/8H2O/8h2O-solo/water CONF23

Title:	/8H2O/8h2O-solo/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495711
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF23_orca
O	1.232215	0.298604	-1.611053
H	1.182576	0.881669	-0.825134
H	0.308842	0.159564	-1.880698
H	-1.529959	-0.955092	-1.275751
H	-2.043524	1.193954	-1.282018
O	1.196211	1.659667	0.842310
H	0.326123	1.373352	1.160657
O	-1.350833	-1.842429	0.208046
H	-0.390275	-2.002140	0.159783
H	1.813879	1.011658	1.234777
H	-1.430981	-1.066630	0.794393
O	-1.519036	-0.313292	-2.025400
H	-2.012353	-0.724287	-2.743481
O	-2.203326	1.976191	-0.714548
H	-1.407697	2.507864	-0.821232
O	-1.419829	0.631299	1.542688
H	-1.944535	0.851328	2.320262
H	-1.807879	1.152243	0.804927
O	1.477695	-1.911941	-0.048830
H	1.445038	-1.170314	-0.699890
H	1.921047	-2.636887	-0.501194
O	2.782809	-0.404008	1.869579
H	2.329962	-0.581312	2.699427
H	2.388660	-1.039405	1.238153

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	0.971935
O1	H2	0.979846
H4	O12	0.986914
H5	O14	0.979517
O6	H10	0.977476
O6	H7	0.969729
O8	H9	0.974940
O8	H11	0.975751
O12	H13	0.963285
O14	H15	0.962852
O16	H18	0.982984
O16	H17	0.963509
O19	H21	0.962674
O19	H20	0.987399
O22	H24	0.978663
O22	H23	0.961850

Solvation input


CPCM Dielectric	-0.06587482Eh
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	-610.30164397	Eh
Nuclear Repulsion	497.57860411	Eh
Electronic Energy	-1107.88024808	Eh
One Electron Energy	-1832.36761635	Eh
Two Electron Energy	724.48736827	Eh
Potential Energy	-1216.75110104	Eh
Kinetic Energy	606.44945707	Eh
Virial Ratio	2.00635203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03453	-0.19183	-1.22636
y	-1.02598	-0.16331	-1.18929
z	0.21425	-0.04678	0.16746
μ [Debye]			4.36303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30164397	Eh
Dispersion correction	-0.00924407	Eh
Final Single Point Energy	-610.24012451	Eh
CPCM Dielectric	-0.06587482	Eh
Nuclear Repulsion	497.57860411	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF23_orca
O	1.229879	0.297732	-1.610333
H	1.181088	0.877555	-0.822309
H	0.305730	0.160979	-1.878797
H	-1.532935	-0.955964	-1.274322
H	-2.045368	1.192025	-1.280474
O	1.194627	1.656278	0.841610
H	0.323976	1.373976	1.164911
O	-1.350388	-1.841483	0.208297
H	-0.390217	-2.000615	0.159119
H	1.811274	1.011758	1.242255
H	-1.430141	-1.065002	0.793812
O	-1.519132	-0.314623	-2.024419
H	-2.004299	-0.727581	-2.745614
O	-2.204516	1.974409	-0.711756
H	-1.411633	2.508896	-0.824630
O	-1.417290	0.633409	1.539318
H	-1.938081	0.858169	2.316819
H	-1.806085	1.151790	0.800253
O	1.474070	-1.909916	-0.050787
H	1.447357	-1.166038	-0.699692
H	1.919480	-2.634009	-0.502245
O	2.784995	-0.406582	1.869370
H	2.332614	-0.586514	2.699140
H	2.389823	-1.038998	1.236254

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	0.972021
O1	H2	0.979570
H4	O12	0.986993
H5	O14	0.980251
O6	H10	0.977843
O6	H7	0.970696
O8	H9	0.974510
O8	H11	0.975762
O12	H13	0.962312
O14	H15	0.962850
O16	H18	0.982903
O16	H17	0.962418
O19	H21	0.962557
O19	H20	0.987495
O22	H24	0.978237
O22	H23	0.962051

Solvation input


CPCM Dielectric	-0.06571947Eh
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	-610.30184726	Eh
Nuclear Repulsion	497.86033571	Eh
Electronic Energy	-1108.16218297	Eh
One Electron Energy	-1832.93982319	Eh
Two Electron Energy	724.77764023	Eh
Potential Energy	-1216.75837952	Eh
Kinetic Energy	606.45653226	Eh
Virial Ratio	2.00634063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02539	-0.19539	-1.22077
y	-1.01383	-0.15882	-1.17265
z	0.21798	-0.04888	0.16910
μ [Debye]			4.32404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30184726	Eh
Dispersion correction	-0.00925308	Eh
Final Single Point Energy	-610.24019167	Eh
CPCM Dielectric	-0.06571947	Eh
Nuclear Repulsion	497.86033571	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF23_orca
O	1.225742	0.299756	-1.602669
H	1.173345	0.876955	-0.812920
H	0.301490	0.162219	-1.872093
H	-1.529620	-0.960480	-1.273615
H	-2.049934	1.187176	-1.279937
O	1.189632	1.654352	0.848873
H	0.320151	1.363839	1.173146
O	-1.348659	-1.838486	0.209310
H	-0.388593	-1.996287	0.159368
H	1.809216	1.007666	1.242283
H	-1.428561	-1.060754	0.793174
O	-1.518419	-0.317396	-2.022631
H	-1.989095	-0.734970	-2.749276
O	-2.209823	1.968695	-0.708555
H	-1.421649	2.508593	-0.829569
O	-1.410845	0.639887	1.529991
H	-1.924257	0.872412	2.308408
H	-1.797682	1.159260	0.789954
O	1.469864	-1.904583	-0.053741
H	1.435057	-1.161858	-0.704369
H	1.915613	-2.627448	-0.506380
O	2.789616	-0.411777	1.871211
H	2.338454	-0.597427	2.700651
H	2.393786	-1.039704	1.235183

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	0.972495
O1	H2	0.979596
H4	O12	0.987273
H5	O14	0.981231
O6	H10	0.978191
O6	H7	0.972393
O8	H9	0.974229
O8	H11	0.975781
O12	H13	0.961206
O14	H15	0.962991
O16	H18	0.983385
O16	H17	0.961037
O19	H21	0.962345
O19	H20	0.988013
O22	H24	0.977500
O22	H23	0.962281

Solvation input


CPCM Dielectric	-0.06574511Eh
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	-610.30219859	Eh
Nuclear Repulsion	498.45476266	Eh
Electronic Energy	-1108.75696125	Eh
One Electron Energy	-1834.11859371	Eh
Two Electron Energy	725.36163246	Eh
Potential Energy	-1216.76384775	Eh
Kinetic Energy	606.46164916	Eh
Virial Ratio	2.00633272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01256	-0.20736	-1.21993
y	-1.01690	-0.15055	-1.16745
z	0.19180	-0.05682	0.13498
μ [Debye]			4.30562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30219859	Eh
Dispersion correction	-0.00927836	Eh
Final Single Point Energy	-610.24023166	Eh
CPCM Dielectric	-0.06574511	Eh
Nuclear Repulsion	498.45476266	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF23_orca
O	1.219678	0.302051	-1.596078
H	1.168587	0.879993	-0.806230
H	0.294511	0.164825	-1.863817
H	-1.529092	-0.962782	-1.271184
H	-2.055810	1.182972	-1.281738
O	1.185417	1.650113	0.856048
H	0.315160	1.355402	1.177078
O	-1.347624	-1.835794	0.211263
H	-0.387224	-1.993466	0.159652
H	1.805189	1.003960	1.249384
H	-1.426374	-1.056459	0.793268
O	-1.518238	-0.319558	-2.020568
H	-1.972811	-0.743842	-2.754242
O	-2.215357	1.962501	-0.707395
H	-1.432395	2.508397	-0.836974
O	-1.402335	0.647759	1.521872
H	-1.907925	0.888901	2.303169
H	-1.793078	1.162943	0.779294
O	1.465020	-1.901760	-0.057755
H	1.433921	-1.153818	-0.703939
H	1.910729	-2.622645	-0.513500
O	2.793827	-0.418570	1.871667
H	2.346438	-0.608609	2.702116
H	2.394613	-1.042884	1.234418

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	0.972856
O1	H2	0.980044
H4	O12	0.987639
H5	O14	0.981321
O6	H10	0.977929
O6	H7	0.973274
O8	H9	0.974624
O8	H11	0.975856
O12	H13	0.961733
O14	H15	0.963236
O16	H18	0.984640
O16	H17	0.961351
O19	H21	0.962307
O19	H20	0.988908
O22	H24	0.977357
O22	H23	0.962246

Solvation input


CPCM Dielectric	-0.06567654Eh
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	-610.30253567	Eh
Nuclear Repulsion	498.99103415	Eh
Electronic Energy	-1109.29356982	Eh
One Electron Energy	-1835.20242427	Eh
Two Electron Energy	725.90885445	Eh
Potential Energy	-1216.76321471	Eh
Kinetic Energy	606.46067905	Eh
Virial Ratio	2.00633488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99578	-0.22002	-1.21580
y	-1.00765	-0.14378	-1.15144
z	0.17367	-0.06390	0.10977
μ [Debye]			4.26540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30253567	Eh
Dispersion correction	-0.00929955	Eh
Final Single Point Energy	-610.24026532	Eh
CPCM Dielectric	-0.06567654	Eh
Nuclear Repulsion	498.99103415	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF23_orca
O	1.214365	0.307051	-1.589986
H	1.164550	0.883546	-0.798443
H	0.288781	0.167921	-1.856450
H	-1.530137	-0.963373	-1.268200
H	-2.062936	1.178431	-1.284967
O	1.182425	1.645715	0.863980
H	0.310142	1.349664	1.179478
O	-1.345848	-1.834119	0.213738
H	-0.384782	-1.991419	0.160408
H	1.801508	1.000943	1.259086
H	-1.423739	-1.053723	0.794434
O	-1.517180	-0.321761	-2.019371
H	-1.956200	-0.753463	-2.759194
O	-2.221960	1.956821	-0.709691
H	-1.444225	2.508349	-0.847047
O	-1.394884	0.655446	1.515085
H	-1.890410	0.906646	2.300912
H	-1.790517	1.167810	0.771291
O	1.462940	-1.899873	-0.061453
H	1.429765	-1.147686	-0.703916
H	1.905992	-2.619051	-0.522704
O	2.797366	-0.425910	1.872163
H	2.354013	-0.620984	2.703433
H	2.395794	-1.047360	1.233237

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	0.973173
O1	H2	0.980494
H4	O12	0.987974
H5	O14	0.980878
O6	H10	0.977294
O6	H7	0.973685
O8	H9	0.975313
O8	H11	0.975855
O12	H13	0.962519
O14	H15	0.963287
O16	H18	0.986038
O16	H17	0.962378
O19	H21	0.962426
O19	H20	0.989770
O22	H24	0.977592
O22	H23	0.962094

Solvation input


CPCM Dielectric	-0.06570908Eh
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	-610.30277677	Eh
Nuclear Repulsion	499.34400023	Eh
Electronic Energy	-1109.64677700	Eh
One Electron Energy	-1835.92145438	Eh
Two Electron Energy	726.27467738	Eh
Potential Energy	-1216.75917955	Eh
Kinetic Energy	606.45640278	Eh
Virial Ratio	2.00634238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98788	-0.23169	-1.21957
y	-0.99924	-0.14036	-1.13960
z	0.16017	-0.06916	0.09101
μ [Debye]			4.24892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30277677	Eh
Dispersion correction	-0.00931354	Eh
Final Single Point Energy	-610.24028764	Eh
CPCM Dielectric	-0.06570908	Eh
Nuclear Repulsion	499.34400023	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF23_orca
O	1.210313	0.313361	-1.586093
H	1.163286	0.887962	-0.792660
H	0.284530	0.172495	-1.851183
H	-1.525972	-0.965759	-1.268630
H	-2.069163	1.175641	-1.289119
O	1.182762	1.643698	0.870381
H	0.308397	1.348101	1.180425
O	-1.344758	-1.833361	0.217010
H	-0.383443	-1.991203	0.161906
H	1.801313	0.998063	1.263475
H	-1.421086	-1.052774	0.797336
O	-1.516609	-0.323954	-2.019684
H	-1.947562	-0.760859	-2.760950
O	-2.228557	1.954320	-0.715339
H	-1.454206	2.509132	-0.856122
O	-1.391421	0.662392	1.513067
H	-1.880072	0.919917	2.301610
H	-1.792506	1.171001	0.768887
O	1.462707	-1.899840	-0.064560
H	1.432997	-1.143267	-0.702251
H	1.901756	-2.618421	-0.530840
O	2.798406	-0.432851	1.872570
H	2.358170	-0.631617	2.704404
H	2.395538	-1.052564	1.232192

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	0.973237
O1	H2	0.980772
H4	O12	0.987969
H5	O14	0.980291
O6	H10	0.976715
O6	H7	0.973663
O8	H9	0.975744
O8	H11	0.975664
O12	H13	0.962331
O14	H15	0.962941
O16	H18	0.986588
O16	H17	0.962756
O19	H21	0.962569
O19	H20	0.989917
O22	H24	0.977973
O22	H23	0.961906

Solvation input


CPCM Dielectric	-0.06574805Eh
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	-610.30280818	Eh
Nuclear Repulsion	499.32922144	Eh
Electronic Energy	-1109.63202962	Eh
One Electron Energy	-1835.89620164	Eh
Two Electron Energy	726.26417201	Eh
Potential Energy	-1216.75645235	Eh
Kinetic Energy	606.45364417	Eh
Virial Ratio	2.00634700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97695	-0.23669	-1.21364
y	-1.00023	-0.14252	-1.14275
z	0.15297	-0.06979	0.08318
μ [Debye]			4.24239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30280818	Eh
Dispersion correction	-0.00931285	Eh
Final Single Point Energy	-610.2403006	Eh
CPCM Dielectric	-0.06574805	Eh
Nuclear Repulsion	499.32922144	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF23_orca
O	1.210313	0.313361	-1.586093
H	1.163286	0.887962	-0.792660
H	0.284530	0.172495	-1.851183
H	-1.525972	-0.965759	-1.268630
H	-2.069163	1.175641	-1.289119
O	1.182762	1.643698	0.870381
H	0.308397	1.348101	1.180425
O	-1.344758	-1.833361	0.217010
H	-0.383443	-1.991203	0.161906
H	1.801313	0.998063	1.263475
H	-1.421086	-1.052774	0.797336
O	-1.516609	-0.323954	-2.019684
H	-1.947562	-0.760859	-2.760950
O	-2.228557	1.954320	-0.715339
H	-1.454206	2.509132	-0.856122
O	-1.391421	0.662392	1.513067
H	-1.880072	0.919917	2.301610
H	-1.792506	1.171001	0.768887
O	1.462707	-1.899840	-0.064560
H	1.432997	-1.143267	-0.702251
H	1.901756	-2.618421	-0.530840
O	2.798406	-0.432851	1.872570
H	2.358170	-0.631617	2.704404
H	2.395538	-1.052564	1.232192

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	0.973237
O1	H2	0.980772
H4	O12	0.987969
H5	O14	0.980291
O6	H10	0.976715
O6	H7	0.973663
O8	H9	0.975744
O8	H11	0.975664
O12	H13	0.962331
O14	H15	0.962941
O16	H18	0.986588
O16	H17	0.962756
O19	H21	0.962569
O19	H20	0.989917
O22	H24	0.977973
O22	H23	0.961906

Solvation input


CPCM Dielectric	-0.06574915Eh
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	-610.30281260	Eh
Nuclear Repulsion	499.32922144	Eh
Electronic Energy	-1109.63203404	Eh
One Electron Energy	-1835.89641994	Eh
Two Electron Energy	726.26438590	Eh
Potential Energy	-1216.75661045	Eh
Kinetic Energy	606.45379785	Eh
Virial Ratio	2.00634676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97695	-0.23709	-1.21404
y	-1.00023	-0.14244	-1.14268
z	0.15297	-0.06968	0.08328
μ [Debye]			4.24300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.3028126	Eh
Dispersion correction	-0.00931285	Eh
Final Single Point Energy	-610.24030502	Eh
CPCM Dielectric	-0.06574915	Eh
Nuclear Repulsion	499.32922144	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