/9H2O/9Agua-solo/water CONF205

Title:	/9H2O/9Agua-solo/water CONF205_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497200
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 CONF205_orca
O	0.304243	-1.790257	-1.718662
H	-0.545403	-1.370903	-1.487441
H	0.975896	-1.176865	-1.362368
H	-2.839940	2.357914	-0.300838
H	-1.641280	-1.261283	0.835199
H	1.641502	-0.001373	0.415815
O	0.005777	2.753181	0.875084
H	0.195954	1.906630	1.320865
O	-2.067769	-0.583637	-0.779638
H	-2.911335	-0.850294	-1.157341
H	0.707078	2.815916	0.195365
H	-2.070973	0.407450	-0.779537
O	-1.216394	-1.620440	1.639662
H	-0.662822	-2.353798	1.297246
O	-2.034270	2.081425	-0.749921
H	-1.303411	2.340148	-0.136427
O	2.091161	-0.052034	-0.460947
H	2.956456	-0.436579	-0.287532
O	0.695055	0.221708	1.832946
H	-0.025234	-0.463074	1.826313
H	1.178406	0.094845	2.655456
O	0.411968	-3.489429	0.416244
H	0.398757	-2.949365	-0.406112
H	-0.119393	-4.263690	0.207244
O	1.939332	2.612344	-1.145396
H	1.343144	2.606263	-1.900858
H	2.089259	1.664440	-0.951486

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	0.976889
O1	H2	0.975305
H4	O15	0.962926
H5	O13	0.978102
H6	O17	0.986647
O7	H8	0.975467
O7	H11	0.978661
O9	H12	0.991092
O9	H10	0.961961
O13	H14	0.980563
O15	H16	0.988669
O17	H18	0.962644
O19	H21	0.962416
O19	H20	0.993875
O22	H23	0.983927
O22	H24	0.962032
O25	H27	0.979082
O25	H26	0.962393

Solvation input


CPCM Dielectric	-0.07251697Eh
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	-686.59245696	Eh
Nuclear Repulsion	600.87694877	Eh
Electronic Energy	-1287.46940573	Eh
One Electron Energy	-2144.00403633	Eh
Two Electron Energy	856.53463060	Eh
Potential Energy	-1368.87565282	Eh
Kinetic Energy	682.28319586	Eh
Virial Ratio	2.00631594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74209	0.12054	-0.62155
y	-0.99828	0.06542	-0.93286
z	0.13719	0.03003	0.16722
μ [Debye]			2.88078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59245696	Eh
Dispersion correction	-0.01027677	Eh
Final Single Point Energy	-686.52295916	Eh
CPCM Dielectric	-0.07251697	Eh
Nuclear Repulsion	600.87694877	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF205_orca
O	0.305588	-1.795220	-1.712801
H	-0.545122	-1.375037	-1.486650
H	0.974303	-1.176351	-1.361422
H	-2.841241	2.353714	-0.298196
H	-1.637989	-1.262246	0.833357
H	1.640696	-0.000360	0.414927
O	0.003377	2.753591	0.873335
H	0.196245	1.907828	1.319918
O	-2.066552	-0.584763	-0.782184
H	-2.912560	-0.850806	-1.154964
H	0.705250	2.817707	0.195001
H	-2.069822	0.406205	-0.779456
O	-1.211941	-1.618931	1.638616
H	-0.662611	-2.355857	1.296791
O	-2.036511	2.079846	-0.748252
H	-1.304943	2.342673	-0.137282
O	2.090524	-0.051754	-0.461545
H	2.957128	-0.432767	-0.286334
O	0.696445	0.223026	1.832008
H	-0.023939	-0.461809	1.824149
H	1.180889	0.094177	2.653550
O	0.410123	-3.498951	0.417097
H	0.405863	-2.952956	-0.401919
H	-0.137258	-4.260567	0.204009
O	1.940591	2.615077	-1.139492
H	1.355236	2.619502	-1.903472
H	2.083964	1.664297	-0.955759

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	0.976548
O1	H2	0.975400
H4	O15	0.961844
H5	O13	0.978357
H6	O17	0.986504
O7	H8	0.975679
O7	H11	0.978199
O9	H12	0.990977
O9	H10	0.962015
O13	H14	0.980647
O15	H16	0.988713
O17	H18	0.962742
O19	H21	0.962403
O19	H20	0.993989
O22	H23	0.984335
O22	H24	0.961817
O25	H27	0.978926
O25	H26	0.962458

Solvation input


CPCM Dielectric	-0.07240340Eh
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	-686.59251808	Eh
Nuclear Repulsion	600.84436919	Eh
Electronic Energy	-1287.43688726	Eh
One Electron Energy	-2143.94062503	Eh
Two Electron Energy	856.50373777	Eh
Potential Energy	-1368.87905326	Eh
Kinetic Energy	682.28653519	Eh
Virial Ratio	2.00631111

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74846	0.11961	-0.62884
y	-0.97095	0.06791	-0.90304
z	0.11877	0.02925	0.14801
μ [Debye]			2.82224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59251808	Eh
Dispersion correction	-0.01027505	Eh
Final Single Point Energy	-686.52300868	Eh
CPCM Dielectric	-0.0724034	Eh
Nuclear Repulsion	600.84436919	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF205_orca
O	0.309910	-1.804211	-1.705311
H	-0.541069	-1.382979	-1.481532
H	0.977227	-1.184201	-1.354082
H	-2.845025	2.344566	-0.291921
H	-1.629556	-1.263001	0.829035
H	1.638225	0.004549	0.411905
O	-0.000367	2.756421	0.869546
H	0.193842	1.911128	1.316895
O	-2.063721	-0.586794	-0.786817
H	-2.913599	-0.852736	-1.150985
H	0.702520	2.820740	0.192345
H	-2.067195	0.404159	-0.782526
O	-1.204291	-1.616447	1.636438
H	-0.656523	-2.355684	1.297222
O	-2.040351	2.078096	-0.745319
H	-1.308283	2.339625	-0.134052
O	2.087726	-0.047020	-0.464833
H	2.956306	-0.423072	-0.287894
O	0.698072	0.226450	1.829818
H	-0.019082	-0.462471	1.820353
H	1.186580	0.095224	2.648586
O	0.403689	-3.517039	0.414522
H	0.400111	-2.962660	-0.399334
H	-0.171572	-4.259042	0.202449
O	1.944979	2.625646	-1.131842
H	1.375079	2.636880	-1.907645
H	2.082014	1.673200	-0.951756

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	0.976261
O1	H2	0.975540
H4	O15	0.961289
H5	O13	0.978608
H6	O17	0.986600
O7	H8	0.975889
O7	H11	0.978156
O9	H12	0.990968
O9	H10	0.962100
O13	H14	0.980606
O15	H16	0.988923
O17	H18	0.962888
O19	H21	0.962414
O19	H20	0.994491
O22	H23	0.984739
O22	H24	0.962532
O25	H27	0.978960
O25	H26	0.962695

Solvation input


CPCM Dielectric	-0.07269482Eh
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	-686.59259583	Eh
Nuclear Repulsion	600.65191913	Eh
Electronic Energy	-1287.24451496	Eh
One Electron Energy	-2143.53522953	Eh
Two Electron Energy	856.29071457	Eh
Potential Energy	-1368.87987614	Eh
Kinetic Energy	682.28728031	Eh
Virial Ratio	2.00631012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75852	0.11854	-0.63998
y	-0.95387	0.07350	-0.88037
z	0.12041	0.02848	0.14889
μ [Debye]			2.79226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59259583	Eh
Dispersion correction	-0.01027286	Eh
Final Single Point Energy	-686.52305219	Eh
CPCM Dielectric	-0.07269482	Eh
Nuclear Repulsion	600.65191913	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF205_orca
O	0.314665	-1.815221	-1.696175
H	-0.536910	-1.392630	-1.477265
H	0.980912	-1.192660	-1.346735
H	-2.849658	2.334438	-0.283988
H	-1.621230	-1.262076	0.825778
H	1.636451	0.011866	0.407988
O	-0.004852	2.759050	0.866110
H	0.192391	1.914885	1.314011
O	-2.059793	-0.590284	-0.790361
H	-2.912528	-0.856903	-1.147294
H	0.699094	2.826151	0.189576
H	-2.065454	0.400692	-0.783303
O	-1.196153	-1.612954	1.634466
H	-0.653334	-2.356948	1.298592
O	-2.045094	2.074352	-0.742156
H	-1.310965	2.341164	-0.135036
O	2.084981	-0.040543	-0.469555
H	2.955356	-0.412032	-0.291724
O	0.701248	0.230569	1.826769
H	-0.015543	-0.459465	1.817133
H	1.192997	0.096945	2.643202
O	0.389310	-3.537156	0.412847
H	0.397883	-2.977813	-0.398180
H	-0.207683	-4.261454	0.197512
O	1.950898	2.637972	-1.123393
H	1.393087	2.655068	-1.907832
H	2.085473	1.684391	-0.947450

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	0.976512
O1	H2	0.975543
H4	O15	0.961710
H5	O13	0.978663
H6	O17	0.986918
O7	H8	0.975774
O7	H11	0.978642
O9	H12	0.991017
O9	H10	0.962104
O13	H14	0.980301
O15	H16	0.989307
O17	H18	0.962902
O19	H21	0.962411
O19	H20	0.995002
O22	H23	0.985243
O22	H24	0.963004
O25	H27	0.978970
O25	H26	0.962699

Solvation input


CPCM Dielectric	-0.07272671Eh
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	-686.59267338	Eh
Nuclear Repulsion	600.42077586	Eh
Electronic Energy	-1287.01344923	Eh
One Electron Energy	-2143.07258677	Eh
Two Electron Energy	856.05913754	Eh
Potential Energy	-1368.87680717	Eh
Kinetic Energy	682.28413380	Eh
Virial Ratio	2.00631488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75751	0.11831	-0.63920
y	-0.93054	0.07839	-0.85215
z	0.11477	0.02702	0.14178
μ [Debye]			2.73151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59267338	Eh
Dispersion correction	-0.0102661	Eh
Final Single Point Energy	-686.52309022	Eh
CPCM Dielectric	-0.07272671	Eh
Nuclear Repulsion	600.42077586	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF205_orca
O	0.325277	-1.833799	-1.680896
H	-0.528506	-1.410875	-1.471590
H	0.988160	-1.205213	-1.334549
H	-2.857932	2.316236	-0.270893
H	-1.608870	-1.258595	0.821742
H	1.634425	0.025593	0.400806
O	-0.012509	2.765128	0.859204
H	0.189420	1.923408	1.309209
O	-2.052019	-0.597047	-0.795124
H	-2.908532	-0.865980	-1.141100
H	0.695024	2.837800	0.186077
H	-2.061482	0.394051	-0.786354
O	-1.182428	-1.606153	1.631212
H	-0.651446	-2.360485	1.300094
O	-2.053699	2.067480	-0.737233
H	-1.317211	2.337805	-0.133771
O	2.082001	-0.028099	-0.477828
H	2.955059	-0.392470	-0.298630
O	0.707300	0.239376	1.820717
H	-0.005267	-0.456123	1.811304
H	1.205390	0.103771	2.632994
O	0.358953	-3.573274	0.410117
H	0.384883	-3.005608	-0.395653
H	-0.267924	-4.270487	0.189433
O	1.962392	2.659760	-1.107957
H	1.422313	2.689750	-1.904351
H	2.092595	1.703586	-0.942957

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	0.976980
O1	H2	0.975510
H4	O15	0.962363
H5	O13	0.978719
H6	O17	0.987525
O7	H8	0.975588
O7	H11	0.979277
O9	H12	0.991182
O9	H10	0.962101
O13	H14	0.980101
O15	H16	0.989776
O17	H18	0.962865
O19	H21	0.962432
O19	H20	0.995771
O22	H23	0.985993
O22	H24	0.963214
O25	H27	0.979003
O25	H26	0.962719

Solvation input


CPCM Dielectric	-0.07281848Eh
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	-686.59275287	Eh
Nuclear Repulsion	599.94346269	Eh
Electronic Energy	-1286.53621556	Eh
One Electron Energy	-2142.12176933	Eh
Two Electron Energy	855.58555377	Eh
Potential Energy	-1368.87214754	Eh
Kinetic Energy	682.27939467	Eh
Virial Ratio	2.00632198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75781	0.11823	-0.63958
y	-0.89943	0.08614	-0.81329
z	0.10603	0.02424	0.13027
μ [Debye]			2.65063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59275287	Eh
Dispersion correction	-0.01025104	Eh
Final Single Point Energy	-686.52312988	Eh
CPCM Dielectric	-0.07281848	Eh
Nuclear Repulsion	599.94346269	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF205_orca
O	0.324809	-1.830835	-1.684167
H	-0.528127	-1.407572	-1.473072
H	0.989029	-1.204794	-1.336156
H	-2.856438	2.319299	-0.273499
H	-1.612072	-1.257938	0.823988
H	1.635997	0.024891	0.400879
O	-0.010820	2.765009	0.860144
H	0.189558	1.922873	1.309912
O	-2.052676	-0.597371	-0.792790
H	-2.906965	-0.866776	-1.143265
H	0.696755	2.837034	0.187282
H	-2.062451	0.393724	-0.784708
O	-1.185369	-1.606855	1.632695
H	-0.654131	-2.360437	1.300585
O	-2.052623	2.066800	-0.737910
H	-1.316495	2.337860	-0.134563
O	2.083674	-0.028446	-0.477656
H	2.955845	-0.395119	-0.299371
O	0.707474	0.238550	1.820361
H	-0.006079	-0.455578	1.811783
H	1.203788	0.104632	2.633923
O	0.356798	-3.567717	0.410802
H	0.380780	-3.003544	-0.396683
H	-0.255510	-4.274122	0.189844
O	1.962339	2.658165	-1.110839
H	1.414207	2.684903	-1.900589
H	2.094092	1.702881	-0.942967

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	0.976846
O1	H2	0.975301
H4	O15	0.962056
H5	O13	0.978686
H6	O17	0.987463
O7	H8	0.975518
O7	H11	0.979078
O9	H12	0.991176
O9	H10	0.961884
O13	H14	0.979998
O15	H16	0.989639
O17	H18	0.962765
O19	H21	0.962364
O19	H20	0.995513
O22	H23	0.985342
O22	H24	0.960600
O25	H27	0.978830
O25	H26	0.961701

Solvation input


CPCM Dielectric	-0.07269467Eh
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	-686.59272040	Eh
Nuclear Repulsion	599.98356071	Eh
Electronic Energy	-1286.57628112	Eh
One Electron Energy	-2142.20016946	Eh
Two Electron Energy	855.62388834	Eh
Potential Energy	-1368.88338455	Eh
Kinetic Energy	682.29066415	Eh
Virial Ratio	2.00630531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75364	0.11801	-0.63563
y	-0.90926	0.08388	-0.82538
z	0.10990	0.02394	0.13384
μ [Debye]			2.66972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5927204	Eh
Dispersion correction	-0.01025036	Eh
Final Single Point Energy	-686.52313235	Eh
CPCM Dielectric	-0.07269467	Eh
Nuclear Repulsion	599.98356071	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF205_orca
O	0.324809	-1.830835	-1.684167
H	-0.528127	-1.407572	-1.473072
H	0.989029	-1.204794	-1.336156
H	-2.856438	2.319299	-0.273499
H	-1.612072	-1.257938	0.823988
H	1.635997	0.024891	0.400879
O	-0.010820	2.765009	0.860144
H	0.189558	1.922873	1.309912
O	-2.052676	-0.597371	-0.792790
H	-2.906965	-0.866776	-1.143265
H	0.696755	2.837034	0.187282
H	-2.062451	0.393724	-0.784708
O	-1.185369	-1.606855	1.632695
H	-0.654131	-2.360437	1.300585
O	-2.052623	2.066800	-0.737910
H	-1.316495	2.337860	-0.134563
O	2.083674	-0.028446	-0.477656
H	2.955845	-0.395119	-0.299371
O	0.707474	0.238550	1.820361
H	-0.006079	-0.455578	1.811783
H	1.203788	0.104632	2.633923
O	0.356798	-3.567717	0.410802
H	0.380780	-3.003544	-0.396683
H	-0.255510	-4.274122	0.189844
O	1.962339	2.658165	-1.110839
H	1.414207	2.684903	-1.900589
H	2.094092	1.702881	-0.942967

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	0.976846
O1	H2	0.975301
H4	O15	0.962056
H5	O13	0.978686
H6	O17	0.987463
O7	H8	0.975518
O7	H11	0.979078
O9	H12	0.991176
O9	H10	0.961884
O13	H14	0.979998
O15	H16	0.989639
O17	H18	0.962765
O19	H21	0.962364
O19	H20	0.995513
O22	H23	0.985342
O22	H24	0.960600
O25	H27	0.978830
O25	H26	0.961701

Solvation input


CPCM Dielectric	-0.07269575Eh
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	-686.59268029	Eh
Nuclear Repulsion	599.98356071	Eh
Electronic Energy	-1286.57624100	Eh
One Electron Energy	-2142.19812649	Eh
Two Electron Energy	855.62188549	Eh
Potential Energy	-1368.88062885	Eh
Kinetic Energy	682.28794856	Eh
Virial Ratio	2.00630926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75364	0.11792	-0.63572
y	-0.90926	0.08357	-0.82569
z	0.10990	0.02391	0.13381
μ [Debye]			2.67048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59268029	Eh
Dispersion correction	-0.01025036	Eh
Final Single Point Energy	-686.52309223	Eh
CPCM Dielectric	-0.07269575	Eh
Nuclear Repulsion	599.98356071	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