/9H2O/9Agua-solo/water CONF189

Title:	/9H2O/9Agua-solo/water CONF189_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497184
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 CONF189_orca
O	2.411071	-0.143319	0.318790
H	2.201175	0.739077	-0.081438
H	3.362422	-0.158180	0.461357
H	-0.164649	3.026631	1.837272
H	-0.478640	-0.858560	-1.169621
H	0.190761	-2.281442	0.127982
O	1.638397	2.221546	-0.649180
H	1.211991	2.008294	-1.503014
O	-3.134838	-1.588915	0.099933
H	-3.627918	-0.930103	0.598455
H	0.894324	2.337162	-0.022585
H	-2.571948	-1.065799	-0.501875
O	-1.158493	-0.154784	-1.319558
H	-1.029560	0.444667	-0.575129
O	-0.419641	2.321750	1.233421
H	-0.150238	1.494267	1.695241
O	0.669536	-2.051371	-0.688620
H	1.378375	-1.452038	-0.385188
O	0.339187	1.475820	-3.021390
H	0.973466	0.883682	-3.437126
H	-0.257728	0.879454	-2.529003
O	-0.967611	-2.230831	1.613839
H	-1.814765	-2.053091	1.145838
H	-1.116382	-3.009127	2.159421
O	0.504625	0.037067	2.396467
H	1.254582	-0.059741	1.781504
H	-0.070224	-0.722180	2.189415

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	0.962089
O1	H2	0.991394
H4	O15	0.962556
H5	O13	0.989940
H6	O17	0.974165
O7	H11	0.979609
O7	H8	0.977922
O9	H12	0.976047
O9	H10	0.962125
O13	H14	0.964438
O15	H16	0.985182
O17	H18	0.976588
O19	H20	0.962171
O19	H21	0.976936
O22	H23	0.984015
O22	H24	0.962048
O25	H27	0.974565
O25	H26	0.974673

Solvation input


CPCM Dielectric	-0.07342561Eh
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	-686.59054343	Eh
Nuclear Repulsion	602.95821199	Eh
Electronic Energy	-1289.54875542	Eh
One Electron Energy	-2147.49461601	Eh
Two Electron Energy	857.94586059	Eh
Potential Energy	-1368.85215043	Eh
Kinetic Energy	682.26160700	Eh
Virial Ratio	2.00634498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35007	-0.23618	0.11389
y	-0.45859	-0.24793	-0.70652
z	1.51831	-0.00918	1.50913
μ [Debye]			4.24535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59054343	Eh
Dispersion correction	-0.01061394	Eh
Final Single Point Energy	-686.52182373	Eh
CPCM Dielectric	-0.07342561	Eh
Nuclear Repulsion	602.95821199	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF189_orca
O	2.409848	-0.142649	0.324130
H	2.198472	0.737716	-0.080152
H	3.362355	-0.159556	0.456353
H	-0.176124	3.031710	1.834465
H	-0.477219	-0.856811	-1.167923
H	0.191379	-2.282537	0.128059
O	1.637288	2.220407	-0.648587
H	1.211536	2.008581	-1.503065
O	-3.135363	-1.587368	0.101881
H	-3.624004	-0.924503	0.600305
H	0.893546	2.336080	-0.021910
H	-2.572694	-1.068758	-0.504005
O	-1.159779	-0.156436	-1.321653
H	-1.035013	0.447033	-0.579744
O	-0.417489	2.319555	1.234298
H	-0.143153	1.497591	1.701413
O	0.668955	-2.048817	-0.688700
H	1.377304	-1.449257	-0.383767
O	0.340686	1.474876	-3.021677
H	0.976123	0.883096	-3.436000
H	-0.257566	0.878134	-2.531382
O	-0.964989	-2.232297	1.613212
H	-1.812076	-2.051236	1.146568
H	-1.118195	-3.009013	2.159103
O	0.506099	0.033831	2.395071
H	1.256539	-0.064328	1.780709
H	-0.069191	-0.725115	2.188208

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	0.961789
O1	H2	0.991547
H4	O15	0.962093
H5	O13	0.989973
H6	O17	0.974576
O7	H11	0.979416
O7	H8	0.977889
O9	H12	0.976038
O9	H10	0.962594
O13	H14	0.964453
O15	H16	0.984419
O17	H18	0.976839
O19	H20	0.962106
O19	H21	0.976932
O22	H23	0.983919
O22	H24	0.961643
O25	H27	0.974551
O25	H26	0.974801

Solvation input


CPCM Dielectric	-0.07326112Eh
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	-686.59062415	Eh
Nuclear Repulsion	603.07661393	Eh
Electronic Energy	-1289.66723808	Eh
One Electron Energy	-2147.74577837	Eh
Two Electron Energy	858.07854029	Eh
Potential Energy	-1368.85593126	Eh
Kinetic Energy	682.26530711	Eh
Virial Ratio	2.00633964

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34252	-0.23378	0.10874
y	-0.44396	-0.24811	-0.69207
z	1.50764	-0.00953	1.49811
μ [Debye]			4.20369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59062415	Eh
Dispersion correction	-0.0106146	Eh
Final Single Point Energy	-686.5218445	Eh
CPCM Dielectric	-0.07326112	Eh
Nuclear Repulsion	603.07661393	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF189_orca
O	2.408719	-0.142676	0.325034
H	2.198394	0.739714	-0.075428
H	3.361231	-0.161402	0.456671
H	-0.176116	3.030436	1.838457
H	-0.480485	-0.858984	-1.168403
H	0.190917	-2.280013	0.128529
O	1.635422	2.219578	-0.648428
H	1.210412	2.006413	-1.502915
O	-3.135032	-1.585768	0.102262
H	-3.623091	-0.923714	0.602369
H	0.891695	2.335702	-0.021709
H	-2.572404	-1.065846	-0.502414
O	-1.160265	-0.155977	-1.323810
H	-1.036227	0.447175	-0.581603
O	-0.417722	2.321480	1.235135
H	-0.146792	1.495230	1.696350
O	0.667971	-2.046399	-0.688671
H	1.376669	-1.446980	-0.384006
O	0.342613	1.473826	-3.023142
H	0.978517	0.882040	-3.436717
H	-0.255691	0.877127	-2.532982
O	-0.963659	-2.231729	1.613822
H	-1.810298	-2.052482	1.145899
H	-1.117263	-3.008916	2.158983
O	0.508166	0.033315	2.394237
H	1.258240	-0.064719	1.778987
H	-0.066651	-0.726500	2.188700

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	0.961747
O1	H2	0.991574
H4	O15	0.961764
H5	O13	0.990187
H6	O17	0.974665
O7	H11	0.979485
O7	H8	0.977865
O9	H12	0.975962
O9	H10	0.962613
O13	H14	0.964390
O15	H16	0.984282
O17	H18	0.976922
O19	H20	0.962096
O19	H21	0.976870
O22	H23	0.983808
O22	H24	0.961673
O25	H27	0.974669
O25	H26	0.975066

Solvation input


CPCM Dielectric	-0.07336085Eh
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	-686.59064998	Eh
Nuclear Repulsion	603.13972837	Eh
Electronic Energy	-1289.73037835	Eh
One Electron Energy	-2147.86680438	Eh
Two Electron Energy	858.13642604	Eh
Potential Energy	-1368.85616128	Eh
Kinetic Energy	682.26551131	Eh
Virial Ratio	2.00633938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34013	-0.23196	0.10817
y	-0.45532	-0.24810	-0.70341
z	1.51147	-0.00933	1.50215
μ [Debye]			4.22500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59064998	Eh
Dispersion correction	-0.01061728	Eh
Final Single Point Energy	-686.521833	Eh
CPCM Dielectric	-0.07336085	Eh
Nuclear Repulsion	603.13972837	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF189_orca
O	2.408228	-0.143008	0.326075
H	2.197277	0.737565	-0.078104
H	3.360815	-0.160498	0.458158
H	-0.178803	3.031415	1.835488
H	-0.479252	-0.857414	-1.169913
H	0.189753	-2.278869	0.127264
O	1.634725	2.218428	-0.647577
H	1.209511	2.006199	-1.502219
O	-3.134860	-1.584813	0.103685
H	-3.622899	-0.922018	0.602431
H	0.891180	2.334897	-0.020494
H	-2.572224	-1.065693	-0.501711
O	-1.161203	-0.156112	-1.324545
H	-1.037446	0.447887	-0.583000
O	-0.419096	2.318959	1.235438
H	-0.145806	1.494991	1.699583
O	0.667651	-2.044944	-0.689216
H	1.376438	-1.446293	-0.383286
O	0.343888	1.473289	-3.023504
H	0.979448	0.881434	-3.437584
H	-0.254609	0.876612	-2.533568
O	-0.962595	-2.232415	1.613025
H	-1.810230	-2.051097	1.147787
H	-1.116534	-3.009376	2.158818
O	0.510008	0.031625	2.395743
H	1.259662	-0.064156	1.779364
H	-0.065758	-0.726665	2.187071

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	0.961860
O1	H2	0.991600
H4	O15	0.961974
H5	O13	0.990350
H6	O17	0.974550
O7	H11	0.979621
O7	H8	0.977886
O9	H12	0.975986
O9	H10	0.962407
O13	H14	0.964375
O15	H16	0.984399
O17	H18	0.976911
O19	H20	0.962128
O19	H21	0.976862
O22	H23	0.983772
O22	H24	0.961902
O25	H27	0.974707
O25	H26	0.975232

Solvation input


CPCM Dielectric	-0.07336652Eh
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	-686.59065005	Eh
Nuclear Repulsion	603.18278225	Eh
Electronic Energy	-1289.77343230	Eh
One Electron Energy	-2147.95517182	Eh
Two Electron Energy	858.18173952	Eh
Potential Energy	-1368.85430562	Eh
Kinetic Energy	682.26365557	Eh
Virial Ratio	2.00634211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33880	-0.23036	0.10844
y	-0.44373	-0.24688	-0.69061
z	1.50477	-0.01007	1.49470
μ [Debye]			4.19421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59065005	Eh
Dispersion correction	-0.01061844	Eh
Final Single Point Energy	-686.521812	Eh
CPCM Dielectric	-0.07336652	Eh
Nuclear Repulsion	603.18278225	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF189_orca
O	2.407702	-0.142877	0.326937
H	2.196899	0.738382	-0.075976
H	3.360869	-0.162429	0.455419
H	-0.184665	3.031006	1.835020
H	-0.478911	-0.855810	-1.169753
H	0.190658	-2.278201	0.128175
O	1.634071	2.218101	-0.646696
H	1.210420	2.004780	-1.501873
O	-3.135285	-1.583189	0.105064
H	-3.620175	-0.918652	0.604502
H	0.889483	2.334138	-0.020753
H	-2.572712	-1.066115	-0.502265
O	-1.162133	-0.155943	-1.325740
H	-1.039110	0.449753	-0.585424
O	-0.419778	2.317136	1.234292
H	-0.145234	1.494858	1.700545
O	0.666465	-2.043547	-0.689287
H	1.374862	-1.443584	-0.384853
O	0.345367	1.472417	-3.024056
H	0.981558	0.880469	-3.437095
H	-0.254359	0.875875	-2.535429
O	-0.962047	-2.232267	1.613330
H	-1.809031	-2.051371	1.146756
H	-1.116140	-3.009669	2.158574
O	0.510900	0.031788	2.395200
H	1.261232	-0.066628	1.779988
H	-0.063640	-0.728489	2.190607

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	0.961986
O1	H2	0.991662
H4	O15	0.962166
H5	O13	0.990423
H6	O17	0.974525
O7	H11	0.979633
O7	H8	0.977913
O9	H12	0.976065
O9	H10	0.962375
O13	H14	0.964401
O15	H16	0.984331
O17	H18	0.976966
O19	H20	0.962155
O19	H21	0.976878
O22	H23	0.983767
O22	H24	0.961972
O25	H27	0.974667
O25	H26	0.975279

Solvation input


CPCM Dielectric	-0.07324900Eh
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	-686.59070961	Eh
Nuclear Repulsion	603.24560319	Eh
Electronic Energy	-1289.83631280	Eh
One Electron Energy	-2148.08958818	Eh
Two Electron Energy	858.25327537	Eh
Potential Energy	-1368.85437194	Eh
Kinetic Energy	682.26366233	Eh
Virial Ratio	2.00634219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34250	-0.22916	0.11334
y	-0.44525	-0.24675	-0.69200
z	1.50497	-0.00959	1.49538
μ [Debye]			4.19810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59070961	Eh
Dispersion correction	-0.01061895	Eh
Final Single Point Energy	-686.52184822	Eh
CPCM Dielectric	-0.073249	Eh
Nuclear Repulsion	603.24560319	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF189_orca
O	2.407835	-0.142620	0.327290
H	2.196584	0.738263	-0.076349
H	3.361024	-0.162096	0.454851
H	-0.184277	3.029088	1.836265
H	-0.480811	-0.856780	-1.169186
H	0.189660	-2.278762	0.126510
O	1.633708	2.217779	-0.646813
H	1.209354	2.005334	-1.501820
O	-3.134462	-1.583009	0.105034
H	-3.620718	-0.919628	0.604929
H	0.889598	2.333888	-0.020369
H	-2.572417	-1.064555	-0.501545
O	-1.161822	-0.155111	-1.326499
H	-1.038890	0.449950	-0.585666
O	-0.420191	2.316631	1.234530
H	-0.145669	1.493697	1.699521
O	0.666742	-2.042477	-0.689871
H	1.375267	-1.443820	-0.383087
O	0.346029	1.471952	-3.024807
H	0.982537	0.879977	-3.437266
H	-0.253696	0.875530	-2.536082
O	-0.961316	-2.232720	1.613020
H	-1.808748	-2.049840	1.147949
H	-1.116193	-3.009353	2.158865
O	0.511148	0.031467	2.396285
H	1.260961	-0.065223	1.780240
H	-0.063974	-0.727629	2.189279

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	0.961884
O1	H2	0.991719
H4	O15	0.961944
H5	O13	0.990385
H6	O17	0.974636
O7	H11	0.979598
O7	H8	0.977878
O9	H12	0.976026
O9	H10	0.962504
O13	H14	0.964388
O15	H16	0.984276
O17	H18	0.976992
O19	H20	0.962133
O19	H21	0.976853
O22	H23	0.983807
O22	H24	0.961817
O25	H27	0.974599
O25	H26	0.975233

Solvation input


CPCM Dielectric	-0.07331807Eh
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	-686.59071464	Eh
Nuclear Repulsion	603.25462768	Eh
Electronic Energy	-1289.84534232	Eh
One Electron Energy	-2148.10278619	Eh
Two Electron Energy	858.25744387	Eh
Potential Energy	-1368.85506923	Eh
Kinetic Energy	682.26435459	Eh
Virial Ratio	2.00634118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33648	-0.22902	0.10746
y	-0.44593	-0.24628	-0.69221
z	1.50716	-0.00948	1.49768
μ [Debye]			4.20262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59071464	Eh
Dispersion correction	-0.01061976	Eh
Final Single Point Energy	-686.52185591	Eh
CPCM Dielectric	-0.07331807	Eh
Nuclear Repulsion	603.25462768	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF189_orca
O	2.407835	-0.142620	0.327290
H	2.196584	0.738263	-0.076349
H	3.361024	-0.162096	0.454851
H	-0.184277	3.029088	1.836265
H	-0.480811	-0.856780	-1.169186
H	0.189660	-2.278762	0.126510
O	1.633708	2.217779	-0.646813
H	1.209354	2.005334	-1.501820
O	-3.134462	-1.583009	0.105034
H	-3.620718	-0.919628	0.604929
H	0.889598	2.333888	-0.020369
H	-2.572417	-1.064555	-0.501545
O	-1.161822	-0.155111	-1.326499
H	-1.038890	0.449950	-0.585666
O	-0.420191	2.316631	1.234530
H	-0.145669	1.493697	1.699521
O	0.666742	-2.042477	-0.689871
H	1.375267	-1.443820	-0.383087
O	0.346029	1.471952	-3.024807
H	0.982537	0.879977	-3.437266
H	-0.253696	0.875530	-2.536082
O	-0.961316	-2.232720	1.613020
H	-1.808748	-2.049840	1.147949
H	-1.116193	-3.009353	2.158865
O	0.511148	0.031467	2.396285
H	1.260961	-0.065223	1.780240
H	-0.063974	-0.727629	2.189279

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	0.961884
O1	H2	0.991719
H4	O15	0.961944
H5	O13	0.990385
H6	O17	0.974636
O7	H11	0.979598
O7	H8	0.977878
O9	H12	0.976026
O9	H10	0.962504
O13	H14	0.964388
O15	H16	0.984276
O17	H18	0.976992
O19	H20	0.962133
O19	H21	0.976853
O22	H23	0.983807
O22	H24	0.961817
O25	H27	0.974599
O25	H26	0.975233

Solvation input


CPCM Dielectric	-0.07331281Eh
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	-686.59071428	Eh
Nuclear Repulsion	603.25462768	Eh
Electronic Energy	-1289.84534196	Eh
One Electron Energy	-2148.10279339	Eh
Two Electron Energy	858.25745143	Eh
Potential Energy	-1368.85498684	Eh
Kinetic Energy	682.26427256	Eh
Virial Ratio	2.00634130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33648	-0.22871	0.10778
y	-0.44593	-0.24616	-0.69209
z	1.50716	-0.00941	1.49774
μ [Debye]			4.20269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59071428	Eh
Dispersion correction	-0.01061976	Eh
Final Single Point Energy	-686.52185555	Eh
CPCM Dielectric	-0.07331281	Eh
Nuclear Repulsion	603.25462768	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