/6H2O/6Agua-solo/acidity/water CONF34

Title:	/6H2O/6Agua-solo/acidity/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498892
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.015649	-0.467447	0.100174
H	0.174526	-1.082714	1.145224
H	-1.846325	-0.769527	0.480256
H	-1.470624	0.309724	-1.304409
H	-0.508110	-1.684307	-0.912641
H	1.232325	1.636183	1.140188
O	-0.493348	1.870133	1.027450
H	-0.736721	0.947744	0.682818
O	0.936146	-1.392661	1.698605
H	1.482416	-0.607999	1.777430
H	-0.591576	2.441179	0.260152
H	2.351221	0.926907	0.376960
O	-0.170932	-2.422567	-1.484254
H	0.700144	-2.607915	-1.125806
O	-1.705058	0.763515	-2.155419
H	-1.149723	0.328225	-2.806541
O	2.192302	1.423405	1.187653

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	0.962152
H2	O9	0.991142
H4	O15	0.992524
H5	O13	0.992702
H6	O17	0.984420
O7	H11	0.961503
O7	H8	1.014299
O9	H10	0.959332
H12	O17	0.963841
O13	H14	0.960006
O15	H16	0.960122

Solvation input


CPCM Dielectric	-0.12947507Eh
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	-457.21820631	Eh
Nuclear Repulsion	277.68138970	Eh
Electronic Energy	-734.89959601	Eh
One Electron Energy	-1194.26424409	Eh
Two Electron Energy	459.36464808	Eh
Potential Energy	-911.71059319	Eh
Kinetic Energy	454.49238688	Eh
Virial Ratio	2.00599750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09064	0.32813	0.41876
y	0.21101	0.39929	0.61029
z	-0.81702	0.07544	-0.74159
μ [Debye]			2.66316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21820631	Eh
Dispersion correction	-0.0054492	Eh
Final Single Point Energy	-457.18175622	Eh
CPCM Dielectric	-0.12947507	Eh
Nuclear Repulsion	277.6813897	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.015106	-0.464867	0.101699
H	0.190050	-1.104454	1.116558
H	-1.846208	-0.764870	0.482589
H	-1.472082	0.307206	-1.304964
H	-0.522911	-1.701554	-0.896403
H	1.230553	1.628535	1.148216
O	-0.492418	1.873269	1.025465
H	-0.735129	0.949973	0.682853
O	0.924598	-1.380821	1.724120
H	1.485919	-0.597532	1.755891
H	-0.589852	2.442635	0.256559
H	2.356667	0.945986	0.371275
O	-0.164357	-2.409844	-1.494311
H	0.697717	-2.607204	-1.119779
O	-1.704359	0.763128	-2.155484
H	-1.149431	0.327360	-2.806725
O	2.187370	1.404933	1.200295

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	0.962190
H2	O9	0.992507
H4	O15	0.992573
H5	O13	0.993846
H6	O17	0.983976
O7	H11	0.961711
O7	H8	1.014282
O9	H10	0.964174
H12	O17	0.962584
O13	H14	0.960415
O15	H16	0.960184

Solvation input


CPCM Dielectric	-0.12984108Eh
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	-457.21853579	Eh
Nuclear Repulsion	277.78139773	Eh
Electronic Energy	-734.99993352	Eh
One Electron Energy	-1194.47991212	Eh
Two Electron Energy	459.47997860	Eh
Potential Energy	-911.69772249	Eh
Kinetic Energy	454.47918671	Eh
Virial Ratio	2.00602745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.10905	0.33353	0.44258
y	0.18382	0.40656	0.59039
z	-0.88266	0.07452	-0.80813
μ [Debye]			2.78151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21853579	Eh
Dispersion correction	-0.00545191	Eh
Final Single Point Energy	-457.18186086	Eh
CPCM Dielectric	-0.12984108	Eh
Nuclear Repulsion	277.78139773	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.018391	-0.466741	0.101481
H	0.185898	-1.092955	1.125089
H	-1.848886	-0.767130	0.483253
H	-1.472642	0.307390	-1.304692
H	-0.513667	-1.690827	-0.903428
H	1.229334	1.621659	1.154348
O	-0.491767	1.872619	1.023325
H	-0.736232	0.949601	0.680893
O	0.929129	-1.381187	1.710804
H	1.488062	-0.596436	1.755165
H	-0.587808	2.442127	0.254231
H	2.362273	0.960610	0.367032
O	-0.171498	-2.418719	-1.484646
H	0.696561	-2.609616	-1.121419
O	-1.705360	0.761598	-2.156091
H	-1.148879	0.326298	-2.806352
O	2.184892	1.393598	1.208864

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	0.962136
H2	O9	0.989208
H4	O15	0.992644
H5	O13	0.992331
H6	O17	0.983908
O7	H11	0.961805
O7	H8	1.014389
O9	H10	0.964473
H12	O17	0.963132
O13	H14	0.960157
O15	H16	0.960207

Solvation input


CPCM Dielectric	-0.12990682Eh
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	-457.21873573	Eh
Nuclear Repulsion	277.93729932	Eh
Electronic Energy	-735.15603505	Eh
One Electron Energy	-1194.80815127	Eh
Two Electron Energy	459.65211622	Eh
Potential Energy	-911.70546904	Eh
Kinetic Energy	454.48673330	Eh
Virial Ratio	2.00601118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12982	0.33706	0.46688
y	0.24246	0.41093	0.65339
z	-0.88730	0.07601	-0.81129
μ [Debye]			2.90153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21873573	Eh
Dispersion correction	-0.00545434	Eh
Final Single Point Energy	-457.18195541	Eh
CPCM Dielectric	-0.12990682	Eh
Nuclear Repulsion	277.93729932	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.021227	-0.467730	0.099772
H	0.183655	-1.087720	1.129843
H	-1.850918	-0.767002	0.484112
H	-1.474828	0.305995	-1.305395
H	-0.518886	-1.695471	-0.900706
H	1.228113	1.613373	1.162174
O	-0.490606	1.871630	1.020788
H	-0.736821	0.949083	0.678375
O	0.933818	-1.377906	1.703786
H	1.490870	-0.591319	1.746052
H	-0.583686	2.441125	0.251288
H	2.370734	0.977698	0.365868
O	-0.170731	-2.416698	-1.487300
H	0.693639	-2.611808	-1.117218
O	-1.706005	0.760766	-2.156981
H	-1.148998	0.325183	-2.806596
O	2.182898	1.382695	1.219998

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	0.962116
H2	O9	0.988111
H4	O15	0.992702
H5	O13	0.992710
H6	O17	0.983956
O7	H11	0.961831
O7	H8	1.014377
O9	H10	0.964786
H12	O17	0.963765
O13	H14	0.960294
O15	H16	0.960203

Solvation input


CPCM Dielectric	-0.12990922Eh
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	-457.21891577	Eh
Nuclear Repulsion	278.05715642	Eh
Electronic Energy	-735.27607219	Eh
One Electron Energy	-1195.06751513	Eh
Two Electron Energy	459.79144294	Eh
Potential Energy	-911.70671596	Eh
Kinetic Energy	454.48780019	Eh
Virial Ratio	2.00600922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12710	0.34238	0.46948
y	0.26249	0.41655	0.67904
z	-0.87855	0.07897	-0.79958
μ [Debye]			2.92124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21891577	Eh
Dispersion correction	-0.0054557	Eh
Final Single Point Energy	-457.18199096	Eh
CPCM Dielectric	-0.12990922	Eh
Nuclear Repulsion	278.05715642	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.032017	-0.469703	0.096328
H	0.183820	-1.086374	1.129481
H	-1.859498	-0.767377	0.486507
H	-1.481949	0.302642	-1.307048
H	-0.523417	-1.694261	-0.901387
H	1.225088	1.593180	1.183113
O	-0.487302	1.868604	1.014432
H	-0.739217	0.947329	0.673150
O	0.945087	-1.364943	1.693634
H	1.498129	-0.572302	1.711291
H	-0.570330	2.437087	0.242892
H	2.395678	1.024197	0.369719
O	-0.178058	-2.422171	-1.481699
H	0.685167	-2.617829	-1.109197
O	-1.708767	0.757679	-2.160025
H	-1.148869	0.321644	-2.806848
O	2.177475	1.354518	1.253534

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	0.962068
H2	O9	0.987622
H4	O15	0.993013
H5	O13	0.992919
H6	O17	0.984357
O7	H11	0.961946
O7	H8	1.014240
O9	H10	0.966668
H12	O17	0.968428
O13	H14	0.960311
O15	H16	0.960204

Solvation input


CPCM Dielectric	-0.13040335Eh
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	-457.21939304	Eh
Nuclear Repulsion	278.27522691	Eh
Electronic Energy	-735.49461995	Eh
One Electron Energy	-1195.54393352	Eh
Two Electron Energy	460.04931357	Eh
Potential Energy	-911.69528376	Eh
Kinetic Energy	454.47589073	Eh
Virial Ratio	2.00603663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.15502	0.35846	0.51348
y	0.33101	0.43301	0.76402
z	-0.91696	0.08859	-0.82838
μ [Debye]			3.14772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21939304	Eh
Dispersion correction	-0.00545867	Eh
Final Single Point Energy	-457.18203372	Eh
CPCM Dielectric	-0.13040335	Eh
Nuclear Repulsion	278.27522691	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.042255	-0.471590	0.092457
H	0.184416	-1.086768	1.127556
H	-1.868013	-0.767937	0.487232
H	-1.488981	0.300017	-1.308852
H	-0.530687	-1.695776	-0.901187
H	1.225079	1.585089	1.199839
O	-0.483739	1.863902	1.010242
H	-0.740751	0.944008	0.669485
O	0.957117	-1.358088	1.680021
H	1.502708	-0.559721	1.684830
H	-0.557614	2.431688	0.237166
H	2.409460	1.042747	0.390744
O	-0.183080	-2.425322	-1.479012
H	0.677583	-2.622219	-1.101163
O	-1.711676	0.755414	-2.163148
H	-1.148630	0.319409	-2.807254
O	2.180082	1.357086	1.268927

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	0.962053
H2	O9	0.987876
H4	O15	0.993379
H5	O13	0.993453
H6	O17	0.984271
O7	H11	0.962021
O7	H8	1.014088
O9	H10	0.966997
H12	O17	0.960536
O13	H14	0.960354
O15	H16	0.960205

Solvation input


CPCM Dielectric	-0.13032753Eh
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	-457.21954129	Eh
Nuclear Repulsion	278.30952745	Eh
Electronic Energy	-735.52906874	Eh
One Electron Energy	-1195.59871025	Eh
Two Electron Energy	460.06964151	Eh
Potential Energy	-911.70536974	Eh
Kinetic Energy	454.48582845	Eh
Virial Ratio	2.00601496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.15494	0.36682	0.52177
y	0.33717	0.43671	0.77388
z	-0.90097	0.09421	-0.80676
μ [Debye]			3.13579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21954129	Eh
Dispersion correction	-0.00545861	Eh
Final Single Point Energy	-457.18207923	Eh
CPCM Dielectric	-0.13032753	Eh
Nuclear Repulsion	278.30952745	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.051223	-0.472193	0.090079
H	0.191324	-1.087028	1.117167
H	-1.876174	-0.767688	0.487113
H	-1.495401	0.297472	-1.310752
H	-0.540972	-1.700599	-0.897002
H	1.225613	1.591070	1.198407
O	-0.481282	1.860324	1.008211
H	-0.741810	0.941372	0.667651
O	0.970347	-1.351781	1.663424
H	1.507109	-0.548207	1.665844
H	-0.546243	2.426845	0.233404
H	2.427773	1.068102	0.408637
O	-0.187923	-2.427426	-1.475671
H	0.669932	-2.625293	-1.091981
O	-1.714906	0.752578	-2.166521
H	-1.148707	0.316765	-2.808014
O	2.173561	1.337648	1.297888

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	0.962028
H2	O9	0.987607
H4	O15	0.993803
H5	O13	0.993871
H6	O17	0.986268
O7	H11	0.962025
O7	H8	1.014065
O9	H10	0.966359
H12	O17	0.963352
O13	H14	0.960356
O15	H16	0.960223

Solvation input


CPCM Dielectric	-0.13079752Eh
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	-457.21988159	Eh
Nuclear Repulsion	278.48920245	Eh
Electronic Energy	-735.70908404	Eh
One Electron Energy	-1195.99674913	Eh
Two Electron Energy	460.28766509	Eh
Potential Energy	-911.70460151	Eh
Kinetic Energy	454.48471992	Eh
Virial Ratio	2.00601816

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17369	0.37699	0.55068
y	0.39016	0.44859	0.83875
z	-0.91983	0.10378	-0.81605
μ [Debye]			3.28736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21988159	Eh
Dispersion correction	-0.00546007	Eh
Final Single Point Energy	-457.18211647	Eh
CPCM Dielectric	-0.13079752	Eh
Nuclear Repulsion	278.48920245	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.047144	-0.470680	0.091912
H	0.195219	-1.089823	1.110133
H	-1.873621	-0.766549	0.485423
H	-1.492594	0.298316	-1.310781
H	-0.539867	-1.700638	-0.896080
H	1.225921	1.597355	1.197814
O	-0.481055	1.862149	1.009384
H	-0.739548	0.942244	0.669374
O	0.963904	-1.359162	1.667126
H	1.505487	-0.559779	1.681020
H	-0.550223	2.428026	0.234854
H	2.418809	1.059702	0.404487
O	-0.188370	-2.428066	-1.474240
H	0.671586	-2.623289	-1.094461
O	-1.713979	0.753231	-2.166020
H	-1.149051	0.317489	-2.808635
O	2.175544	1.351429	1.286568

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	0.962005
H2	O9	0.986743
H4	O15	0.993676
H5	O13	0.993464
H6	O17	0.984957
O7	H11	0.961716
O7	H8	1.014224
O9	H10	0.965670
H12	O17	0.960390
O13	H14	0.960140
O15	H16	0.960192

Solvation input


CPCM Dielectric	-0.13049822Eh
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	-457.21968720	Eh
Nuclear Repulsion	278.39337374	Eh
Electronic Energy	-735.61306095	Eh
One Electron Energy	-1195.78360101	Eh
Two Electron Energy	460.17054006	Eh
Potential Energy	-911.71334356	Eh
Kinetic Energy	454.49365636	Eh
Virial Ratio	2.00599795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17291	0.36965	0.54256
y	0.36694	0.43895	0.80590
z	-0.91345	0.09969	-0.81377
μ [Debye]			3.22123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2196872	Eh
Dispersion correction	-0.00545792	Eh
Final Single Point Energy	-457.18212965	Eh
CPCM Dielectric	-0.13049822	Eh
Nuclear Repulsion	278.39337374	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF34_orca
O	-1.047144	-0.470680	0.091912
H	0.195219	-1.089823	1.110133
H	-1.873621	-0.766549	0.485423
H	-1.492594	0.298316	-1.310781
H	-0.539867	-1.700638	-0.896080
H	1.225921	1.597355	1.197814
O	-0.481055	1.862149	1.009384
H	-0.739548	0.942244	0.669374
O	0.963904	-1.359162	1.667126
H	1.505487	-0.559779	1.681020
H	-0.550223	2.428026	0.234854
H	2.418809	1.059702	0.404487
O	-0.188370	-2.428066	-1.474240
H	0.671586	-2.623289	-1.094461
O	-1.713979	0.753231	-2.166020
H	-1.149051	0.317489	-2.808635
O	2.175544	1.351429	1.286568

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	0.962005
H2	O9	0.986743
H4	O15	0.993676
H5	O13	0.993464
H6	O17	0.984957
O7	H11	0.961716
O7	H8	1.014224
O9	H10	0.965670
H12	O17	0.960390
O13	H14	0.960140
O15	H16	0.960192

Solvation input


CPCM Dielectric	-0.13049987Eh
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	-457.21972004	Eh
Nuclear Repulsion	278.39337374	Eh
Electronic Energy	-735.61309378	Eh
One Electron Energy	-1195.78543593	Eh
Two Electron Energy	460.17234214	Eh
Potential Energy	-911.71541620	Eh
Kinetic Energy	454.49569617	Eh
Virial Ratio	2.00599351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17291	0.36952	0.54243
y	0.36694	0.43901	0.80595
z	-0.91345	0.09956	-0.81389
μ [Debye]			3.22138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21972004	Eh
Dispersion correction	-0.00545792	Eh
Final Single Point Energy	-457.18216249	Eh
CPCM Dielectric	-0.13049987	Eh
Nuclear Repulsion	278.39337374	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