/7H2O/7H2O-solo/water CONF96

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.196815	2.537799	1.387958
H	-0.831652	2.231427	0.527298
H	-0.474761	3.027226	1.801434
H	1.406415	-0.524869	0.456424
O	-1.215097	0.203867	2.784058
H	-1.223387	1.055056	2.287855
O	-0.980242	-1.095712	-1.621574
H	-0.846193	-0.137143	-1.496529
H	-2.134973	-0.096872	2.768758
H	-1.816221	-1.185931	-2.096905
O	1.989372	0.037267	-0.090731
H	2.073106	-0.470050	-0.914186
O	1.658764	-1.698676	-2.405529
H	0.705552	-1.558378	-2.259963
H	1.854419	-2.501841	-1.910133
O	0.057190	-1.561194	1.136810
H	-0.409436	-0.935238	1.737919
H	-0.445903	-1.545697	0.313799
O	-0.167059	1.497921	-0.925317
H	0.680574	1.090077	-0.630602
H	0.073870	2.123623	-1.617486

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	0.965331
O1	H2	0.983841
H4	O11	0.977351
O5	H6	0.985296
O5	H9	0.967910
O7	H8	0.975941
O7	H10	0.965888
O11	H12	0.970804
O13	H15	0.963728
O13	H14	0.974416
O16	H17	0.985339
O16	H18	0.964723
O19	H20	0.985736
O19	H21	0.963664

Solvation input


CPCM Dielectric	-0.06492141Eh
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	-534.00550696	Eh
Nuclear Repulsion	382.87193771	Eh
Electronic Energy	-916.87744468	Eh
One Electron Energy	-1498.59282621	Eh
Two Electron Energy	581.71538153	Eh
Potential Energy	-1064.63666380	Eh
Kinetic Energy	530.63115683	Eh
Virial Ratio	2.00635913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39905	-0.21983	-1.61887
y	0.60666	0.24299	0.84966
z	-1.30154	-0.22042	-1.52195
μ [Debye]			6.04661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00550696	Eh
Dispersion correction	-0.00723981	Eh
Final Single Point Energy	-533.95569602	Eh
CPCM Dielectric	-0.06492141	Eh
Nuclear Repulsion	382.87193771	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.195250	2.535019	1.384517
H	-0.830165	2.227591	0.527274
H	-0.476113	3.028626	1.791599
H	1.404253	-0.526670	0.457216
O	-1.217848	0.203787	2.785044
H	-1.226576	1.054232	2.288797
O	-0.981516	-1.096696	-1.620146
H	-0.848836	-0.139693	-1.483765
H	-2.133642	-0.092640	2.772700
H	-1.808425	-1.181045	-2.105231
O	1.984008	0.038058	-0.094319
H	2.069225	-0.476437	-0.914671
O	1.658515	-1.689420	-2.406641
H	0.706170	-1.551956	-2.253314
H	1.856263	-2.499187	-1.925778
O	0.059250	-1.559639	1.143526
H	-0.409110	-0.928783	1.734421
H	-0.444597	-1.548476	0.318253
O	-0.166300	1.496665	-0.923553
H	0.677511	1.082497	-0.624934
H	0.080718	2.116811	-1.617612

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	0.962560
O1	H2	0.981155
H4	O11	0.979400
O5	H6	0.984680
O5	H9	0.962653
O7	H8	0.975735
O7	H10	0.962393
O11	H12	0.972083
O13	H15	0.962318
O13	H14	0.974354
O16	H17	0.983106
O16	H18	0.966986
O19	H20	0.986268
O19	H21	0.962973

Solvation input


CPCM Dielectric	-0.06472954Eh
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	-534.00576175	Eh
Nuclear Repulsion	383.18398591	Eh
Electronic Energy	-917.18974766	Eh
One Electron Energy	-1499.17895564	Eh
Two Electron Energy	581.98920798	Eh
Potential Energy	-1064.66079501	Eh
Kinetic Energy	530.65503326	Eh
Virial Ratio	2.00631433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38592	-0.21612	-1.60204
y	0.59041	0.23397	0.82438
z	-1.30839	-0.21910	-1.52749
μ [Debye]			6.00389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00576175	Eh
Dispersion correction	-0.00725183	Eh
Final Single Point Energy	-533.95585675	Eh
CPCM Dielectric	-0.06472954	Eh
Nuclear Repulsion	383.18398591	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.195438	2.533898	1.380545
H	-0.831981	2.223226	0.525067
H	-0.476531	3.031029	1.781326
H	1.400457	-0.529731	0.458351
O	-1.220477	0.205514	2.786477
H	-1.228491	1.055618	2.290644
O	-0.982878	-1.097779	-1.614353
H	-0.846902	-0.141458	-1.478096
H	-2.135113	-0.088316	2.776240
H	-1.799662	-1.177755	-2.115205
O	1.978834	0.036539	-0.095124
H	2.060355	-0.480084	-0.915843
O	1.657558	-1.674256	-2.406423
H	0.704681	-1.543035	-2.249510
H	1.857615	-2.494620	-1.945001
O	0.063048	-1.558784	1.148914
H	-0.404802	-0.927403	1.738218
H	-0.447607	-1.550128	0.326830
O	-0.162180	1.491486	-0.919980
H	0.680451	1.072146	-0.622051
H	0.086618	2.106511	-1.617607

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	0.961557
O1	H2	0.980031
H4	O11	0.980569
O5	H6	0.984170
O5	H9	0.960729
O7	H8	0.975503
O7	H10	0.961449
O11	H12	0.973203
O13	H15	0.962253
O13	H14	0.974585
O16	H17	0.982245
O16	H18	0.967815
O19	H20	0.987236
O19	H21	0.962725

Solvation input


CPCM Dielectric	-0.06452163Eh
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	-534.00603975	Eh
Nuclear Repulsion	383.57212346	Eh
Electronic Energy	-917.57816321	Eh
One Electron Energy	-1499.95607596	Eh
Two Electron Energy	582.37791276	Eh
Potential Energy	-1064.67412716	Eh
Kinetic Energy	530.66808741	Eh
Virial Ratio	2.00629009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37993	-0.21147	-1.59139
y	0.56831	0.22235	0.79066
z	-1.33739	-0.21831	-1.55571
μ [Debye]			6.00311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00603975	Eh
Dispersion correction	-0.00726474	Eh
Final Single Point Energy	-533.9559218	Eh
CPCM Dielectric	-0.06452163	Eh
Nuclear Repulsion	383.57212346	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.197570	2.533486	1.371469
H	-0.833055	2.215868	0.519401
H	-0.479935	3.037558	1.765056
H	1.394449	-0.537629	0.460941
O	-1.223256	0.212060	2.791579
H	-1.231197	1.059339	2.291949
O	-0.985301	-1.100673	-1.607486
H	-0.846749	-0.145625	-1.462964
H	-2.137497	-0.080974	2.784867
H	-1.784283	-1.171842	-2.138620
O	1.968753	0.031088	-0.096774
H	2.047569	-0.490049	-0.916827
O	1.654651	-1.643548	-2.407831
H	0.700281	-1.525857	-2.245328
H	1.860872	-2.482650	-1.981697
O	0.069606	-1.557772	1.162094
H	-0.400946	-0.924832	1.746809
H	-0.448334	-1.557231	0.343954
O	-0.154960	1.479859	-0.915697
H	0.685786	1.055608	-0.612515
H	0.098707	2.086379	-1.618884

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	0.961249
O1	H2	0.979680
H4	O11	0.981993
O5	H6	0.983654
O5	H9	0.960078
O7	H8	0.975807
O7	H10	0.962050
O11	H12	0.974824
O13	H15	0.963436
O13	H14	0.975234
O16	H17	0.981796
O16	H18	0.968305
O19	H20	0.989324
O19	H21	0.962645

Solvation input


CPCM Dielectric	-0.06421215Eh
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	-534.00647016	Eh
Nuclear Repulsion	384.12980318	Eh
Electronic Energy	-918.13627335	Eh
One Electron Energy	-1501.08833450	Eh
Two Electron Energy	582.95206115	Eh
Potential Energy	-1064.67768500	Eh
Kinetic Energy	530.67121483	Eh
Virial Ratio	2.00628498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36356	-0.20243	-1.56598
y	0.52360	0.20400	0.72761
z	-1.38052	-0.21666	-1.59719
μ [Debye]			5.97875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00647016	Eh
Dispersion correction	-0.00728363	Eh
Final Single Point Energy	-533.95598484	Eh
CPCM Dielectric	-0.06421215	Eh
Nuclear Repulsion	384.12980318	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.199675	2.534000	1.367119
H	-0.832291	2.214312	0.516258
H	-0.483176	3.039796	1.761669
H	1.392599	-0.541960	0.462692
O	-1.223035	0.215551	2.793817
H	-1.231237	1.061816	2.292258
O	-0.985020	-1.101446	-1.608853
H	-0.844631	-0.146491	-1.463236
H	-2.138021	-0.078519	2.787759
H	-1.781021	-1.169951	-2.144230
O	1.967692	0.025948	-0.094783
H	2.042455	-0.492104	-0.917547
O	1.653049	-1.634548	-2.412170
H	0.698479	-1.517538	-2.249047
H	1.860488	-2.472666	-1.987966
O	0.070551	-1.559221	1.168532
H	-0.399015	-0.925229	1.753620
H	-0.448436	-1.560346	0.351887
O	-0.152138	1.473853	-0.913674
H	0.689491	1.048310	-0.612106
H	0.100498	2.078976	-1.618479

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	0.961702
O1	H2	0.980375
H4	O11	0.981850
O5	H6	0.983765
O5	H9	0.961100
O7	H8	0.976142
O7	H10	0.961738
O11	H12	0.975145
O13	H15	0.961988
O13	H14	0.975451
O16	H17	0.982225
O16	H18	0.967604
O19	H20	0.990136
O19	H21	0.962678

Solvation input


CPCM Dielectric	-0.06423625Eh
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	-534.00654396	Eh
Nuclear Repulsion	384.19266698	Eh
Electronic Energy	-918.19921094	Eh
One Electron Energy	-1501.20622288	Eh
Two Electron Energy	583.00701194	Eh
Potential Energy	-1064.67474744	Eh
Kinetic Energy	530.66820348	Eh
Virial Ratio	2.00629082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36230	-0.20056	-1.56286
y	0.52450	0.20117	0.72567
z	-1.38708	-0.21358	-1.60066
μ [Debye]			5.97795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00654396	Eh
Dispersion correction	-0.0072863	Eh
Final Single Point Energy	-533.9560086	Eh
CPCM Dielectric	-0.06423625	Eh
Nuclear Repulsion	384.19266698	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.209333	2.536110	1.345316
H	-0.832677	2.205710	0.499559
H	-0.497168	3.051201	1.739475
H	1.388041	-0.564353	0.474504
O	-1.221523	0.233665	2.805359
H	-1.231564	1.074239	2.293536
O	-0.986095	-1.105690	-1.614124
H	-0.838065	-0.151997	-1.457310
H	-2.138550	-0.064441	2.803330
H	-1.761031	-1.158931	-2.182515
O	1.958870	0.004451	-0.086283
H	2.026666	-0.507424	-0.915250
O	1.644530	-1.578049	-2.424369
H	0.686292	-1.480842	-2.260892
H	1.861140	-2.434344	-2.043901
O	0.076232	-1.563571	1.202686
H	-0.391674	-0.924235	1.785690
H	-0.449976	-1.580256	0.393518
O	-0.141110	1.445229	-0.905397
H	0.701520	1.015219	-0.601119
H	0.113162	2.040740	-1.618149

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	0.963254
O1	H2	0.983025
H4	O11	0.981767
O5	H6	0.984189
O5	H9	0.964266
O7	H8	0.977770
O7	H10	0.962512
O11	H12	0.976626
O13	H15	0.961726
O13	H14	0.976931
O16	H17	0.983657
O16	H18	0.965363
O19	H20	0.993740
O19	H21	0.962966

Solvation input


CPCM Dielectric	-0.06397669Eh
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	-534.00687719	Eh
Nuclear Repulsion	384.62756771	Eh
Electronic Energy	-918.63444491	Eh
One Electron Energy	-1502.09686808	Eh
Two Electron Energy	583.46242317	Eh
Potential Energy	-1064.65287641	Eh
Kinetic Energy	530.64599922	Eh
Virial Ratio	2.00633356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33762	-0.18918	-1.52681
y	0.47944	0.18390	0.66334
z	-1.44490	-0.20438	-1.64927
μ [Debye]			5.95631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00687719	Eh
Dispersion correction	-0.00729744	Eh
Final Single Point Energy	-533.95603024	Eh
CPCM Dielectric	-0.06397669	Eh
Nuclear Repulsion	384.62756771	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.209999	2.536091	1.344906
H	-0.831706	2.206233	0.500274
H	-0.499179	3.050689	1.741115
H	1.391127	-0.563234	0.476033
O	-1.219534	0.235123	2.805565
H	-1.231864	1.073748	2.290580
O	-0.985995	-1.105631	-1.620154
H	-0.839808	-0.152866	-1.455654
H	-2.135024	-0.064919	2.803366
H	-1.762817	-1.157030	-2.185036
O	1.962531	0.004002	-0.085347
H	2.028745	-0.506980	-0.914535
O	1.644941	-1.580291	-2.424745
H	0.686678	-1.483412	-2.261922
H	1.861272	-2.437518	-2.045936
O	0.075047	-1.562521	1.204825
H	-0.393306	-0.921994	1.785803
H	-0.451517	-1.583987	0.395626
O	-0.143092	1.446172	-0.905807
H	0.698689	1.019340	-0.597002
H	0.112501	2.041419	-1.618290

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	0.962838
O1	H2	0.982505
H4	O11	0.981533
O5	H6	0.984202
O5	H9	0.963406
O7	H8	0.977851
O7	H10	0.961866
O11	H12	0.976237
O13	H15	0.961839
O13	H14	0.976814
O16	H17	0.983445
O16	H18	0.965678
O19	H20	0.993046
O19	H21	0.962953

Solvation input


CPCM Dielectric	-0.06404040Eh
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	-534.00677905	Eh
Nuclear Repulsion	384.46296530	Eh
Electronic Energy	-918.46974435	Eh
One Electron Energy	-1501.77285525	Eh
Two Electron Energy	583.30311090	Eh
Potential Energy	-1064.66739725	Eh
Kinetic Energy	530.66061820	Eh
Virial Ratio	2.00630565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34343	-0.19128	-1.53472
y	0.47744	0.18879	0.66623
z	-1.43504	-0.20407	-1.63912
μ [Debye]			5.95341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00677905	Eh
Dispersion correction	-0.00729113	Eh
Final Single Point Energy	-533.95605945	Eh
CPCM Dielectric	-0.0640404	Eh
Nuclear Repulsion	384.4629653	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.215202	2.535097	1.338550
H	-0.832874	2.202550	0.497903
H	-0.509377	3.055373	1.734606
H	1.397020	-0.568783	0.484566
O	-1.213825	0.242796	2.809619
H	-1.229179	1.077983	2.289374
O	-0.990641	-1.107053	-1.630299
H	-0.838043	-0.157141	-1.455469
H	-2.127026	-0.058350	2.808679
H	-1.755083	-1.145581	-2.216356
O	1.967651	-0.003833	-0.079289
H	2.029098	-0.512188	-0.910195
O	1.641830	-1.566686	-2.429453
H	0.683001	-1.477089	-2.263379
H	1.862131	-2.434361	-2.073883
O	0.074122	-1.562904	1.223344
H	-0.392232	-0.916350	1.798532
H	-0.456113	-1.596855	0.416846
O	-0.144656	1.439925	-0.901804
H	0.695860	1.015440	-0.590077
H	0.111249	2.030414	-1.618110

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	0.962152
O1	H2	0.981555
H4	O11	0.981183
O5	H6	0.984087
O5	H9	0.961575
O7	H8	0.977847
O7	H10	0.964012
O11	H12	0.976015
O13	H15	0.963235
O13	H14	0.977221
O16	H17	0.983036
O16	H18	0.965785
O19	H20	0.991881
O19	H21	0.962943

Solvation input


CPCM Dielectric	-0.06421652Eh
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	-534.00661154	Eh
Nuclear Repulsion	384.19903300	Eh
Electronic Energy	-918.20564454	Eh
One Electron Energy	-1501.24924298	Eh
Two Electron Energy	583.04359844	Eh
Potential Energy	-1064.66787188	Eh
Kinetic Energy	530.66126033	Eh
Virial Ratio	2.00630412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33188	-0.19320	-1.52508
y	0.46644	0.19625	0.66269
z	-1.46354	-0.20070	-1.66424
μ [Debye]			5.97983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00661154	Eh
Dispersion correction	-0.00727822	Eh
Final Single Point Energy	-533.95609717	Eh
CPCM Dielectric	-0.06421652	Eh
Nuclear Repulsion	384.199033	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.219312	2.534325	1.337234
H	-0.838622	2.200824	0.496686
H	-0.515099	3.059141	1.729669
H	1.400918	-0.572545	0.489578
O	-1.209361	0.246554	2.811748
H	-1.226537	1.081570	2.291405
O	-0.990996	-1.106127	-1.643691
H	-0.840868	-0.158281	-1.456922
H	-2.122276	-0.054137	2.814042
H	-1.751907	-1.139186	-2.231873
O	1.970148	-0.008307	-0.075762
H	2.032950	-0.518467	-0.905099
O	1.642155	-1.562625	-2.432633
H	0.683137	-1.473536	-2.268465
H	1.860058	-2.434427	-2.086971
O	0.073857	-1.564257	1.234569
H	-0.391835	-0.913615	1.805711
H	-0.456397	-1.602588	0.428966
O	-0.145985	1.437354	-0.899817
H	0.693522	1.014715	-0.587248
H	0.110174	2.026003	-1.617407

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	0.961953
O1	H2	0.981157
H4	O11	0.980814
O5	H6	0.984024
O5	H9	0.961163
O7	H8	0.977667
O7	H10	0.962308
O11	H12	0.975709
O13	H15	0.962810
O13	H14	0.977038
O16	H17	0.983060
O16	H18	0.965212
O19	H20	0.990502
O19	H21	0.962840

Solvation input


CPCM Dielectric	-0.06420740Eh
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	-534.00640834	Eh
Nuclear Repulsion	383.92643635	Eh
Electronic Energy	-917.93284469	Eh
One Electron Energy	-1500.70466610	Eh
Two Electron Energy	582.77182141	Eh
Potential Energy	-1064.67809745	Eh
Kinetic Energy	530.67168911	Eh
Virial Ratio	2.00628396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33493	-0.19531	-1.53024
y	0.46748	0.20272	0.67020
z	-1.46597	-0.19707	-1.66304
μ [Debye]			5.99160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00640834	Eh
Dispersion correction	-0.00726463	Eh
Final Single Point Energy	-533.95611589	Eh
CPCM Dielectric	-0.0642074	Eh
Nuclear Repulsion	383.92643635	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF96_orca
O	-1.219312	2.534325	1.337234
H	-0.838622	2.200824	0.496686
H	-0.515099	3.059141	1.729669
H	1.400918	-0.572545	0.489578
O	-1.209361	0.246554	2.811748
H	-1.226537	1.081570	2.291405
O	-0.990996	-1.106127	-1.643691
H	-0.840868	-0.158281	-1.456922
H	-2.122276	-0.054137	2.814042
H	-1.751907	-1.139186	-2.231873
O	1.970148	-0.008307	-0.075762
H	2.032950	-0.518467	-0.905099
O	1.642155	-1.562625	-2.432633
H	0.683137	-1.473536	-2.268465
H	1.860058	-2.434427	-2.086971
O	0.073857	-1.564257	1.234569
H	-0.391835	-0.913615	1.805711
H	-0.456397	-1.602588	0.428966
O	-0.145985	1.437354	-0.899817
H	0.693522	1.014715	-0.587248
H	0.110174	2.026003	-1.617407

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	0.961953
O1	H2	0.981157
H4	O11	0.980814
O5	H6	0.984024
O5	H9	0.961163
O7	H8	0.977667
O7	H10	0.962308
O11	H12	0.975709
O13	H15	0.962810
O13	H14	0.977038
O16	H17	0.983060
O16	H18	0.965212
O19	H20	0.990502
O19	H21	0.962840

Solvation input


CPCM Dielectric	-0.06420855Eh
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	-534.00638050	Eh
Nuclear Repulsion	383.92643635	Eh
Electronic Energy	-917.93281685	Eh
One Electron Energy	-1500.70286827	Eh
Two Electron Energy	582.77005142	Eh
Potential Energy	-1064.67605263	Eh
Kinetic Energy	530.66967212	Eh
Virial Ratio	2.00628773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33493	-0.19553	-1.53046
y	0.46748	0.20297	0.67046
z	-1.46597	-0.19682	-1.66279
μ [Debye]			5.99169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0063805	Eh
Dispersion correction	-0.00726463	Eh
Final Single Point Energy	-533.95608805	Eh
CPCM Dielectric	-0.06420855	Eh
Nuclear Repulsion	383.92643635	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF96_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496209
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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

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