/9H2O/9Agua-solo/basicity/water CONF22

Title:	/9H2O/9Agua-solo/basicity/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497412
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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]

28
/9H2O/9Agua-solo/basicity/water CONF22_orca
O	-2.309517	-1.233297	-0.649910
H	-2.521767	-0.332254	-0.310207
H	-3.151764	-1.686887	-0.760156
H	2.054476	1.108236	0.611050
H	1.991728	-2.661585	-0.878117
H	-0.597561	-2.674718	1.668296
O	-2.572650	1.285167	0.327255
H	-2.075550	1.138066	1.143388
O	1.253954	1.748043	0.776589
H	0.621035	1.286503	1.435601
H	-1.922991	1.691305	-0.265990
H	0.722986	1.845582	-0.102194
O	1.627851	-1.794312	-0.671918
H	0.943603	-1.945053	0.016872
O	3.142346	0.135770	0.395070
H	3.729757	0.468092	-0.295868
O	-0.407251	-1.891644	1.140194
H	-1.170293	-1.780393	0.525542
O	-0.407338	0.547950	2.290124
H	-0.166586	0.526155	3.223213
H	-0.396792	-0.388257	1.978962
O	-0.217816	-0.486800	-2.392612
H	0.496535	-0.958619	-1.928311
H	-1.027009	-0.814335	-1.960674
O	-0.179961	1.918712	-1.291844
H	0.085037	2.585652	-1.935062
H	-0.160987	1.040369	-1.763571
H	2.680050	-0.638685	-0.009551

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962953
O1	H2	0.986066
H4	O9	1.038071
H5	O13	0.962854
H6	O17	0.963491
O7	H8	0.966861
O7	H11	0.968991
O9	H10	1.023671
O9	H12	1.031359
O13	H14	0.982522
O15	H16	0.965860
O15	H28	0.988543
O17	H18	0.986107
O19	H20	0.963894
O19	H21	0.986619
O22	H24	0.973983
O22	H23	0.973902
O25	H26	0.963723
O25	H27	0.997182

Solvation input


CPCM Dielectric	-0.13754723Eh
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	-687.05450953	Eh
Nuclear Repulsion	639.55354099	Eh
Electronic Energy	-1326.60805052	Eh
One Electron Energy	-2206.41267394	Eh
Two Electron Energy	879.80462343	Eh
Potential Energy	-1369.64298183	Eh
Kinetic Energy	682.58847230	Eh
Virial Ratio	2.00654280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23369	0.61570	0.84939
y	-2.21323	0.37327	-1.83997
z	0.45984	0.47770	0.93755
μ [Debye]			5.67563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05450953	Eh
Dispersion correction	-0.01151478	Eh
Final Single Point Energy	-686.98081092	Eh
CPCM Dielectric	-0.13754723	Eh
Nuclear Repulsion	639.55354099	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF22_orca
O	-2.312565	-1.235386	-0.649457
H	-2.522968	-0.334160	-0.309204
H	-3.154899	-1.688735	-0.755584
H	2.054508	1.107624	0.613904
H	1.993865	-2.661425	-0.876503
H	-0.596360	-2.672905	1.662210
O	-2.570400	1.284427	0.322810
H	-2.077232	1.149993	1.143995
O	1.253532	1.746624	0.780258
H	0.620998	1.284458	1.439214
H	-1.919324	1.691653	-0.268414
H	0.723515	1.844699	-0.098712
O	1.629253	-1.793777	-0.673220
H	0.943659	-1.943148	0.014679
O	3.144369	0.137341	0.392512
H	3.723645	0.475957	-0.299861
O	-0.407892	-1.888477	1.135965
H	-1.172339	-1.777094	0.522824
O	-0.407425	0.546291	2.293582
H	-0.167390	0.521538	3.226488
H	-0.398638	-0.389138	1.979547
O	-0.218735	-0.489328	-2.392094
H	0.495937	-0.960890	-1.926932
H	-1.027553	-0.815552	-1.958003
O	-0.176628	1.916171	-1.292173
H	0.089856	2.580917	-1.936859
H	-0.159071	1.036378	-1.761931
H	2.679802	-0.635277	-0.012891

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962453
O1	H2	0.986027
H4	O9	1.038055
H5	O13	0.962849
H6	O17	0.963214
O7	H8	0.967281
O7	H11	0.969164
O9	H10	1.023679
O9	H12	1.031080
O13	H14	0.982627
O15	H16	0.964159
O15	H28	0.988490
O17	H18	0.986269
O19	H20	0.963609
O19	H21	0.986774
O22	H24	0.974189
O22	H23	0.974424
O25	H26	0.963598
O25	H27	0.997505

Solvation input


CPCM Dielectric	-0.13755752Eh
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	-687.05452491	Eh
Nuclear Repulsion	639.59446364	Eh
Electronic Energy	-1326.64898855	Eh
One Electron Energy	-2206.48576524	Eh
Two Electron Energy	879.83677669	Eh
Potential Energy	-1369.64617809	Eh
Kinetic Energy	682.59165318	Eh
Virial Ratio	2.00653813

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22367	0.61277	0.83644
y	-2.19854	0.37301	-1.82553
z	0.47209	0.47766	0.94974
μ [Debye]			5.64612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05452491	Eh
Dispersion correction	-0.01151756	Eh
Final Single Point Energy	-686.98083361	Eh
CPCM Dielectric	-0.13755752	Eh
Nuclear Repulsion	639.59446364	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF22_orca
O	-2.320799	-1.235149	-0.644637
H	-2.528579	-0.331587	-0.308325
H	-3.163076	-1.689323	-0.744127
H	2.053603	1.108564	0.622582
H	1.997801	-2.658514	-0.875238
H	-0.595419	-2.667942	1.648806
O	-2.567860	1.291132	0.315280
H	-2.075772	1.158655	1.137407
O	1.250776	1.744571	0.789417
H	0.619086	1.281370	1.448764
H	-1.911441	1.689657	-0.276646
H	0.724095	1.839979	-0.090784
O	1.632205	-1.790385	-0.675579
H	0.945304	-1.937923	0.011791
O	3.147239	0.143233	0.385895
H	3.713767	0.492300	-0.309906
O	-0.409132	-1.880761	1.126410
H	-1.173864	-1.770450	0.512409
O	-0.407862	0.542400	2.302533
H	-0.167315	0.511338	3.234846
H	-0.400552	-0.391036	1.981578
O	-0.221190	-0.495996	-2.388544
H	0.493949	-0.969167	-1.924270
H	-1.029407	-0.823050	-1.953423
O	-0.169204	1.908847	-1.292578
H	0.100733	2.570026	-1.939325
H	-0.154889	1.027043	-1.759785
H	2.681322	-0.628993	-0.018457

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962083
O1	H2	0.986257
H4	O9	1.037723
H5	O13	0.962898
H6	O17	0.962940
O7	H8	0.967261
O7	H11	0.969580
O9	H10	1.023878
O9	H12	1.030170
O13	H14	0.982893
O15	H16	0.962778
O15	H28	0.988389
O17	H18	0.986905
O19	H20	0.963346
O19	H21	0.987101
O22	H24	0.974428
O22	H23	0.975123
O25	H26	0.963486
O25	H27	0.998031

Solvation input


CPCM Dielectric	-0.13780384Eh
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	-687.05458783	Eh
Nuclear Repulsion	639.73085545	Eh
Electronic Energy	-1326.78544328	Eh
One Electron Energy	-2206.73302881	Eh
Two Electron Energy	879.94758553	Eh
Potential Energy	-1369.64758942	Eh
Kinetic Energy	682.59300159	Eh
Virial Ratio	2.00653623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22195	0.60850	0.83046
y	-2.20880	0.36976	-1.83904
z	0.47200	0.47722	0.94922
μ [Debye]			5.66812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05458783	Eh
Dispersion correction	-0.01152722	Eh
Final Single Point Energy	-686.9808669	Eh
CPCM Dielectric	-0.13780384	Eh
Nuclear Repulsion	639.73085545	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF22_orca
O	-2.324996	-1.234728	-0.642662
H	-2.531538	-0.330817	-0.306816
H	-3.167553	-1.689653	-0.738490
H	2.051666	1.108884	0.623857
H	1.999561	-2.655819	-0.875673
H	-0.594690	-2.665758	1.641941
O	-2.565312	1.293550	0.308689
H	-2.077029	1.164970	1.133572
O	1.249081	1.743468	0.795019
H	0.618367	1.278531	1.454471
H	-1.907104	1.692905	-0.280804
H	0.722620	1.839991	-0.084702
O	1.633766	-1.787547	-0.676984
H	0.945777	-1.934506	0.009619
O	3.148244	0.147140	0.382896
H	3.711866	0.500450	-0.313966
O	-0.409014	-1.877514	1.120757
H	-1.176712	-1.764055	0.510188
O	-0.407614	0.539357	2.307339
H	-0.166300	0.505116	3.239469
H	-0.401154	-0.392975	1.982807
O	-0.221963	-0.501358	-2.387468
H	0.492610	-0.974521	-1.922289
H	-1.030727	-0.826514	-1.952297
O	-0.165635	1.902507	-1.292189
H	0.105444	2.562713	-1.939517
H	-0.151127	1.020019	-1.758391
H	2.682976	-0.624965	-0.022313

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962311
O1	H2	0.986158
H4	O9	1.037370
H5	O13	0.962902
H6	O17	0.963035
O7	H8	0.967153
O7	H11	0.969652
O9	H10	1.024131
O9	H12	1.029751
O13	H14	0.983031
O15	H16	0.963387
O15	H28	0.988339
O17	H18	0.987435
O19	H21	0.987221
O19	H20	0.963468
O22	H24	0.974269
O22	H23	0.975136
O25	H26	0.963530
O25	H27	0.998168

Solvation input


CPCM Dielectric	-0.13780105Eh
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	-687.05456402	Eh
Nuclear Repulsion	639.86639419	Eh
Electronic Energy	-1326.92095821	Eh
One Electron Energy	-2207.00455785	Eh
Two Electron Energy	880.08359965	Eh
Potential Energy	-1369.64667893	Eh
Kinetic Energy	682.59211491	Eh
Virial Ratio	2.00653750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21581	0.60592	0.82173
y	-2.20101	0.36972	-1.83129
z	0.47918	0.47894	0.95813
μ [Debye]			5.65335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05456402	Eh
Dispersion correction	-0.01153274	Eh
Final Single Point Energy	-686.98081574	Eh
CPCM Dielectric	-0.13780105	Eh
Nuclear Repulsion	639.86639419	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF22_orca
O	-2.328590	-1.232700	-0.639886
H	-2.533966	-0.327359	-0.307369
H	-3.171788	-1.687341	-0.734250
H	2.052764	1.110813	0.631496
H	1.999797	-2.652063	-0.876662
H	-0.595009	-2.664264	1.638365
O	-2.564036	1.297398	0.304752
H	-2.076519	1.168809	1.129644
O	1.247573	1.742675	0.799303
H	0.616546	1.278115	1.459403
H	-1.905483	1.693454	-0.286622
H	0.723825	1.831726	-0.082591
O	1.633888	-1.783863	-0.677969
H	0.945975	-1.930539	0.008992
O	3.149625	0.151578	0.380531
H	3.711300	0.505925	-0.318749
O	-0.409152	-1.875490	1.117740
H	-1.175934	-1.762536	0.505303
O	-0.406847	0.536772	2.310906
H	-0.164553	0.500412	3.242912
H	-0.400888	-0.394696	1.983997
O	-0.222812	-0.506709	-2.387383
H	0.493054	-0.977499	-1.922084
H	-1.031097	-0.831571	-1.951854
O	-0.163478	1.896466	-1.290984
H	0.109214	2.556831	-1.937557
H	-0.153519	1.014782	-1.758834
H	2.683620	-0.620229	-0.024512

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962593
O1	H2	0.986098
H4	O9	1.037180
H5	O13	0.962881
H6	O17	0.963202
O7	H8	0.966775
O7	H11	0.969678
O9	H10	1.024570
O9	H12	1.029553
O13	H14	0.983185
O15	H16	0.964382
O15	H28	0.988386
O17	H18	0.987822
O19	H21	0.987187
O19	H20	0.963672
O22	H24	0.973933
O22	H23	0.974993
O25	H26	0.963587
O25	H27	0.998173

Solvation input


CPCM Dielectric	-0.13778831Eh
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	-687.05462734	Eh
Nuclear Repulsion	639.97063209	Eh
Electronic Energy	-1327.02525943	Eh
One Electron Energy	-2207.21219884	Eh
Two Electron Energy	880.18693942	Eh
Potential Energy	-1369.64597241	Eh
Kinetic Energy	682.59134507	Eh
Virial Ratio	2.00653873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21680	0.60489	0.82169
y	-2.20421	0.36860	-1.83561
z	0.47501	0.47997	0.95498
μ [Debye]			5.65893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05462734	Eh
Dispersion correction	-0.01153757	Eh
Final Single Point Energy	-686.98085511	Eh
CPCM Dielectric	-0.13778831	Eh
Nuclear Repulsion	639.97063209	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF22_orca
O	-2.329910	-1.230702	-0.638923
H	-2.534719	-0.324510	-0.307878
H	-3.173287	-1.685157	-0.732076
H	2.051645	1.111213	0.628221
H	1.999888	-2.649750	-0.876699
H	-0.594391	-2.664445	1.636951
O	-2.564872	1.300704	0.303151
H	-2.078302	1.168817	1.127829
O	1.247273	1.742606	0.801625
H	0.617284	1.275232	1.461146
H	-1.904157	1.691628	-0.289365
H	0.721520	1.835939	-0.078689
O	1.633843	-1.781513	-0.678437
H	0.945610	-1.927940	0.008408
O	3.150343	0.153970	0.380267
H	3.711909	0.507137	-0.319467
O	-0.409440	-1.875050	1.116951
H	-1.176126	-1.762478	0.504314
O	-0.406064	0.535839	2.312457
H	-0.162825	0.498255	3.244133
H	-0.401036	-0.395249	1.984474
O	-0.223241	-0.508911	-2.387917
H	0.492168	-0.982183	-1.924284
H	-1.032222	-0.833407	-1.953578
O	-0.163179	1.893584	-1.289888
H	0.109380	2.553087	-1.937360
H	-0.148527	1.010767	-1.755253
H	2.684939	-0.618568	-0.024085

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962544
O1	H2	0.986266
H4	O9	1.037179
H5	O13	0.962877
H6	O17	0.963198
O7	H8	0.966560
O7	H11	0.969763
O9	H10	1.024838
O9	H12	1.029602
O13	H14	0.983291
O15	H16	0.964215
O15	H28	0.988391
O17	H18	0.987828
O19	H20	0.963638
O19	H21	0.987179
O22	H24	0.973857
O22	H23	0.975065
O25	H26	0.963562
O25	H27	0.998071

Solvation input


CPCM Dielectric	-0.13791614Eh
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	-687.05462943	Eh
Nuclear Repulsion	639.97629994	Eh
Electronic Energy	-1327.03092937	Eh
One Electron Energy	-2207.21783073	Eh
Two Electron Energy	880.18690136	Eh
Potential Energy	-1369.64584497	Eh
Kinetic Energy	682.59121554	Eh
Virial Ratio	2.00653893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22045	0.60555	0.82600
y	-2.21552	0.36776	-1.84776
z	0.46915	0.48065	0.94979
μ [Debye]			5.68283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05462943	Eh
Dispersion correction	-0.0115385	Eh
Final Single Point Energy	-686.98086234	Eh
CPCM Dielectric	-0.13791614	Eh
Nuclear Repulsion	639.97629994	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF22_orca
O	-2.329910	-1.230702	-0.638923
H	-2.534719	-0.324510	-0.307878
H	-3.173287	-1.685157	-0.732076
H	2.051645	1.111213	0.628221
H	1.999888	-2.649750	-0.876699
H	-0.594391	-2.664445	1.636951
O	-2.564872	1.300704	0.303151
H	-2.078302	1.168817	1.127829
O	1.247273	1.742606	0.801625
H	0.617284	1.275232	1.461146
H	-1.904157	1.691628	-0.289365
H	0.721520	1.835939	-0.078689
O	1.633843	-1.781513	-0.678437
H	0.945610	-1.927940	0.008408
O	3.150343	0.153970	0.380267
H	3.711909	0.507137	-0.319467
O	-0.409440	-1.875050	1.116951
H	-1.176126	-1.762478	0.504314
O	-0.406064	0.535839	2.312457
H	-0.162825	0.498255	3.244133
H	-0.401036	-0.395249	1.984474
O	-0.223241	-0.508911	-2.387917
H	0.492168	-0.982183	-1.924284
H	-1.032222	-0.833407	-1.953578
O	-0.163179	1.893584	-1.289888
H	0.109380	2.553087	-1.937360
H	-0.148527	1.010767	-1.755253
H	2.684939	-0.618568	-0.024085

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962544
O1	H2	0.986266
H4	O9	1.037179
H5	O13	0.962877
H6	O17	0.963198
O7	H8	0.966560
O7	H11	0.969763
O9	H10	1.024838
O9	H12	1.029602
O13	H14	0.983291
O15	H16	0.964215
O15	H28	0.988391
O17	H18	0.987828
O19	H20	0.963638
O19	H21	0.987179
O22	H24	0.973857
O22	H23	0.975065
O25	H26	0.963562
O25	H27	0.998071

Solvation input


CPCM Dielectric	-0.13790683Eh
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	-687.05466184	Eh
Nuclear Repulsion	639.97629994	Eh
Electronic Energy	-1327.03096178	Eh
One Electron Energy	-2207.21793569	Eh
Two Electron Energy	880.18697391	Eh
Potential Energy	-1369.64602561	Eh
Kinetic Energy	682.59136377	Eh
Virial Ratio	2.00653876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22045	0.60562	0.82607
y	-2.21552	0.36781	-1.84771
z	0.46915	0.48101	0.95015
μ [Debye]			5.68319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05466184	Eh
Dispersion correction	-0.0115385	Eh
Final Single Point Energy	-686.98089476	Eh
CPCM Dielectric	-0.13790683	Eh
Nuclear Repulsion	639.97629994	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