.027597	-0.587300	2.078145
H	0.694585	0.035074	2.292416
H	-1.590984	0.883909	-0.314269
H	0.328143	-1.107795	1.335081
O	-1.757537	-2.428774	-0.691200
H	-0.794356	-2.396128	-0.518616
O	-1.712697	-0.017133	-1.937501
H	-1.818047	-0.923685	-1.568188
O	1.115896	2.142298	-0.073056
H	1.141848	3.069092	-0.331885
H	0.167327	1.946732	0.134723
O	1.103330	0.089250	-2.010879
H	1.222842	0.850299	-1.412314
H	0.144292	0.089043	-2.184511
O	0.899344	-1.915597	-0.209397
H	1.638365	-2.530002	-0.258419
H	1.071704	-1.211365	-0.880352

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	0.977936
O1	H3	0.961887
H4	O12	0.962861
H5	O14	0.962376
O6	H7	0.980451
O6	H10	0.974566
O8	H11	0.974479
O8	H9	0.977143
O12	H13	0.979065
O14	H15	0.984544
O16	H17	0.962607
O16	H18	0.990556
O19	H20	0.975581
O19	H21	0.974629
O22	H23	0.962314
O22	H24	0.987842

Solvation input


CPCM Dielectric	-0.06407360Eh
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	-610.30286279	Eh
Nuclear Repulsion	499.10175110	Eh
Electronic Energy	-1109.40461389	Eh
One Electron Energy	-1835.59482527	Eh
Two Electron Energy	726.19021138	Eh
Potential Energy	-1216.76055402	Eh
Kinetic Energy	606.45769124	Eh
Virial Ratio	2.00634038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41634	0.02120	-0.39514
y	0.86169	-0.06707	0.79461
z	-0.56224	-0.25695	-0.81919
μ [Debye]			3.06982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30286279	Eh
Dispersion correction	-0.00932263	Eh
Final Single Point Energy	-610.24044097	Eh
CPCM Dielectric	-0.0640736	Eh
Nuclear Repulsion	499.1017511	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF11_orca
O	2.001134	1.329701	2.424533
H	1.790166	1.702329	1.545329
H	1.605759	1.950684	3.043633
H	-2.154058	-2.157937	0.143378
H	-2.424445	0.095888	-2.575316
O	-1.368714	1.316386	0.530325
H	-1.017014	0.596756	1.095766
O	-0.027597	-0.587300	2.078145
H	0.694585	0.035074	2.292416
H	-1.590984	0.883909	-0.314269
H	0.328143	-1.107795	1.335081
O	-1.757537	-2.428774	-0.691200
H	-0.794356	-2.396128	-0.518616
O	-1.712697	-0.017133	-1.937501
H	-1.818047	-0.923685	-1.568188
O	1.115896	2.142298	-0.073056
H	1.141848	3.069092	-0.331885
H	0.167327	1.946732	0.134723
O	1.103330	0.089250	-2.010879
H	1.222842	0.850299	-1.412314
H	0.144292	0.089043	-2.184511
O	0.899344	-1.915597	-0.209397
H	1.638365	-2.530002	-0.258419
H	1.071704	-1.211365	-0.880352

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	0.977936
O1	H3	0.961887
H4	O12	0.962861
H5	O14	0.962376
O6	H7	0.980451
O6	H10	0.974566
O8	H11	0.974479
O8	H9	0.977143
O12	H13	0.979065
O14	H15	0.984544
O16	H17	0.962607
O16	H18	0.990556
O19	H20	0.975581
O19	H21	0.974629
O22	H23	0.962314
O22	H24	0.987842

Solvation input


CPCM Dielectric	-0.06407388Eh
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	-610.30283801	Eh
Nuclear Repulsion	499.10175110	Eh
Electronic Energy	-1109.40458911	Eh
One Electron Energy	-1835.59328719	Eh
Two Electron Energy	726.18869809	Eh
Potential Energy	-1216.75902700	Eh
Kinetic Energy	606.45618899	Eh
Virial Ratio	2.00634283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41634	0.02140	-0.39494
y	0.86169	-0.06707	0.79462
z	-0.56224	-0.25686	-0.81910
μ [Debye]			3.06951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30283801	Eh
Dispersion correction	-0.00932263	Eh
Final Single Point Energy	-610.24041619	Eh
CPCM Dielectric	-0.06407388	Eh
Nuclear Repulsion	499.1017511	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