/8H2O/8h2O-solo/gas CONF3

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.334743	1.608262	-1.300450
H	1.370018	1.613250	-0.318601
H	1.832302	2.368001	-1.603139
H	-1.365042	-1.613701	-0.339139
H	-1.498876	0.253433	-1.554644
O	1.354869	1.411901	1.389718
H	2.011475	1.734270	2.006986
O	-1.374360	-1.412541	1.369702
H	-1.434795	-0.408257	1.396712
H	1.414347	0.407576	1.417421
H	-2.037793	-1.735397	1.979410
O	-1.316573	-1.607238	-1.320334
H	-1.817289	-2.361582	-1.631231
O	-1.424859	1.205302	-1.393440
H	-0.487323	1.418864	-1.525287
O	-1.431749	1.181165	1.292597
H	-0.511146	1.441022	1.451643
H	-1.573334	1.317161	0.327880
O	1.445443	-1.205365	-1.373454
H	0.510061	-1.418589	-1.519657
H	1.522547	-0.253651	-1.533695
O	1.412857	-1.181719	1.312814
H	0.489870	-1.441516	1.457653
H	1.569074	-1.317171	0.350343

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	0.982495
O1	H3	0.957282
H4	O12	0.982413
H5	O14	0.968256
O6	H10	1.006466
O6	H7	0.957117
O8	H9	1.006463
O8	H11	0.957143
O12	H13	0.957292
O14	H15	0.970549
O16	H18	0.984490
O16	H17	0.969707
O19	H21	0.968185
O19	H20	0.970453
O22	H23	0.969731
O22	H24	0.984429

Total SCF energy

	Value	Units
Total Energy	-610.26723889	Eh
Nuclear Repulsion	519.04212295	Eh
Electronic Energy	-1129.30936184	Eh
One Electron Energy	-1875.60765480	Eh
Two Electron Energy	746.29829296	Eh
Potential Energy	-1216.90002246	Eh
Kinetic Energy	606.63278357	Eh
Virial Ratio	2.00599120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00553	0.00102	-0.00451
y	0.00348	-0.00160	0.00188
z	0.33989	-0.04544	0.29445
μ [Debye]			0.74853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26723889	Eh
Dispersion correction	-0.00994775	Eh
Final Single Point Energy	-610.19821917	Eh
Nuclear Repulsion	519.04212295	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.327561	1.618608	-1.287701
H	1.436327	1.647489	-0.308779
H	1.828783	2.356613	-1.641820
H	-1.432371	-1.647574	-0.330288
H	-1.522767	0.272309	-1.586847
O	1.353107	1.395110	1.387552
H	1.993939	1.753466	2.005827
O	-1.372536	-1.395629	1.367661
H	-1.456246	-0.393064	1.422378
H	1.435882	0.392507	1.443031
H	-2.020474	-1.754428	1.978208
O	-1.309519	-1.617573	-1.307514
H	-1.811754	-2.350663	-1.670319
O	-1.447571	1.220802	-1.399775
H	-0.513931	1.442101	-1.552305
O	-1.452198	1.180024	1.301292
H	-0.542755	1.462470	1.497888
H	-1.560979	1.332950	0.332795
O	1.468202	-1.220720	-1.379592
H	0.537174	-1.442256	-1.546555
H	1.546426	-0.272449	-1.566187
O	1.433243	-1.180392	1.321502
H	0.520888	-1.462576	1.504899
H	1.556046	-1.333642	0.354783

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	0.985369
O1	H3	0.959831
H4	O12	0.985375
H5	O14	0.969685
O6	H10	1.007543
O6	H7	0.959869
O8	H9	1.007541
O8	H11	0.959858
O12	H13	0.959838
O14	H15	0.971557
O16	H18	0.986512
O16	H17	0.972375
O19	H21	0.969616
O19	H20	0.971477
O22	H23	0.972447
O22	H24	0.986464

Total SCF energy

	Value	Units
Total Energy	-610.26821981	Eh
Nuclear Repulsion	516.79751655	Eh
Electronic Energy	-1127.06573637	Eh
One Electron Energy	-1871.44176217	Eh
Two Electron Energy	744.37602580	Eh
Potential Energy	-1216.83086884	Eh
Kinetic Energy	606.56264903	Eh
Virial Ratio	2.00610913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00532	0.00108	-0.00424
y	0.00232	-0.00137	0.00095
z	0.27456	-0.02341	0.25115
μ [Debye]			0.63847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26821981	Eh
Dispersion correction	-0.00978517	Eh
Final Single Point Energy	-610.20059694	Eh
Nuclear Repulsion	516.79751655	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.343892	1.618439	-1.290195
H	1.429526	1.676715	-0.311090
H	1.842428	2.350921	-1.658580
H	-1.425231	-1.676703	-0.332346
H	-1.548880	0.306862	-1.589861
O	1.363677	1.384657	1.383582
H	1.991877	1.760774	2.005643
O	-1.383308	-1.385079	1.363761
H	-1.477625	-0.381109	1.424569
H	1.456961	0.380626	1.445280
H	-2.019063	-1.761661	1.977755
O	-1.325772	-1.617168	-1.310001
H	-1.823624	-2.345846	-1.686632
O	-1.470104	1.255817	-1.409388
H	-0.532604	1.467437	-1.547098
O	-1.478104	1.183434	1.313442
H	-0.568832	1.464498	1.508551
H	-1.580166	1.320095	0.341270
O	1.490898	-1.255884	-1.389464
H	0.555683	-1.467561	-1.541243
H	1.572596	-0.307069	-1.568951
O	1.458675	-1.183760	1.333427
H	0.546532	-1.464597	1.515118
H	1.575058	-1.320356	0.362957

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	0.984569
O1	H3	0.959570
H4	O12	0.984503
H5	O14	0.969171
O6	H10	1.010241
O6	H7	0.960760
O8	H9	1.010222
O8	H11	0.960722
O12	H13	0.959520
O14	H15	0.970903
O16	H18	0.987021
O16	H17	0.971514
O19	H21	0.969092
O19	H20	0.970810
O22	H23	0.971538
O22	H24	0.986922

Total SCF energy

	Value	Units
Total Energy	-610.26726868	Eh
Nuclear Repulsion	513.68320753	Eh
Electronic Energy	-1123.95047620	Eh
One Electron Energy	-1865.19516240	Eh
Two Electron Energy	741.24468619	Eh
Potential Energy	-1216.80383662	Eh
Kinetic Energy	606.53656794	Eh
Virial Ratio	2.00615083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00422	0.00074	-0.00349
y	0.00176	-0.00121	0.00055
z	0.29550	-0.02648	0.26901
μ [Debye]			0.68384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26726868	Eh
Dispersion correction	-0.00966263	Eh
Final Single Point Energy	-610.20133581	Eh
Nuclear Repulsion	513.68320753	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.346159	1.622495	-1.297986
H	1.447090	1.667638	-0.319844
H	1.854733	2.344982	-1.668795
H	-1.442366	-1.667616	-0.340956
H	-1.569192	0.334101	-1.586815
O	1.368579	1.388846	1.381077
H	1.988664	1.768391	2.006858
O	-1.388441	-1.389053	1.361474
H	-1.486059	-0.383704	1.417578
H	1.465009	0.383417	1.438069
H	-2.016434	-1.769229	1.978883
O	-1.327659	-1.621247	-1.317460
H	-1.834123	-2.340709	-1.696720
O	-1.491112	1.281792	-1.404816
H	-0.553716	1.489868	-1.542495
O	-1.501775	1.179434	1.320534
H	-0.593340	1.459310	1.513492
H	-1.608250	1.334388	0.352569
O	1.511866	-1.281965	-1.385216
H	0.576588	-1.489710	-1.536550
H	1.593077	-0.334353	-1.565904
O	1.481855	-1.179592	1.340175
H	0.570665	-1.459392	1.519832
H	1.602685	-1.334606	0.373991

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	0.984371
O1	H3	0.958193
H4	O12	0.984311
H5	O14	0.968162
O6	H10	1.011649
O6	H7	0.959251
O8	H9	1.011634
O8	H11	0.959220
O12	H13	0.958107
O14	H15	0.970032
O16	H18	0.986055
O16	H17	0.969957
O19	H21	0.968097
O19	H20	0.969951
O22	H23	0.969965
O22	H24	0.985972

Total SCF energy

	Value	Units
Total Energy	-610.26635186	Eh
Nuclear Repulsion	511.42360566	Eh
Electronic Energy	-1121.68995752	Eh
One Electron Energy	-1860.65963440	Eh
Two Electron Energy	738.96967688	Eh
Potential Energy	-1216.80582509	Eh
Kinetic Energy	606.53947323	Eh
Virial Ratio	2.00614449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00326	0.00040	-0.00286
y	0.00113	-0.00100	0.00013
z	0.28935	-0.02216	0.26719
μ [Debye]			0.67919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26635186	Eh
Dispersion correction	-0.00956781	Eh
Final Single Point Energy	-610.20172905	Eh
Nuclear Repulsion	511.42360566	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.348259	1.615915	-1.305192
H	1.437317	1.664819	-0.327720
H	1.866499	2.330910	-1.675977
H	-1.432805	-1.664433	-0.348424
H	-1.582804	0.359552	-1.590627
O	1.370785	1.393779	1.377244
H	1.985995	1.776814	2.004237
O	-1.390956	-1.393919	1.357749
H	-1.490667	-0.389436	1.416365
H	1.469687	0.389236	1.436199
H	-2.014276	-1.777664	1.976224
O	-1.329085	-1.614785	-1.324382
H	-1.844068	-2.327549	-1.703672
O	-1.505500	1.303842	-1.394152
H	-0.569758	1.512043	-1.539105
O	-1.518523	1.175938	1.326370
H	-0.611862	1.460694	1.516773
H	-1.633356	1.350770	0.363692
O	1.526164	-1.303946	-1.374816
H	0.592502	-1.511559	-1.533006
H	1.606912	-0.359713	-1.569938
O	1.498104	-1.176033	1.345672
H	0.588758	-1.460686	1.523011
H	1.627195	-1.351101	0.384895

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	0.982738
O1	H3	0.957743
H4	O12	0.982709
H5	O14	0.967606
O6	H10	1.011120
O6	H7	0.958290
O8	H9	1.011120
O8	H11	0.958279
O12	H13	0.957654
O14	H15	0.969522
O16	H18	0.985140
O16	H17	0.969213
O19	H21	0.967558
O19	H20	0.969460
O22	H23	0.969220
O22	H24	0.985092

Total SCF energy

	Value	Units
Total Energy	-610.26565774	Eh
Nuclear Repulsion	510.11433172	Eh
Electronic Energy	-1120.37998946	Eh
One Electron Energy	-1858.06396791	Eh
Two Electron Energy	737.68397845	Eh
Potential Energy	-1216.81417583	Eh
Kinetic Energy	606.54851809	Eh
Virial Ratio	2.00612835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00269	0.00013	-0.00256
y	0.00093	-0.00085	0.00008
z	0.26298	-0.01875	0.24422
μ [Debye]			0.62080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26565774	Eh
Dispersion correction	-0.009503	Eh
Final Single Point Energy	-610.20186572	Eh
Nuclear Repulsion	510.11433172	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.342994	1.609783	-1.310548
H	1.438359	1.655090	-0.333426
H	1.872308	2.317324	-1.681426
H	-1.432995	-1.654971	-0.353765
H	-1.590082	0.373904	-1.587360
O	1.367002	1.396425	1.374886
H	1.981369	1.783558	2.000283
O	-1.387307	-1.396520	1.355704
H	-1.496001	-0.394108	1.413663
H	1.474240	0.393926	1.433759
H	-2.009967	-1.784495	1.972323
O	-1.323606	-1.608606	-1.329330
H	-1.848730	-2.314547	-1.708835
O	-1.513748	1.317417	-1.389139
H	-0.578416	1.524869	-1.536100
O	-1.527553	1.176082	1.331219
H	-0.621172	1.461656	1.520048
H	-1.644568	1.350297	0.369472
O	1.534241	-1.317395	-1.369981
H	0.600875	-1.524021	-1.529804
H	1.614148	-0.373908	-1.566737
O	1.506953	-1.176135	1.350283
H	0.597959	-1.461748	1.526116
H	1.638223	-1.350390	0.390439

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	0.982810
O1	H3	0.958300
H4	O12	0.982773
H5	O14	0.967127
O6	H10	1.009936
O6	H7	0.958353
O8	H9	1.009952
O8	H11	0.958357
O12	H13	0.958192
O14	H15	0.969268
O16	H18	0.984378
O16	H17	0.968884
O19	H21	0.967091
O19	H20	0.969232
O22	H23	0.968897
O22	H24	0.984326

Total SCF energy

	Value	Units
Total Energy	-610.26547452	Eh
Nuclear Repulsion	509.59238372	Eh
Electronic Energy	-1119.85785824	Eh
One Electron Energy	-1857.01383193	Eh
Two Electron Energy	737.15597369	Eh
Potential Energy	-1216.81709293	Eh
Kinetic Energy	606.55161841	Eh
Virial Ratio	2.00612290

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00200	-0.00011	-0.00210
y	0.00027	-0.00065	-0.00038
z	0.25176	-0.01759	0.23417
μ [Debye]			0.59524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26547452	Eh
Dispersion correction	-0.00947974	Eh
Final Single Point Energy	-610.20193301	Eh
Nuclear Repulsion	509.59238372	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.335263	1.599009	-1.318348
H	1.432446	1.644547	-0.341264
H	1.876488	2.298663	-1.687901
H	-1.426883	-1.644383	-0.361190
H	-1.595721	0.387593	-1.583684
O	1.361238	1.399993	1.369961
H	1.977019	1.790307	1.992251
O	-1.381900	-1.400164	1.350963
H	-1.488741	-0.400400	1.419916
H	1.467147	0.400164	1.439257
H	-2.006070	-1.791245	1.964350
O	-1.315280	-1.597934	-1.336688
H	-1.851777	-2.296442	-1.715104
O	-1.521784	1.330871	-1.385189
H	-0.586342	1.538402	-1.531387
O	-1.536182	1.177012	1.335683
H	-0.630468	1.462750	1.527632
H	-1.650301	1.351462	0.373850
O	1.542142	-1.330630	-1.366035
H	0.608535	-1.537132	-1.524871
H	1.619751	-0.387363	-1.563080
O	1.515297	-1.177135	1.354662
H	0.606953	-1.462968	1.533668
H	1.643707	-1.351487	0.394654

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	0.982961
O1	H3	0.958650
H4	O12	0.982959
H5	O14	0.966768
O6	H10	1.007808
O6	H7	0.958528
O8	H9	1.007818
O8	H11	0.958528
O12	H13	0.958614
O14	H15	0.969275
O16	H18	0.984164
O16	H17	0.968921
O19	H21	0.966748
O19	H20	0.969275
O22	H23	0.968934
O22	H24	0.984126

Total SCF energy

	Value	Units
Total Energy	-610.26542439	Eh
Nuclear Repulsion	509.28357496	Eh
Electronic Energy	-1119.54899936	Eh
One Electron Energy	-1856.38116376	Eh
Two Electron Energy	736.83216440	Eh
Potential Energy	-1216.81932285	Eh
Kinetic Energy	606.55389846	Eh
Virial Ratio	2.00611904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00154	-0.00035	-0.00188
y	0.00036	-0.00055	-0.00019
z	0.27225	-0.02542	0.24682
μ [Debye]			0.62740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26542439	Eh
Dispersion correction	-0.00946788	Eh
Final Single Point Energy	-610.20197788	Eh
Nuclear Repulsion	509.28357496	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.330693	1.590118	-1.321751
H	1.422102	1.641745	-0.344410
H	1.875598	2.286609	-1.690933
H	-1.416645	-1.641365	-0.363985
H	-1.597074	0.392903	-1.582611
O	1.355791	1.401476	1.368849
H	1.975214	1.795765	1.985446
O	-1.376494	-1.401697	1.350076
H	-1.493732	-0.403988	1.416651
H	1.471767	0.403680	1.436260
H	-2.004351	-1.796769	1.957583
O	-1.310258	-1.589129	-1.339789
H	-1.850394	-2.284652	-1.717827
O	-1.523962	1.336019	-1.381586
H	-0.588537	1.544026	-1.529433
O	-1.538028	1.178303	1.339365
H	-0.633073	1.464510	1.534007
H	-1.649689	1.355843	0.377281
O	1.544219	-1.335576	-1.362405
H	0.610614	-1.542540	-1.522744
H	1.621024	-0.392468	-1.562013
O	1.517146	-1.178468	1.358252
H	0.609593	-1.464914	1.540084
H	1.643028	-1.355942	0.397928

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	0.982963
O1	H3	0.958288
H4	O12	0.982975
H5	O14	0.967070
O6	H10	1.006773
O6	H7	0.958822
O8	H9	1.006777
O8	H11	0.958828
O12	H13	0.958338
O14	H15	0.969611
O16	H18	0.984680
O16	H17	0.968888
O19	H21	0.967055
O19	H20	0.969619
O22	H23	0.968900
O22	H24	0.984665

Total SCF energy

	Value	Units
Total Energy	-610.26556744	Eh
Nuclear Repulsion	509.38501138	Eh
Electronic Energy	-1119.65057882	Eh
One Electron Energy	-1856.59189193	Eh
Two Electron Energy	736.94131311	Eh
Potential Energy	-1216.81900794	Eh
Kinetic Energy	606.55344050	Eh
Virial Ratio	2.00612003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00231	-0.00020	-0.00251
y	0.00029	-0.00043	-0.00014
z	0.25742	-0.02427	0.23315
μ [Debye]			0.59265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26556744	Eh
Dispersion correction	-0.00946998	Eh
Final Single Point Energy	-610.20200382	Eh
Nuclear Repulsion	509.38501138	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.329240	1.587626	-1.321460
H	1.420946	1.642627	-0.344209
H	1.872837	2.283489	-1.693476
H	-1.414623	-1.642494	-0.363782
H	-1.596606	0.391515	-1.582006
O	1.355582	1.400835	1.368471
H	1.977191	1.795540	1.982405
O	-1.376438	-1.401086	1.349636
H	-1.489903	-0.402963	1.419546
H	1.467875	0.402624	1.439061
H	-2.006440	-1.796572	1.954440
O	-1.309224	-1.586398	-1.339540
H	-1.847344	-2.281817	-1.720032
O	-1.522056	1.334690	-1.379861
H	-0.586809	1.541657	-1.531351
O	-1.536873	1.178872	1.341336
H	-0.631848	1.466639	1.532050
H	-1.651581	1.354127	0.379212
O	1.542091	-1.334123	-1.360644
H	0.608701	-1.540036	-1.524530
H	1.620373	-0.390923	-1.561146
O	1.516013	-1.179076	1.360230
H	0.608481	-1.467148	1.538047
H	1.644967	-1.354115	0.399892

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	0.983084
O1	H3	0.958185
H4	O12	0.983036
H5	O14	0.967471
O6	H10	1.006985
O6	H7	0.958700
O8	H9	1.006981
O8	H11	0.958697
O12	H13	0.958100
O14	H15	0.969779
O16	H18	0.984660
O16	H17	0.968634
O19	H21	0.967448
O19	H20	0.969781
O22	H23	0.968617
O22	H24	0.984640

Total SCF energy

	Value	Units
Total Energy	-610.26569217	Eh
Nuclear Repulsion	509.60487536	Eh
Electronic Energy	-1119.87056753	Eh
One Electron Energy	-1857.03906980	Eh
Two Electron Energy	737.16850227	Eh
Potential Energy	-1216.81971431	Eh
Kinetic Energy	606.55402214	Eh
Virial Ratio	2.00611927

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00038	-0.00054	-0.00092
y	-0.00044	-0.00027	-0.00071
z	0.23954	-0.02026	0.21928
μ [Debye]			0.55736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26569217	Eh
Dispersion correction	-0.0094774	Eh
Final Single Point Energy	-610.20200806	Eh
Nuclear Repulsion	509.60487536	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF3_orca
O	1.329240	1.587626	-1.321460
H	1.420946	1.642627	-0.344209
H	1.872837	2.283489	-1.693476
H	-1.414623	-1.642494	-0.363782
H	-1.596606	0.391515	-1.582006
O	1.355582	1.400835	1.368471
H	1.977191	1.795540	1.982405
O	-1.376438	-1.401086	1.349636
H	-1.489903	-0.402963	1.419546
H	1.467875	0.402624	1.439061
H	-2.006440	-1.796572	1.954440
O	-1.309224	-1.586398	-1.339540
H	-1.847344	-2.281817	-1.720032
O	-1.522056	1.334690	-1.379861
H	-0.586809	1.541657	-1.531351
O	-1.536873	1.178872	1.341336
H	-0.631848	1.466639	1.532050
H	-1.651581	1.354127	0.379212
O	1.542091	-1.334123	-1.360644
H	0.608701	-1.540036	-1.524530
H	1.620373	-0.390923	-1.561146
O	1.516013	-1.179076	1.360230
H	0.608481	-1.467148	1.538047
H	1.644967	-1.354115	0.399892

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	0.983084
O1	H3	0.958185
H4	O12	0.983036
H5	O14	0.967471
O6	H10	1.006985
O6	H7	0.958700
O8	H9	1.006981
O8	H11	0.958697
O12	H13	0.958100
O14	H15	0.969779
O16	H18	0.984660
O16	H17	0.968634
O19	H21	0.967448
O19	H20	0.969781
O22	H23	0.968617
O22	H24	0.984640

Total SCF energy

	Value	Units
Total Energy	-610.26569836	Eh
Nuclear Repulsion	509.60487536	Eh
Electronic Energy	-1119.87057372	Eh
One Electron Energy	-1857.03927168	Eh
Two Electron Energy	737.16869796	Eh
Potential Energy	-1216.82011055	Eh
Kinetic Energy	606.55441218	Eh
Virial Ratio	2.00611864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00038	-0.00056	-0.00094
y	-0.00044	-0.00026	-0.00070
z	0.23954	-0.02018	0.21936
μ [Debye]			0.55758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26569836	Eh
Dispersion correction	-0.0094774	Eh
Final Single Point Energy	-610.20201425	Eh
Nuclear Repulsion	509.60487536	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495687
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges