/9H2O/9Agua-solo/water CONF51

Title:	/9H2O/9Agua-solo/water CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497242
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 CONF51_orca
O	1.752340	1.176039	-1.728116
H	0.822746	1.091923	-2.003874
H	2.031702	0.258398	-1.568557
H	-1.569192	-1.042357	1.621185
H	-0.812240	-1.863197	-0.174029
H	-1.585124	0.694440	-2.850087
O	1.666993	-0.792018	1.757213
H	1.942184	-1.147290	0.893776
O	-1.533435	2.123672	0.256688
H	-0.612819	2.125373	0.577306
H	1.523233	0.155284	1.575691
H	-1.472254	1.655694	-0.599043
O	-0.620019	-1.837403	-1.152622
H	-1.049065	-2.610111	-1.534455
O	-0.938575	-1.780079	1.466697
H	-0.051807	-1.416094	1.665064
O	-1.029915	0.681475	-2.064711
H	-0.969887	-0.260029	-1.788308
O	2.094992	-1.543537	-0.954260
H	2.597585	-2.296475	-1.279535
H	1.151580	-1.764164	-1.105714
O	-2.705801	0.267229	1.817756
H	-2.576563	0.567949	2.722208
H	-2.293695	0.970031	1.258986
O	1.200038	1.826829	0.865081
H	1.460591	1.650815	-0.069485
H	1.748054	2.564307	1.152000

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	0.972403
O1	H2	0.973274
H4	O15	0.982740
H5	O13	0.997626
H6	O17	0.961894
O7	H11	0.975191
O7	H8	0.973382
O9	H10	0.974850
O9	H12	0.977252
O13	H14	0.962785
O15	H16	0.978873
O17	H18	0.983073
O19	H20	0.961935
O19	H21	0.980633
O22	H24	0.987920
O22	H23	0.961857
O25	H26	0.986044
O25	H27	0.962558

Solvation input


CPCM Dielectric	-0.07062319Eh
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	-686.59704821	Eh
Nuclear Repulsion	614.38974362	Eh
Electronic Energy	-1300.98679183	Eh
One Electron Energy	-2171.14541672	Eh
Two Electron Energy	870.15862489	Eh
Potential Energy	-1368.85754752	Eh
Kinetic Energy	682.26049931	Eh
Virial Ratio	2.00635615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42600	0.06937	0.49537
y	-0.75738	-0.06051	-0.81789
z	-1.69329	-0.42495	-2.11824
μ [Debye]			5.90729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59704821	Eh
Dispersion correction	-0.01070131	Eh
Final Single Point Energy	-686.52468019	Eh
CPCM Dielectric	-0.07062319	Eh
Nuclear Repulsion	614.38974362	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF51_orca
O	1.750608	1.175247	-1.723017
H	0.822116	1.090404	-2.003108
H	2.028329	0.256190	-1.567224
H	-1.568107	-1.040598	1.622557
H	-0.810506	-1.864063	-0.173653
H	-1.581418	0.692672	-2.854046
O	1.663027	-0.792981	1.758047
H	1.942910	-1.148367	0.896501
O	-1.533696	2.123307	0.255381
H	-0.611871	2.127412	0.572915
H	1.526059	0.154755	1.574084
H	-1.472062	1.657600	-0.601039
O	-0.619313	-1.835977	-1.152146
H	-1.046655	-2.608312	-1.535725
O	-0.938320	-1.778574	1.463950
H	-0.051870	-1.415492	1.666374
O	-1.031434	0.681161	-2.064791
H	-0.973778	-0.260003	-1.786789
O	2.094864	-1.544363	-0.952098
H	2.598260	-2.292569	-1.287317
H	1.151804	-1.765276	-1.104637
O	-2.703241	0.267700	1.819468
H	-2.570018	0.570169	2.722720
H	-2.294016	0.969347	1.257794
O	1.196479	1.825530	0.866451
H	1.457903	1.650083	-0.068093
H	1.745576	2.561716	1.154292

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	0.972659
O1	H2	0.973523
H4	O15	0.983055
H5	O13	0.997393
H6	O17	0.962049
O7	H11	0.975093
O7	H8	0.973085
O9	H10	0.974990
O9	H12	0.976799
O13	H14	0.962422
O15	H16	0.979080
O17	H18	0.983056
O19	H20	0.962077
O19	H21	0.980527
O22	H24	0.987548
O22	H23	0.961821
O25	H26	0.986152
O25	H27	0.962460

Solvation input


CPCM Dielectric	-0.07048258Eh
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	-686.59715885	Eh
Nuclear Repulsion	614.66971602	Eh
Electronic Energy	-1301.26687487	Eh
One Electron Energy	-2171.72197860	Eh
Two Electron Energy	870.45510373	Eh
Potential Energy	-1368.86374780	Eh
Kinetic Energy	682.26658895	Eh
Virial Ratio	2.00634733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44507	0.07165	0.51672
y	-0.75448	-0.06012	-0.81459
z	-1.71207	-0.42289	-2.13496
μ [Debye]			5.95488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59715885	Eh
Dispersion correction	-0.01070793	Eh
Final Single Point Energy	-686.52470508	Eh
CPCM Dielectric	-0.07048258	Eh
Nuclear Repulsion	614.66971602	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF51_orca
O	1.747569	1.174419	-1.715985
H	0.819029	1.087374	-1.996470
H	2.022694	0.254031	-1.560127
H	-1.565082	-1.038432	1.622632
H	-0.810907	-1.859284	-0.172146
H	-1.579933	0.689904	-2.859167
O	1.663023	-0.794628	1.761481
H	1.940019	-1.149053	0.899045
O	-1.533422	2.126569	0.250186
H	-0.611145	2.126010	0.567551
H	1.517608	0.151113	1.573412
H	-1.472609	1.657420	-0.603895
O	-0.617366	-1.834264	-1.150460
H	-1.043667	-2.606317	-1.534683
O	-0.935384	-1.776594	1.460695
H	-0.049331	-1.411626	1.664184
O	-1.033949	0.680127	-2.066929
H	-0.973696	-0.261518	-1.790849
O	2.095587	-1.543588	-0.953297
H	2.599361	-2.287840	-1.297023
H	1.152637	-1.765833	-1.104264
O	-2.695791	0.270188	1.820805
H	-2.561094	0.572787	2.723766
H	-2.286971	0.971308	1.259075
O	1.190179	1.821722	0.868100
H	1.454138	1.646161	-0.066236
H	1.740107	2.556587	1.157445

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	0.973190
O1	H2	0.973876
H4	O15	0.983680
H5	O13	0.997588
H6	O17	0.962203
O7	H11	0.975162
O7	H8	0.972697
O9	H10	0.975354
O9	H12	0.976347
O13	H14	0.961990
O15	H16	0.979642
O17	H18	0.983131
O19	H20	0.962209
O19	H21	0.980479
O22	H24	0.987038
O22	H23	0.961794
O25	H26	0.986651
O25	H27	0.962376

Solvation input


CPCM Dielectric	-0.07071641Eh
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	-686.59719899	Eh
Nuclear Repulsion	615.07732276	Eh
Electronic Energy	-1301.67452175	Eh
One Electron Energy	-2172.51136149	Eh
Two Electron Energy	870.83683974	Eh
Potential Energy	-1368.86433156	Eh
Kinetic Energy	682.26713257	Eh
Virial Ratio	2.00634659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44137	0.07288	0.51425
y	-0.76170	-0.06188	-0.82359
z	-1.72044	-0.41812	-2.13856
μ [Debye]			5.96980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59719899	Eh
Dispersion correction	-0.01072667	Eh
Final Single Point Energy	-686.52459992	Eh
CPCM Dielectric	-0.07071641	Eh
Nuclear Repulsion	615.07732276	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF51_orca
O	1.744596	1.172804	-1.709251
H	0.816432	1.085667	-1.991497
H	2.018540	0.251640	-1.553557
H	-1.561052	-1.033257	1.619024
H	-0.806934	-1.859824	-0.170336
H	-1.579823	0.685820	-2.863461
O	1.657921	-0.796703	1.763424
H	1.941363	-1.149973	0.902506
O	-1.533525	2.128568	0.246104
H	-0.611099	2.126359	0.564069
H	1.518026	0.150221	1.575700
H	-1.472590	1.660058	-0.608578
O	-0.616469	-1.832933	-1.150061
H	-1.041841	-2.605115	-1.535245
O	-0.935595	-1.775527	1.458490
H	-0.047649	-1.414700	1.662817
O	-1.033941	0.678608	-2.071221
H	-0.975953	-0.262006	-1.790558
O	2.095979	-1.541569	-0.955348
H	2.599564	-2.283952	-1.303053
H	1.152749	-1.763060	-1.107043
O	-2.688689	0.272837	1.824255
H	-2.549344	0.578649	2.725494
H	-2.284679	0.972995	1.257736
O	1.184019	1.816960	0.870560
H	1.448198	1.642041	-0.064479
H	1.733360	2.552171	1.160353

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	0.973565
O1	H2	0.974035
H4	O15	0.983836
H5	O13	0.998429
H6	O17	0.962124
O7	H11	0.975436
O7	H8	0.972789
O9	H10	0.975693
O9	H12	0.976574
O13	H14	0.962067
O15	H16	0.979997
O17	H18	0.983305
O19	H20	0.962096
O19	H21	0.980690
O22	H24	0.987111
O22	H23	0.961857
O25	H26	0.987261
O25	H27	0.962440

Solvation input


CPCM Dielectric	-0.07062070Eh
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	-686.59740536	Eh
Nuclear Repulsion	615.44101856	Eh
Electronic Energy	-1302.03842392	Eh
One Electron Energy	-2173.24102595	Eh
Two Electron Energy	871.20260203	Eh
Potential Energy	-1368.86483600	Eh
Kinetic Energy	682.26743064	Eh
Virial Ratio	2.00634645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45670	0.07485	0.53155
y	-0.75941	-0.06204	-0.82145
z	-1.72632	-0.41456	-2.14088
μ [Debye]			5.98305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59740536	Eh
Dispersion correction	-0.01074034	Eh
Final Single Point Energy	-686.5246573	Eh
CPCM Dielectric	-0.0706207	Eh
Nuclear Repulsion	615.44101856	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF51_orca
O	1.742349	1.171485	-1.706881
H	0.815064	1.085668	-1.992036
H	2.018598	0.250496	-1.554359
H	-1.564280	-1.038421	1.620242
H	-0.807401	-1.858567	-0.171394
H	-1.578202	0.685889	-2.865308
O	1.658750	-0.796503	1.764453
H	1.940704	-1.151775	0.903697
O	-1.533793	2.129344	0.245248
H	-0.610745	2.131289	0.561387
H	1.518592	0.150678	1.577214
H	-1.474047	1.661152	-0.610073
O	-0.616060	-1.833572	-1.151514
H	-1.042121	-2.606479	-1.535211
O	-0.933786	-1.775829	1.457699
H	-0.047715	-1.411304	1.663137
O	-1.034357	0.677254	-2.071760
H	-0.974760	-0.263881	-1.793139
O	2.095411	-1.539562	-0.956615
H	2.600021	-2.281266	-1.303923
H	1.152112	-1.762779	-1.106421
O	-2.684909	0.274339	1.824731
H	-2.547441	0.579104	2.726623
H	-2.279934	0.975262	1.259521
O	1.181656	1.815251	0.872088
H	1.446542	1.639289	-0.062710
H	1.731303	2.550229	1.162145

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	0.973549
O1	H2	0.973928
H4	O15	0.983724
H5	O13	0.998935
H6	O17	0.962060
O7	H11	0.975630
O7	H8	0.972943
O9	H10	0.975687
O9	H12	0.976907
O13	H14	0.962360
O15	H16	0.979901
O17	H18	0.983319
O19	H20	0.961966
O19	H21	0.980857
O22	H24	0.987299
O22	H23	0.961867
O25	H26	0.987408
O25	H27	0.962516

Solvation input


CPCM Dielectric	-0.07045831Eh
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	-686.59754230	Eh
Nuclear Repulsion	615.54681201	Eh
Electronic Energy	-1302.14435431	Eh
One Electron Energy	-2173.46929722	Eh
Two Electron Energy	871.32494291	Eh
Potential Energy	-1368.86217267	Eh
Kinetic Energy	682.26463037	Eh
Virial Ratio	2.00635078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45428	0.07556	0.52983
y	-0.75731	-0.06300	-0.82031
z	-1.72757	-0.41296	-2.14053
μ [Debye]			5.98025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5975423	Eh
Dispersion correction	-0.01074113	Eh
Final Single Point Energy	-686.52475217	Eh
CPCM Dielectric	-0.07045831	Eh
Nuclear Repulsion	615.54681201	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF51_orca
O	1.738901	1.169047	-1.702366
H	0.812550	1.085119	-1.990973
H	2.016126	0.248034	-1.550851
H	-1.561633	-1.036527	1.620593
H	-0.808506	-1.857284	-0.172386
H	-1.573535	0.683650	-2.871041
O	1.659415	-0.796573	1.767493
H	1.942006	-1.153223	0.907662
O	-1.534384	2.132627	0.241933
H	-0.611739	2.131321	0.559448
H	1.511211	0.149318	1.578752
H	-1.477017	1.661578	-0.611995
O	-0.615113	-1.833795	-1.152567
H	-1.040512	-2.607690	-1.535322
O	-0.933082	-1.774990	1.455217
H	-0.045519	-1.415404	1.663697
O	-1.036020	0.675498	-2.073092
H	-0.974583	-0.265773	-1.795069
O	2.094743	-1.537996	-0.955257
H	2.601180	-2.273057	-1.314885
H	1.151503	-1.762434	-1.104521
O	-2.678822	0.278417	1.827079
H	-2.536173	0.584182	2.727894
H	-2.277927	0.979110	1.258086
O	1.177087	1.812170	0.873990
H	1.443960	1.635486	-0.060429
H	1.727399	2.546006	1.165745

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	0.973692
O1	H2	0.973891
H4	O15	0.983744
H5	O13	0.999353
H6	O17	0.962139
O7	H11	0.975857
O7	H8	0.972814
O9	H10	0.975752
O9	H12	0.976919
O13	H14	0.962486
O15	H16	0.980068
O17	H18	0.983393
O19	H20	0.962354
O19	H21	0.980996
O22	H24	0.987644
O22	H23	0.961930
O25	H26	0.987713
O25	H27	0.962538

Solvation input


CPCM Dielectric	-0.07040414Eh
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	-686.59763591	Eh
Nuclear Repulsion	615.75856572	Eh
Electronic Energy	-1302.35620163	Eh
One Electron Energy	-2173.89633667	Eh
Two Electron Energy	871.54013503	Eh
Potential Energy	-1368.85913662	Eh
Kinetic Energy	682.26150071	Eh
Virial Ratio	2.00635553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46058	0.07582	0.53640
y	-0.76277	-0.06447	-0.82725
z	-1.74001	-0.41181	-2.15182
μ [Debye]			6.01628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59763591	Eh
Dispersion correction	-0.0107486	Eh
Final Single Point Energy	-686.52476676	Eh
CPCM Dielectric	-0.07040414	Eh
Nuclear Repulsion	615.75856572	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF51_orca
O	1.738901	1.169047	-1.702366
H	0.812550	1.085119	-1.990973
H	2.016126	0.248034	-1.550851
H	-1.561633	-1.036527	1.620593
H	-0.808506	-1.857284	-0.172386
H	-1.573535	0.683650	-2.871041
O	1.659415	-0.796573	1.767493
H	1.942006	-1.153223	0.907662
O	-1.534384	2.132627	0.241933
H	-0.611739	2.131321	0.559448
H	1.511211	0.149318	1.578752
H	-1.477017	1.661578	-0.611995
O	-0.615113	-1.833795	-1.152567
H	-1.040512	-2.607690	-1.535322
O	-0.933082	-1.774990	1.455217
H	-0.045519	-1.415404	1.663697
O	-1.036020	0.675498	-2.073092
H	-0.974583	-0.265773	-1.795069
O	2.094743	-1.537996	-0.955257
H	2.601180	-2.273057	-1.314885
H	1.151503	-1.762434	-1.104521
O	-2.678822	0.278417	1.827079
H	-2.536173	0.584182	2.727894
H	-2.277927	0.979110	1.258086
O	1.177087	1.812170	0.873990
H	1.443960	1.635486	-0.060429
H	1.727399	2.546006	1.165745

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	0.973692
O1	H2	0.973891
H4	O15	0.983744
H5	O13	0.999353
H6	O17	0.962139
O7	H11	0.975857
O7	H8	0.972814
O9	H10	0.975752
O9	H12	0.976919
O13	H14	0.962486
O15	H16	0.980068
O17	H18	0.983393
O19	H20	0.962354
O19	H21	0.980996
O22	H24	0.987644
O22	H23	0.961930
O25	H26	0.987713
O25	H27	0.962538

Solvation input


CPCM Dielectric	-0.07040422Eh
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	-686.59764226	Eh
Nuclear Repulsion	615.75856572	Eh
Electronic Energy	-1302.35620798	Eh
One Electron Energy	-2173.89675331	Eh
Two Electron Energy	871.54054533	Eh
Potential Energy	-1368.85961309	Eh
Kinetic Energy	682.26197083	Eh
Virial Ratio	2.00635485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46058	0.07581	0.53639
y	-0.76277	-0.06455	-0.82733
z	-1.74001	-0.41164	-2.15165
μ [Debye]			6.01595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59764226	Eh
Dispersion correction	-0.0107486	Eh
Final Single Point Energy	-686.5247731	Eh
CPCM Dielectric	-0.07040422	Eh
Nuclear Repulsion	615.75856572	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