/9H2O/9Agua-solo/water CONF82

Title:	/9H2O/9Agua-solo/water CONF82_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497293
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 CONF82_orca
O	2.255972	-0.655600	0.035682
H	2.033392	0.284346	-0.184097
H	3.216222	-0.702051	0.073919
H	-3.057095	0.973489	-0.751429
H	-1.813666	-0.980322	-0.357315
H	-0.081957	-1.998793	-1.472898
O	1.489278	1.813009	-0.671187
H	0.989480	1.519588	-1.462055
O	-0.695800	2.110700	1.048095
H	-1.023853	2.966068	1.343134
H	0.789417	2.012587	-0.021413
H	-0.562243	1.565240	1.867550
O	-1.477031	-1.889157	-0.189249
H	-2.247220	-2.465466	-0.187046
O	-2.138158	0.686877	-0.719598
H	-1.697059	1.252223	-0.042319
O	0.717656	-1.841672	-2.005046
H	1.360486	-1.511954	-1.350204
O	-0.088788	0.751160	-2.710603
H	-0.890854	0.804214	-2.163385
H	0.216683	-0.168589	-2.572138
O	0.403262	-1.677236	1.851443
H	-0.321815	-1.816180	1.211604
H	1.135699	-1.343210	1.299404
O	-0.298865	0.554861	3.159474
H	0.519042	0.874123	3.557222
H	-0.043118	-0.289858	2.710034

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	0.962133
O1	H2	0.990628
H4	O15	0.963122
H5	O13	0.983641
H6	O17	0.973267
O7	H8	0.980493
O7	H11	0.975624
O9	H12	0.993414
O9	H10	0.962456
O13	H14	0.961940
O15	H16	0.986353
O17	H18	0.975070
O19	H20	0.972405
O19	H21	0.978991
O22	H24	0.976107
O22	H23	0.976952
O25	H27	0.990431
O25	H26	0.963900

Solvation input


CPCM Dielectric	-0.07307295Eh
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	-686.59800561	Eh
Nuclear Repulsion	616.05589356	Eh
Electronic Energy	-1302.65389917	Eh
One Electron Energy	-2174.37445257	Eh
Two Electron Energy	871.72055340	Eh
Potential Energy	-1368.85303941	Eh
Kinetic Energy	682.25503380	Eh
Virial Ratio	2.00636561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50950	-0.36014	-1.86964
y	1.05674	0.13484	1.19158
z	1.58194	0.34690	1.92884
μ [Debye]			7.46952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59800561	Eh
Dispersion correction	-0.01078605	Eh
Final Single Point Energy	-686.52520871	Eh
CPCM Dielectric	-0.07307295	Eh
Nuclear Repulsion	616.05589356	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF82_orca
O	2.255386	-0.655551	0.035074
H	2.032937	0.284578	-0.183656
H	3.215454	-0.701876	0.074575
H	-3.056618	0.971597	-0.747838
H	-1.813175	-0.979679	-0.356365
H	-0.081251	-1.999315	-1.472982
O	1.489234	1.812767	-0.671542
H	0.990170	1.519939	-1.462836
O	-0.696356	2.109822	1.047795
H	-1.025585	2.965311	1.340643
H	0.788741	2.010124	-0.021558
H	-0.558495	1.567762	1.868654
O	-1.477060	-1.888672	-0.190929
H	-2.248330	-2.463379	-0.186167
O	-2.137962	0.686356	-0.720550
H	-1.695857	1.247799	-0.041350
O	0.717034	-1.839749	-2.005834
H	1.360331	-1.512133	-1.350424
O	-0.088047	0.751912	-2.710561
H	-0.890396	0.803890	-2.164120
H	0.217700	-0.167351	-2.572092
O	0.402532	-1.675861	1.851697
H	-0.321488	-1.816356	1.211347
H	1.135118	-1.342658	1.299203
O	-0.298169	0.556731	3.159229
H	0.519335	0.871615	3.558066
H	-0.046123	-0.289229	2.710148

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	0.961996
O1	H2	0.990540
H4	O15	0.962308
H5	O13	0.983164
H6	O17	0.972960
O7	H8	0.980285
O7	H11	0.975766
O9	H12	0.993300
O9	H10	0.962296
O13	H14	0.961857
O15	H16	0.985894
O17	H18	0.975052
O19	H20	0.972144
O19	H21	0.978621
O22	H24	0.976195
O22	H23	0.976725
O25	H27	0.990378
O25	H26	0.962567

Solvation input


CPCM Dielectric	-0.07297644Eh
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	-686.59807067	Eh
Nuclear Repulsion	616.16444687	Eh
Electronic Energy	-1302.76251753	Eh
One Electron Energy	-2174.58703835	Eh
Two Electron Energy	871.82452081	Eh
Potential Energy	-1368.86581045	Eh
Kinetic Energy	682.26773979	Eh
Virial Ratio	2.00634697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50717	-0.35911	-1.86627
y	1.04472	0.13418	1.17891
z	1.59355	0.34736	1.94091
μ [Debye]			7.47130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59807067	Eh
Dispersion correction	-0.01078945	Eh
Final Single Point Energy	-686.52526268	Eh
CPCM Dielectric	-0.07297644	Eh
Nuclear Repulsion	616.16444687	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF82_orca
O	2.254368	-0.655622	0.035427
H	2.033009	0.284261	-0.185281
H	3.214284	-0.702801	0.075643
H	-3.056401	0.968457	-0.743025
H	-1.812472	-0.980266	-0.358899
H	-0.081740	-1.996771	-1.474494
O	1.489341	1.812119	-0.671786
H	0.990471	1.520108	-1.463397
O	-0.694970	2.107968	1.048245
H	-1.025940	2.963528	1.338656
H	0.788517	2.008691	-0.021767
H	-0.562884	1.565645	1.869838
O	-1.477330	-1.888898	-0.191232
H	-2.249668	-2.462069	-0.185468
O	-2.137541	0.685024	-0.719992
H	-1.693188	1.247690	-0.043828
O	0.717223	-1.839330	-2.006643
H	1.359521	-1.510277	-1.350972
O	-0.086723	0.752149	-2.711173
H	-0.888934	0.804851	-2.164912
H	0.218089	-0.167176	-2.572018
O	0.401685	-1.675327	1.852360
H	-0.322612	-1.814430	1.212374
H	1.133558	-1.341345	1.299253
O	-0.296678	0.557285	3.160140
H	0.519279	0.873087	3.559541
H	-0.043226	-0.288169	2.711153

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	0.961916
O1	H2	0.990501
H4	O15	0.961857
H5	O13	0.982876
H6	O17	0.972786
O7	H8	0.980199
O7	H11	0.975869
O9	H12	0.993265
O9	H10	0.962218
O13	H14	0.961803
O15	H16	0.985515
O17	H18	0.975052
O19	H20	0.971968
O19	H21	0.978485
O22	H24	0.976273
O22	H23	0.976493
O25	H27	0.990262
O25	H26	0.961789

Solvation input


CPCM Dielectric	-0.07302168Eh
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	-686.59812010	Eh
Nuclear Repulsion	616.23810129	Eh
Electronic Energy	-1302.83622140	Eh
One Electron Energy	-2174.72206998	Eh
Two Electron Energy	871.88584859	Eh
Potential Energy	-1368.87098376	Eh
Kinetic Energy	682.27286365	Eh
Virial Ratio	2.00633948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51414	-0.35863	-1.87277
y	1.05067	0.13449	1.18516
z	1.59123	0.34711	1.93833
μ [Debye]			7.48386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5981201	Eh
Dispersion correction	-0.01079265	Eh
Final Single Point Energy	-686.52530406	Eh
CPCM Dielectric	-0.07302168	Eh
Nuclear Repulsion	616.23810129	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF82_orca
O	2.253972	-0.655988	0.035373
H	2.031946	0.284130	-0.183994
H	3.213963	-0.702651	0.075423
H	-3.056429	0.968366	-0.744559
H	-1.812719	-0.980416	-0.358042
H	-0.081598	-1.997366	-1.474812
O	1.489304	1.811979	-0.671572
H	0.990838	1.519491	-1.463359
O	-0.695572	2.107573	1.047869
H	-1.025964	2.963263	1.338649
H	0.788083	2.009552	-0.022318
H	-0.558565	1.566534	1.869628
O	-1.477418	-1.889395	-0.191451
H	-2.249739	-2.462647	-0.186374
O	-2.137462	0.684547	-0.719840
H	-1.694554	1.245901	-0.041500
O	0.717002	-1.838271	-2.007199
H	1.359676	-1.510513	-1.351206
O	-0.086455	0.752823	-2.711720
H	-0.888780	0.805176	-2.165535
H	0.218553	-0.166642	-2.572882
O	0.401203	-1.674499	1.852793
H	-0.322692	-1.814819	1.212510
H	1.133331	-1.341073	1.299686
O	-0.296664	0.558031	3.160693
H	0.520192	0.872973	3.560076
H	-0.044416	-0.287683	2.711431

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	0.961959
O1	H2	0.990575
H4	O15	0.962115
H5	O13	0.983068
H6	O17	0.972887
O7	H8	0.980278
O7	H11	0.975847
O9	H12	0.993369
O9	H10	0.962246
O13	H14	0.961833
O15	H16	0.985612
O17	H18	0.975081
O19	H20	0.972000
O19	H21	0.978633
O22	H24	0.976274
O22	H23	0.976563
O25	H27	0.990302
O25	H26	0.962262

Solvation input


CPCM Dielectric	-0.07298335Eh
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	-686.59799887	Eh
Nuclear Repulsion	616.22421468	Eh
Electronic Energy	-1302.82221355	Eh
One Electron Energy	-2174.69751482	Eh
Two Electron Energy	871.87530127	Eh
Potential Energy	-1368.86497370	Eh
Kinetic Energy	682.26697483	Eh
Virial Ratio	2.00634799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51048	-0.35752	-1.86800
y	1.04709	0.13457	1.18166
z	1.59225	0.34740	1.93965
μ [Debye]			7.47478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59799887	Eh
Dispersion correction	-0.01079197	Eh
Final Single Point Energy	-686.52518101	Eh
CPCM Dielectric	-0.07298335	Eh
Nuclear Repulsion	616.22421468	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF82_orca
O	2.252761	-0.656080	0.035344
H	2.031688	0.284215	-0.184571
H	3.212693	-0.703457	0.076723
H	-3.057378	0.965398	-0.740327
H	-1.811841	-0.980265	-0.357869
H	-0.081461	-1.997813	-1.476215
O	1.489547	1.812129	-0.671712
H	0.990829	1.520565	-1.463760
O	-0.694813	2.106240	1.047566
H	-1.026334	2.962169	1.336425
H	0.788557	2.007513	-0.021505
H	-0.557581	1.566795	1.870463
O	-1.477375	-1.890076	-0.192867
H	-2.250747	-2.461981	-0.185665
O	-2.137419	0.683793	-0.720618
H	-1.693234	1.243428	-0.041481
O	0.716910	-1.836578	-2.008387
H	1.359543	-1.510270	-1.351560
O	-0.085276	0.754008	-2.712705
H	-0.888512	0.805932	-2.167863
H	0.219631	-0.165601	-2.573838
O	0.400178	-1.673015	1.853400
H	-0.323499	-1.814407	1.213008
H	1.132415	-1.340213	1.300013
O	-0.296015	0.559741	3.161920
H	0.521802	0.872956	3.561274
H	-0.046054	-0.286761	2.712690

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	0.961991
O1	H2	0.990652
H4	O15	0.962296
H5	O13	0.983285
H6	O17	0.972934
O7	H8	0.980341
O7	H11	0.975874
O9	H12	0.993475
O9	H10	0.962268
O13	H14	0.961890
O15	H16	0.985758
O17	H18	0.975129
O19	H20	0.971976
O19	H21	0.978741
O22	H24	0.976302
O22	H23	0.976628
O25	H27	0.990381
O25	H26	0.962503

Solvation input


CPCM Dielectric	-0.07296521Eh
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	-686.59808484	Eh
Nuclear Repulsion	616.22743126	Eh
Electronic Energy	-1302.82551611	Eh
One Electron Energy	-2174.70820446	Eh
Two Electron Energy	871.88268836	Eh
Potential Energy	-1368.86479323	Eh
Kinetic Energy	682.26670839	Eh
Virial Ratio	2.00634851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51197	-0.35682	-1.86878
y	1.03868	0.13381	1.17249
z	1.59984	0.34808	1.94792
μ [Debye]			7.48061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59808484	Eh
Dispersion correction	-0.01079233	Eh
Final Single Point Energy	-686.52525737	Eh
CPCM Dielectric	-0.07296521	Eh
Nuclear Repulsion	616.22743126	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF82_orca
O	2.252391	-0.656351	0.035328
H	2.030876	0.284079	-0.183599
H	3.212340	-0.703409	0.076301
H	-3.057054	0.965606	-0.740879
H	-1.812307	-0.980816	-0.358841
H	-0.081829	-1.996597	-1.476384
O	1.489629	1.811805	-0.671706
H	0.991550	1.519903	-1.464036
O	-0.694491	2.105797	1.047585
H	-1.025857	2.961716	1.336587
H	0.788099	2.008371	-0.022422
H	-0.557518	1.566177	1.870415
O	-1.477446	-1.890169	-0.192185
H	-2.250301	-2.462753	-0.186145
O	-2.137541	0.682978	-0.719800
H	-1.693220	1.243533	-0.041501
O	0.716788	-1.836949	-2.008607
H	1.359374	-1.509358	-1.352367
O	-0.085202	0.753970	-2.713189
H	-0.887814	0.806453	-2.167555
H	0.219625	-0.165648	-2.574124
O	0.400124	-1.673200	1.853591
H	-0.324113	-1.813590	1.213634
H	1.132146	-1.340201	1.300030
O	-0.295984	0.559516	3.162124
H	0.520775	0.874062	3.562394
H	-0.044028	-0.286561	2.713260

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	0.961975
O1	H2	0.990660
H4	O15	0.962199
H5	O13	0.983275
H6	O17	0.972902
O7	H8	0.980345
O7	H11	0.975885
O9	H12	0.993479
O9	H10	0.962249
O13	H14	0.961870
O15	H16	0.985765
O17	H18	0.975133
O19	H20	0.971935
O19	H21	0.978752
O22	H24	0.976306
O22	H23	0.976613
O25	H27	0.990357
O25	H26	0.962419

Solvation input


CPCM Dielectric	-0.07298812Eh
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	-686.59808487	Eh
Nuclear Repulsion	616.22882334	Eh
Electronic Energy	-1302.82690821	Eh
One Electron Energy	-2174.70888251	Eh
Two Electron Energy	871.88197430	Eh
Potential Energy	-1368.86530152	Eh
Kinetic Energy	682.26721665	Eh
Virial Ratio	2.00634776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51139	-0.35640	-1.86779
y	1.04559	0.13483	1.18042
z	1.59687	0.34754	1.94441
μ [Debye]			7.48117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59808487	Eh
Dispersion correction	-0.0107925	Eh
Final Single Point Energy	-686.52526198	Eh
CPCM Dielectric	-0.07298812	Eh
Nuclear Repulsion	616.22882334	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF82_orca
O	2.252391	-0.656351	0.035328
H	2.030876	0.284079	-0.183599
H	3.212340	-0.703409	0.076301
H	-3.057054	0.965606	-0.740879
H	-1.812307	-0.980816	-0.358841
H	-0.081829	-1.996597	-1.476384
O	1.489629	1.811805	-0.671706
H	0.991550	1.519903	-1.464036
O	-0.694491	2.105797	1.047585
H	-1.025857	2.961716	1.336587
H	0.788099	2.008371	-0.022422
H	-0.557518	1.566177	1.870415
O	-1.477446	-1.890169	-0.192185
H	-2.250301	-2.462753	-0.186145
O	-2.137541	0.682978	-0.719800
H	-1.693220	1.243533	-0.041501
O	0.716788	-1.836949	-2.008607
H	1.359374	-1.509358	-1.352367
O	-0.085202	0.753970	-2.713189
H	-0.887814	0.806453	-2.167555
H	0.219625	-0.165648	-2.574124
O	0.400124	-1.673200	1.853591
H	-0.324113	-1.813590	1.213634
H	1.132146	-1.340201	1.300030
O	-0.295984	0.559516	3.162124
H	0.520775	0.874062	3.562394
H	-0.044028	-0.286561	2.713260

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	0.961975
O1	H2	0.990660
H4	O15	0.962199
H5	O13	0.983275
H6	O17	0.972902
O7	H8	0.980345
O7	H11	0.975885
O9	H12	0.993479
O9	H10	0.962249
O13	H14	0.961870
O15	H16	0.985765
O17	H18	0.975133
O19	H20	0.971935
O19	H21	0.978752
O22	H24	0.976306
O22	H23	0.976613
O25	H27	0.990357
O25	H26	0.962419

Solvation input


CPCM Dielectric	-0.07298066Eh
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	-686.59809195	Eh
Nuclear Repulsion	616.22882334	Eh
Electronic Energy	-1302.82691529	Eh
One Electron Energy	-2174.70890642	Eh
Two Electron Energy	871.88199113	Eh
Potential Energy	-1368.86540196	Eh
Kinetic Energy	682.26731002	Eh
Virial Ratio	2.00634763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51139	-0.35623	-1.86762
y	1.04559	0.13491	1.18051
z	1.59687	0.34750	1.94437
μ [Debye]			7.48092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59809195	Eh
Dispersion correction	-0.0107925	Eh
Final Single Point Energy	-686.52526906	Eh
CPCM Dielectric	-0.07298066	Eh
Nuclear Repulsion	616.22882334	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