/9H2O/9Agua-solo/water CONF86

Title:	/9H2O/9Agua-solo/water CONF86_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497299
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 )
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 CONF86_orca
O	2.070900	0.960533	-0.467963
H	2.972197	1.242277	-0.654869
H	2.101605	0.541934	0.420485
H	-0.800922	2.280490	-0.370949
H	0.942325	-1.898223	-0.861290
H	-1.300178	-1.236403	0.450145
O	1.771984	-0.308006	1.924925
H	2.391902	-0.189950	2.651475
O	-2.089100	1.209777	-1.159537
H	-1.746448	0.620190	-1.881014
H	0.943823	0.176974	2.181244
H	-2.938711	1.540118	-1.466830
O	1.064903	-1.365146	-1.670461
H	1.464421	-0.536757	-1.345749
O	-0.082150	2.693905	0.140371
H	0.713352	2.205297	-0.136016
O	-2.037606	-0.713129	0.781994
H	-2.158567	-0.023205	0.093716
O	-1.124155	-0.507159	-2.937155
H	-1.769640	-1.220370	-2.934193
H	-0.342557	-0.871356	-2.451573
O	1.013939	-2.724242	0.813846
H	1.295484	-1.921664	1.295745
H	0.139449	-2.924856	1.159752
O	-0.496110	1.013505	2.348118
H	-0.361001	1.698403	1.660557
H	-1.096788	0.376509	1.910221

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	0.982603
O1	H2	0.962627
H4	O15	0.974163
H5	O13	0.976706
H6	O17	0.963192
O7	H8	0.962346
O7	H11	0.993356
O9	H10	0.992750
O9	H12	0.961974
O13	H14	0.975336
O15	H16	0.973628
O17	H18	0.982015
O19	H21	0.989608
O19	H20	0.961941
O22	H23	0.977561
O22	H24	0.961577
O25	H27	0.978944
O25	H26	0.979837

Solvation input


CPCM Dielectric	-0.08001268Eh
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	-686.59241919	Eh
Nuclear Repulsion	609.08124528	Eh
Electronic Energy	-1295.67366447	Eh
One Electron Energy	-2159.74911786	Eh
Two Electron Energy	864.07545339	Eh
Potential Energy	-1368.86200017	Eh
Kinetic Energy	682.26958098	Eh
Virial Ratio	2.00633597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22019	0.17007	0.39026
y	-0.54992	-0.06773	-0.61764
z	0.14365	-0.05587	0.08778
μ [Debye]			1.87041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59241919	Eh
Dispersion correction	-0.01068172	Eh
Final Single Point Energy	-686.52350781	Eh
CPCM Dielectric	-0.08001268	Eh
Nuclear Repulsion	609.08124528	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF86_orca
O	2.071696	0.959091	-0.467975
H	2.973191	1.241933	-0.651207
H	2.099719	0.540276	0.420282
H	-0.800337	2.280964	-0.371338
H	0.938920	-1.899540	-0.861379
H	-1.301666	-1.238483	0.456837
O	1.770039	-0.307902	1.925260
H	2.389305	-0.192365	2.652680
O	-2.090664	1.211560	-1.159097
H	-1.745844	0.622209	-1.879426
H	0.942281	0.178044	2.181641
H	-2.940650	1.540444	-1.467527
O	1.067348	-1.367566	-1.669629
H	1.466782	-0.539113	-1.344120
O	-0.081003	2.694272	0.139503
H	0.714199	2.204810	-0.136622
O	-2.037332	-0.711254	0.785369
H	-2.157169	-0.026507	0.093058
O	-1.126277	-0.508122	-2.934966
H	-1.769603	-1.223648	-2.930237
H	-0.339925	-0.871410	-2.456212
O	1.018536	-2.721559	0.809296
H	1.295052	-1.918420	1.293340
H	0.141457	-2.921590	1.149276
O	-0.496462	1.015315	2.347861
H	-0.360407	1.698952	1.659356
H	-1.098843	0.379053	1.910964

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	0.982442
O1	H2	0.962428
H4	O15	0.974281
H5	O13	0.976093
H6	O17	0.962865
O7	H8	0.962278
O7	H11	0.993508
O9	H10	0.992527
O9	H12	0.962169
O13	H14	0.975622
O15	H16	0.973737
O17	H18	0.981088
O19	H21	0.989714
O19	H20	0.962220
O22	H23	0.977646
O22	H24	0.961700
O25	H27	0.979066
O25	H26	0.979750

Solvation input


CPCM Dielectric	-0.08014608Eh
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	-686.59247402	Eh
Nuclear Repulsion	609.10611052	Eh
Electronic Energy	-1295.69858454	Eh
One Electron Energy	-2159.79443343	Eh
Two Electron Energy	864.09584888	Eh
Potential Energy	-1368.86465031	Eh
Kinetic Energy	682.27217628	Eh
Virial Ratio	2.00633222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21200	0.16777	0.37977
y	-0.55940	-0.06801	-0.62741
z	0.13994	-0.05419	0.08575
μ [Debye]			1.87684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59247402	Eh
Dispersion correction	-0.01068212	Eh
Final Single Point Energy	-686.52353389	Eh
CPCM Dielectric	-0.08014608	Eh
Nuclear Repulsion	609.10611052	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF86_orca
O	2.072276	0.955895	-0.466091
H	2.974149	1.238325	-0.647128
H	2.098410	0.537216	0.422035
H	-0.798179	2.280673	-0.374049
H	0.945714	-1.906869	-0.864673
H	-1.300107	-1.235203	0.459969
O	1.764693	-0.308688	1.926649
H	2.383166	-0.194704	2.654889
O	-2.092509	1.213462	-1.160327
H	-1.751440	0.621292	-1.879554
H	0.936857	0.178019	2.182475
H	-2.942781	1.543995	-1.466880
O	1.070594	-1.370841	-1.670115
H	1.470958	-0.542928	-1.343463
O	-0.079378	2.693867	0.137864
H	0.716385	2.204586	-0.137358
O	-2.038319	-0.712558	0.788678
H	-2.156603	-0.022890	0.102689
O	-1.126582	-0.510751	-2.933442
H	-1.769001	-1.227530	-2.928621
H	-0.342862	-0.869673	-2.447939
O	1.022586	-2.716411	0.798456
H	1.300685	-1.914479	1.284323
H	0.145985	-2.914165	1.140984
O	-0.498981	1.017892	2.347241
H	-0.362263	1.700793	1.658194
H	-1.101119	0.381112	1.910180

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	0.982213
O1	H2	0.962245
H4	O15	0.974402
H5	O13	0.975530
H6	O17	0.962374
O7	H8	0.962203
O7	H11	0.993802
O9	H10	0.992109
O9	H12	0.962387
O13	H14	0.975927
O15	H16	0.973849
O17	H18	0.979905
O19	H21	0.989321
O19	H20	0.962547
O22	H23	0.978009
O22	H24	0.961697
O25	H27	0.979327
O25	H26	0.979710

Solvation input


CPCM Dielectric	-0.08021276Eh
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	-686.59256062	Eh
Nuclear Repulsion	609.18207951	Eh
Electronic Energy	-1295.77464013	Eh
One Electron Energy	-2159.93767760	Eh
Two Electron Energy	864.16303746	Eh
Potential Energy	-1368.86810575	Eh
Kinetic Energy	682.27554512	Eh
Virial Ratio	2.00632738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21574	0.16590	0.38164
y	-0.55449	-0.06904	-0.62353
z	0.15669	-0.04630	0.11039
μ [Debye]			1.87925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59256062	Eh
Dispersion correction	-0.01068455	Eh
Final Single Point Energy	-686.52355423	Eh
CPCM Dielectric	-0.08021276	Eh
Nuclear Repulsion	609.18207951	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF86_orca
O	2.072449	0.954182	-0.464771
H	2.974483	1.236116	-0.646201
H	2.098622	0.536055	0.423658
H	-0.798191	2.281365	-0.373824
H	0.949458	-1.906514	-0.863974
H	-1.301208	-1.235106	0.462090
O	1.761817	-0.309447	1.927585
H	2.380481	-0.195286	2.655656
O	-2.093634	1.214570	-1.159522
H	-1.750296	0.623137	-1.878134
H	0.934150	0.177902	2.183042
H	-2.943215	1.544842	-1.468000
O	1.072753	-1.372068	-1.671270
H	1.471607	-0.542708	-1.346871
O	-0.078271	2.693933	0.136934
H	0.716535	2.203431	-0.138726
O	-2.037701	-0.710515	0.791888
H	-2.159975	-0.024856	0.102644
O	-1.126692	-0.511747	-2.930992
H	-1.770295	-1.227298	-2.926464
H	-0.342279	-0.873738	-2.449370
O	1.025374	-2.715494	0.794855
H	1.301150	-1.912414	1.280561
H	0.148963	-2.914766	1.136922
O	-0.499374	1.020270	2.347762
H	-0.363028	1.702713	1.658113
H	-1.101353	0.382878	1.911388

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	0.982253
O1	H2	0.962325
H4	O15	0.974357
H5	O13	0.975992
H6	O17	0.962489
O7	H8	0.962219
O7	H11	0.993881
O9	H10	0.992007
O9	H12	0.962303
O13	H14	0.975785
O15	H16	0.973806
O17	H18	0.979866
O19	H21	0.989091
O19	H20	0.962423
O22	H23	0.978213
O22	H24	0.961673
O25	H27	0.979321
O25	H26	0.979762

Solvation input


CPCM Dielectric	-0.08017452Eh
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	-686.59255613	Eh
Nuclear Repulsion	609.18889758	Eh
Electronic Energy	-1295.78145371	Eh
One Electron Energy	-2159.95867037	Eh
Two Electron Energy	864.17721666	Eh
Potential Energy	-1368.86764293	Eh
Kinetic Energy	682.27508680	Eh
Virial Ratio	2.00632805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20989	0.16377	0.37367
y	-0.55903	-0.07080	-0.62982
z	0.14781	-0.04285	0.10496
μ [Debye]			1.88044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59255613	Eh
Dispersion correction	-0.01068263	Eh
Final Single Point Energy	-686.52352872	Eh
CPCM Dielectric	-0.08017452	Eh
Nuclear Repulsion	609.18889758	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF86_orca
O	2.073830	0.950357	-0.463013
H	2.977194	1.232299	-0.639167
H	2.094743	0.531994	0.425809
H	-0.796315	2.282361	-0.376717
H	0.957336	-1.907722	-0.865553
H	-1.291724	-1.226093	0.477425
O	1.748767	-0.312831	1.927888
H	2.368869	-0.201474	2.655384
O	-2.096142	1.218659	-1.158450
H	-1.753266	0.624548	-1.874558
H	0.923978	0.179748	2.183254
H	-2.945819	1.547308	-1.467456
O	1.079630	-1.374718	-1.676196
H	1.478540	-0.545418	-1.353568
O	-0.075936	2.693967	0.133702
H	0.717987	2.201251	-0.140260
O	-2.036149	-0.706596	0.799332
H	-2.162226	-0.027016	0.104523
O	-1.129441	-0.516944	-2.924078
H	-1.771031	-1.233704	-2.915980
H	-0.339751	-0.879464	-2.452102
O	1.034661	-2.713701	0.783172
H	1.302634	-1.909149	1.271955
H	0.155234	-2.915505	1.116338
O	-0.502829	1.027751	2.349776
H	-0.362636	1.707677	1.658125
H	-1.107828	0.391845	1.915347

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	0.982583
O1	H2	0.962594
H4	O15	0.974111
H5	O13	0.977850
H6	O17	0.963156
O7	H8	0.962381
O7	H11	0.994044
O9	H10	0.991636
O9	H12	0.962001
O13	H14	0.975170
O15	H16	0.973724
O17	H18	0.980043
O19	H21	0.988834
O19	H20	0.962002
O22	H23	0.978786
O22	H24	0.961830
O25	H27	0.979351
O25	H26	0.979967

Solvation input


CPCM Dielectric	-0.08035254Eh
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	-686.59267737	Eh
Nuclear Repulsion	609.21473303	Eh
Electronic Energy	-1295.80741040	Eh
One Electron Energy	-2160.00501164	Eh
Two Electron Energy	864.19760124	Eh
Potential Energy	-1368.86436827	Eh
Kinetic Energy	682.27169090	Eh
Virial Ratio	2.00633323

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21070	0.15795	0.36865
y	-0.56468	-0.07259	-0.63727
z	0.14860	-0.03192	0.11668
μ [Debye]			1.89467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59267737	Eh
Dispersion correction	-0.01068246	Eh
Final Single Point Energy	-686.523577	Eh
CPCM Dielectric	-0.08035254	Eh
Nuclear Repulsion	609.21473303	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF86_orca
O	2.074398	0.951941	-0.463951
H	2.977887	1.234423	-0.637929
H	2.093626	0.532174	0.424216
H	-0.797331	2.282454	-0.375707
H	0.957775	-1.909000	-0.869063
H	-1.297528	-1.229444	0.472872
O	1.750108	-0.311969	1.927199
H	2.368787	-0.202585	2.656098
O	-2.095792	1.217468	-1.158704
H	-1.752054	0.623471	-1.874592
H	0.924459	0.179169	2.182848
H	-2.945365	1.545824	-1.468620
O	1.080600	-1.374475	-1.678277
H	1.478373	-0.545693	-1.352514
O	-0.076137	2.694503	0.133383
H	0.717287	2.200995	-0.140638
O	-2.035800	-0.704646	0.799502
H	-2.159244	-0.022854	0.106367
O	-1.129519	-0.518101	-2.924262
H	-1.770275	-1.235756	-2.913237
H	-0.340138	-0.876486	-2.448173
O	1.034233	-2.713581	0.783290
H	1.301403	-1.910489	1.274720
H	0.154832	-2.918286	1.114794
O	-0.501863	1.029104	2.350238
H	-0.363386	1.708759	1.658142
H	-1.107029	0.392507	1.916923

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	0.982555
O1	H2	0.962474
H4	O15	0.974206
H5	O13	0.977563
H6	O17	0.962884
O7	H8	0.962301
O7	H11	0.994117
O9	H10	0.991708
O9	H12	0.962102
O13	H14	0.975307
O15	H16	0.973735
O17	H18	0.980059
O19	H21	0.989052
O19	H20	0.962143
O22	H23	0.978693
O22	H24	0.961845
O25	H27	0.979410
O25	H26	0.979849

Solvation input


CPCM Dielectric	-0.08037788Eh
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	-686.59265643	Eh
Nuclear Repulsion	609.15635565	Eh
Electronic Energy	-1295.74901208	Eh
One Electron Energy	-2159.88612434	Eh
Two Electron Energy	864.13711226	Eh
Potential Energy	-1368.86496440	Eh
Kinetic Energy	682.27230797	Eh
Virial Ratio	2.00633229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20112	0.15779	0.35891
y	-0.57542	-0.07275	-0.64817
z	0.15787	-0.03230	0.12558
μ [Debye]			1.91008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59265643	Eh
Dispersion correction	-0.01068062	Eh
Final Single Point Energy	-686.52358346	Eh
CPCM Dielectric	-0.08037788	Eh
Nuclear Repulsion	609.15635565	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF86_orca
O	2.074398	0.951941	-0.463951
H	2.977887	1.234423	-0.637929
H	2.093626	0.532174	0.424216
H	-0.797331	2.282454	-0.375707
H	0.957775	-1.909000	-0.869063
H	-1.297528	-1.229444	0.472872
O	1.750108	-0.311969	1.927199
H	2.368787	-0.202585	2.656098
O	-2.095792	1.217468	-1.158704
H	-1.752054	0.623471	-1.874592
H	0.924459	0.179169	2.182848
H	-2.945365	1.545824	-1.468620
O	1.080600	-1.374475	-1.678277
H	1.478373	-0.545693	-1.352514
O	-0.076137	2.694503	0.133383
H	0.717287	2.200995	-0.140638
O	-2.035800	-0.704646	0.799502
H	-2.159244	-0.022854	0.106367
O	-1.129519	-0.518101	-2.924262
H	-1.770275	-1.235756	-2.913237
H	-0.340138	-0.876486	-2.448173
O	1.034233	-2.713581	0.783290
H	1.301403	-1.910489	1.274720
H	0.154832	-2.918286	1.114794
O	-0.501863	1.029104	2.350238
H	-0.363386	1.708759	1.658142
H	-1.107029	0.392507	1.916923

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	0.982555
O1	H2	0.962474
H4	O15	0.974206
H5	O13	0.977563
H6	O17	0.962884
O7	H8	0.962301
O7	H11	0.994117
O9	H10	0.991708
O9	H12	0.962102
O13	H14	0.975307
O15	H16	0.973735
O17	H18	0.980059
O19	H21	0.989052
O19	H20	0.962143
O22	H23	0.978693
O22	H24	0.961845
O25	H27	0.979410
O25	H26	0.979849

Solvation input


CPCM Dielectric	-0.08037385Eh
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	-686.59265189	Eh
Nuclear Repulsion	609.15635565	Eh
Electronic Energy	-1295.74900755	Eh
One Electron Energy	-2159.88609279	Eh
Two Electron Energy	864.13708525	Eh
Potential Energy	-1368.86471514	Eh
Kinetic Energy	682.27206325	Eh
Virial Ratio	2.00633265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20112	0.15805	0.35917
y	-0.57542	-0.07268	-0.64810
z	0.15787	-0.03262	0.12526
μ [Debye]			1.91011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59265189	Eh
Dispersion correction	-0.01068062	Eh
Final Single Point Energy	-686.52357892	Eh
CPCM Dielectric	-0.08037385	Eh
Nuclear Repulsion	609.15635565	Eh

Report data

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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