/6H2O/6Agua-solo/acidity/water CONF12

Title:	/6H2O/6Agua-solo/acidity/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498856
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 CONF12_orca
O	0.057321	0.999565	-0.612164
H	1.289239	1.455308	0.144152
H	0.264713	1.093403	-1.540699
H	-1.448661	1.171980	-0.502113
H	0.128318	-0.404635	-0.332103
H	1.805021	-1.291770	0.729881
O	-2.579478	-1.567933	-0.555899
H	-1.635397	-1.666864	-0.334415
O	2.105298	1.728180	0.708164
H	1.736654	1.860401	1.582244
H	-2.692501	-0.602049	-0.607073
H	2.658379	-0.040145	0.909686
O	0.197604	-1.459764	-0.182525
H	0.505636	-1.798652	-1.023549
O	-2.466026	1.239664	-0.374309
H	-2.568565	1.258337	0.577931
O	2.682582	-1.004931	1.041683

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	0.956030
H2	O9	1.028844
H4	O15	1.027593
H5	O13	1.067929
H6	O17	0.974480
O7	H8	0.974747
O7	H11	0.973820
O9	H10	0.957808
H12	O17	0.974074
O13	H14	0.957627
O15	H16	0.957927

Solvation input


CPCM Dielectric	-0.12703685Eh
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	-457.22587156	Eh
Nuclear Repulsion	280.67643094	Eh
Electronic Energy	-737.90230250	Eh
One Electron Energy	-1200.30159870	Eh
Two Electron Energy	462.39929620	Eh
Potential Energy	-911.69876240	Eh
Kinetic Energy	454.47289084	Eh
Virial Ratio	2.00605752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.04015	-0.02116	0.01898
y	0.97033	-0.04401	0.92632
z	-0.37120	0.09863	-0.27257
μ [Debye]			2.45481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22587156	Eh
Dispersion correction	-0.00554387	Eh
Final Single Point Energy	-457.1833308	Eh
CPCM Dielectric	-0.12703685	Eh
Nuclear Repulsion	280.67643094	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF12_orca
O	0.060717	0.984658	-0.619131
H	1.262726	1.503474	0.163564
H	0.269195	1.080703	-1.552486
H	-1.443865	1.211659	-0.471487
H	0.143380	-0.421089	-0.372583
H	1.837260	-1.306874	0.684903
O	-2.591999	-1.571808	-0.553862
H	-1.637711	-1.686128	-0.386575
O	2.107062	1.729457	0.697174
H	1.774838	1.874263	1.588646
H	-2.693682	-0.602256	-0.553952
H	2.634950	-0.037611	0.955500
O	0.192918	-1.459389	-0.176630
H	0.502541	-1.834310	-1.007540
O	-2.462297	1.245179	-0.385985
H	-2.604820	1.266206	0.565451
O	2.688925	-1.006035	1.053884

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	0.961166
H2	O9	1.024066
H4	O15	1.022564
H5	O13	1.057789
H6	O17	0.975697
O7	H8	0.975561
O7	H11	0.974869
O9	H10	0.962322
H12	O17	0.974904
O13	H14	0.962727
O15	H16	0.962281

Solvation input


CPCM Dielectric	-0.12823947Eh
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	-457.22670984	Eh
Nuclear Repulsion	280.16442615	Eh
Electronic Energy	-737.39113600	Eh
One Electron Energy	-1199.37499097	Eh
Two Electron Energy	461.98385497	Eh
Potential Energy	-911.68686648	Eh
Kinetic Energy	454.46015663	Eh
Virial Ratio	2.00608756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.04485	-0.02462	0.02023
y	1.00061	-0.03913	0.96148
z	-0.34858	0.11162	-0.23696
μ [Debye]			2.51755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22670984	Eh
Dispersion correction	-0.00550707	Eh
Final Single Point Energy	-457.18445497	Eh
CPCM Dielectric	-0.12823947	Eh
Nuclear Repulsion	280.16442615	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF12_orca
O	0.059923	0.980030	-0.610781
H	1.291046	1.469793	0.163876
H	0.268414	1.088477	-1.545435
H	-1.459107	1.186207	-0.484356
H	0.146895	-0.437304	-0.397420
H	1.850857	-1.303866	0.673457
O	-2.600224	-1.565975	-0.548594
H	-1.643148	-1.688595	-0.404231
O	2.107126	1.752960	0.701573
H	1.766400	1.886143	1.591855
H	-2.689494	-0.594791	-0.532547
H	2.619984	-0.027481	0.975423
O	0.196511	-1.466725	-0.185874
H	0.504037	-1.857236	-1.012752
O	-2.467839	1.265569	-0.382348
H	-2.604727	1.280330	0.570486
O	2.693475	-0.997447	1.056552

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	0.963747
H2	O9	1.017491
H4	O15	1.016978
H5	O13	1.052103
H6	O17	0.975018
O7	H8	0.975639
O7	H11	0.975410
O9	H10	0.962514
H12	O17	0.976123
O13	H14	0.964779
O15	H16	0.962730

Solvation input


CPCM Dielectric	-0.12860801Eh
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	-457.22678093	Eh
Nuclear Repulsion	279.59158839	Eh
Electronic Energy	-736.81836932	Eh
One Electron Energy	-1198.18257130	Eh
Two Electron Energy	461.36420197	Eh
Potential Energy	-911.68595822	Eh
Kinetic Energy	454.45917729	Eh
Virial Ratio	2.00608988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05997	-0.02769	0.03228
y	0.89026	-0.05131	0.83895
z	-0.38448	0.13004	-0.25445
μ [Debye]			2.22988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22678093	Eh
Dispersion correction	-0.00549385	Eh
Final Single Point Energy	-457.18477013	Eh
CPCM Dielectric	-0.12860801	Eh
Nuclear Repulsion	279.59158839	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF12_orca
O	0.061200	0.967961	-0.613120
H	1.287316	1.479863	0.173750
H	0.268833	1.091864	-1.545807
H	-1.463591	1.188045	-0.478685
H	0.155298	-0.457210	-0.403002
H	1.847018	-1.295677	0.683169
O	-2.600939	-1.564431	-0.546447
H	-1.648000	-1.679854	-0.390375
O	2.107538	1.751554	0.707776
H	1.772655	1.903119	1.596878
H	-2.691360	-0.595198	-0.538996
H	2.624044	-0.027996	0.967863
O	0.203687	-1.486529	-0.204743
H	0.509189	-1.872904	-1.032234
O	-2.471125	1.265275	-0.379470
H	-2.613009	1.297172	0.571641
O	2.691378	-0.994969	1.060685

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	0.963519
H2	O9	1.015758
H4	O15	1.015349
H5	O13	1.049355
H6	O17	0.972567
O7	H11	0.973470
O7	H8	0.972509
O9	H10	0.962092
H12	O17	0.973749
O13	H14	0.962995
O15	H16	0.962165

Solvation input


CPCM Dielectric	-0.12817520Eh
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	-457.22686012	Eh
Nuclear Repulsion	279.30527335	Eh
Electronic Energy	-736.53213347	Eh
One Electron Energy	-1197.62569048	Eh
Two Electron Energy	461.09355701	Eh
Potential Energy	-911.69789719	Eh
Kinetic Energy	454.47103707	Eh
Virial Ratio	2.00606380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05338	-0.02676	0.02662
y	0.96061	-0.06130	0.89930
z	-0.37056	0.13791	-0.23266
μ [Debye]			2.36207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22686012	Eh
Dispersion correction	-0.0054783	Eh
Final Single Point Energy	-457.18500717	Eh
CPCM Dielectric	-0.1281752	Eh
Nuclear Repulsion	279.30527335	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF12_orca
O	0.063819	0.955623	-0.616650
H	1.289377	1.484910	0.181640
H	0.269499	1.094564	-1.546359
H	-1.467072	1.196571	-0.469872
H	0.156632	-0.481943	-0.414984
H	1.856850	-1.298016	0.677411
O	-2.610482	-1.561487	-0.527213
H	-1.651388	-1.683697	-0.402092
O	2.108219	1.755916	0.714384
H	1.774610	1.926495	1.599848
H	-2.693275	-0.592473	-0.531254
H	2.619986	-0.023344	0.978534
O	0.214389	-1.509239	-0.226873
H	0.516001	-1.893752	-1.055031
O	-2.473915	1.268572	-0.377701
H	-2.624110	1.320873	0.570942
O	2.690988	-0.989502	1.074144

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	0.962272
H2	O9	1.013786
H4	O15	1.013614
H5	O13	1.045973
H6	O17	0.973840
O7	H11	0.972553
O7	H8	0.974911
O9	H10	0.961477
H12	O17	0.973470
O13	H14	0.961595
O15	H16	0.961882

Solvation input


CPCM Dielectric	-0.12822989Eh
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	-457.22673080	Eh
Nuclear Repulsion	278.65831284	Eh
Electronic Energy	-735.88504364	Eh
One Electron Energy	-1196.36669047	Eh
Two Electron Energy	460.48164683	Eh
Potential Energy	-911.69402733	Eh
Kinetic Energy	454.46729653	Eh
Virial Ratio	2.00607180

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05034	-0.02762	0.02272
y	1.00577	-0.07184	0.93394
z	-0.40726	0.14703	-0.26023
μ [Debye]			2.46498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2267308	Eh
Dispersion correction	-0.00545038	Eh
Final Single Point Energy	-457.18511832	Eh
CPCM Dielectric	-0.12822989	Eh
Nuclear Repulsion	278.65831284	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF12_orca
O	0.064097	0.946737	-0.618427
H	1.289082	1.488937	0.188321
H	0.269833	1.097124	-1.545125
H	-1.472169	1.194594	-0.469505
H	0.171186	-0.501692	-0.427368
H	1.862322	-1.300412	0.677297
O	-2.610561	-1.560328	-0.537547
H	-1.657634	-1.683617	-0.396037
O	2.107940	1.758783	0.718815
H	1.775007	1.949706	1.600478
H	-2.703955	-0.589826	-0.503331
H	2.613318	-0.019038	0.998933
O	0.221797	-1.527920	-0.248751
H	0.521591	-1.912781	-1.077093
O	-2.476937	1.274327	-0.376743
H	-2.627990	1.343532	0.570265
O	2.693197	-0.988058	1.074686

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	0.961100
H2	O9	1.012309
H4	O15	1.012186
H5	O13	1.042885
H6	O17	0.972541
O7	H11	0.975586
O7	H8	0.971234
O9	H10	0.961575
H12	O17	0.975253
O13	H14	0.961325
O15	H16	0.961473

Solvation input


CPCM Dielectric	-0.12830872Eh
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	-457.22652602	Eh
Nuclear Repulsion	278.14114606	Eh
Electronic Energy	-735.36767208	Eh
One Electron Energy	-1195.36493274	Eh
Two Electron Energy	459.99726066	Eh
Potential Energy	-911.69266667	Eh
Kinetic Energy	454.46614065	Eh
Virial Ratio	2.00607391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03482	-0.02659	0.00823
y	1.04467	-0.08051	0.96416
z	-0.34047	0.15385	-0.18662
μ [Debye]			2.49628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22652602	Eh
Dispersion correction	-0.00542646	Eh
Final Single Point Energy	-457.18513487	Eh
CPCM Dielectric	-0.12830872	Eh
Nuclear Repulsion	278.14114606	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF12_orca
O	0.062962	0.949993	-0.616275
H	1.288221	1.486578	0.187759
H	0.269413	1.098525	-1.543240
H	-1.471707	1.191201	-0.471567
H	0.170994	-0.498269	-0.429729
H	1.862506	-1.302941	0.678318
O	-2.613784	-1.558501	-0.521520
H	-1.657254	-1.687582	-0.398869
O	2.106974	1.757073	0.719114
H	1.771866	1.947752	1.599881
H	-2.696492	-0.588672	-0.514933
H	2.613533	-0.020388	0.991128
O	0.221688	-1.524146	-0.248768
H	0.522153	-1.908715	-1.077733
O	-2.476593	1.273791	-0.376374
H	-2.624351	1.341666	0.570963
O	2.689997	-0.987306	1.080712

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	0.961222
H2	O9	1.012849
H4	O15	1.012758
H5	O13	1.042948
H6	O17	0.972773
O7	H11	0.973372
O7	H8	0.972962
O9	H10	0.961461
H12	O17	0.974065
O13	H14	0.961954
O15	H16	0.961190

Solvation input


CPCM Dielectric	-0.12828014Eh
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	-457.22661088	Eh
Nuclear Repulsion	278.25826232	Eh
Electronic Energy	-735.48487321	Eh
One Electron Energy	-1195.59263567	Eh
Two Electron Energy	460.10776247	Eh
Potential Energy	-911.69819726	Eh
Kinetic Energy	454.47158637	Eh
Virial Ratio	2.00606204

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05456	-0.02550	0.02905
y	1.02714	-0.08176	0.94538
z	-0.39964	0.15218	-0.24746
μ [Debye]			2.48502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22661088	Eh
Dispersion correction	-0.00543089	Eh
Final Single Point Energy	-457.18518471	Eh
CPCM Dielectric	-0.12828014	Eh
Nuclear Repulsion	278.25826232	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF12_orca
O	0.063570	0.949553	-0.614557
H	1.289928	1.479769	0.187144
H	0.269144	1.102109	-1.541441
H	-1.468372	1.193259	-0.468273
H	0.163756	-0.502393	-0.436780
H	1.865219	-1.305487	0.678808
O	-2.613787	-1.558731	-0.515401
H	-1.657006	-1.689723	-0.398937
O	2.106207	1.755558	0.720211
H	1.766292	1.954409	1.597318
H	-2.696378	-0.588912	-0.508201
H	2.610534	-0.019834	0.995142
O	0.226327	-1.526726	-0.255572
H	0.525119	-1.907807	-1.086865
O	-2.474615	1.271036	-0.377849
H	-2.624778	1.350468	0.568898
O	2.688965	-0.986495	1.085220

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	0.961586
H2	O9	1.013179
H4	O15	1.013287
H5	O13	1.042118
H6	O17	0.972360
O7	H11	0.973356
O7	H8	0.972704
O9	H10	0.961458
H12	O17	0.974012
O13	H14	0.962054
O15	H16	0.961867

Solvation input


CPCM Dielectric	-0.12835339Eh
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	-457.22662101	Eh
Nuclear Repulsion	278.26528839	Eh
Electronic Energy	-735.49190940	Eh
One Electron Energy	-1195.61640952	Eh
Two Electron Energy	460.12450012	Eh
Potential Energy	-911.69814224	Eh
Kinetic Energy	454.47152123	Eh
Virial Ratio	2.00606221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.04165	-0.02657	0.01508
y	1.04311	-0.08291	0.96020
z	-0.41193	0.15021	-0.26173
μ [Debye]			2.52996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22662101	Eh
Dispersion correction	-0.00542867	Eh
Final Single Point Energy	-457.18520144	Eh
CPCM Dielectric	-0.12835339	Eh
Nuclear Repulsion	278.26528839	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF12_orca
O	0.063570	0.949553	-0.614557
H	1.289928	1.479769	0.187144
H	0.269144	1.102109	-1.541441
H	-1.468372	1.193259	-0.468273
H	0.163756	-0.502393	-0.436780
H	1.865219	-1.305487	0.678808
O	-2.613787	-1.558731	-0.515401
H	-1.657006	-1.689723	-0.398937
O	2.106207	1.755558	0.720211
H	1.766292	1.954409	1.597318
H	-2.696378	-0.588912	-0.508201
H	2.610534	-0.019834	0.995142
O	0.226327	-1.526726	-0.255572
H	0.525119	-1.907807	-1.086865
O	-2.474615	1.271036	-0.377849
H	-2.624778	1.350468	0.568898
O	2.688965	-0.986495	1.085220

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	0.961586
H2	O9	1.013179
H4	O15	1.013287
H5	O13	1.042118
H6	O17	0.972360
O7	H11	0.973356
O7	H8	0.972704
O9	H10	0.961458
H12	O17	0.974012
O13	H14	0.962054
O15	H16	0.961867

Solvation input


CPCM Dielectric	-0.12835258Eh
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	-457.22662545	Eh
Nuclear Repulsion	278.26528839	Eh
Electronic Energy	-735.49191384	Eh
One Electron Energy	-1195.61652403	Eh
Two Electron Energy	460.12461018	Eh
Potential Energy	-911.69837801	Eh
Kinetic Energy	454.47175256	Eh
Virial Ratio	2.00606170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.04165	-0.02656	0.01508
y	1.04311	-0.08318	0.95993
z	-0.41193	0.15036	-0.26157
μ [Debye]			2.52919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22662545	Eh
Dispersion correction	-0.00542867	Eh
Final Single Point Energy	-457.18520589	Eh
CPCM Dielectric	-0.12835258	Eh
Nuclear Repulsion	278.26528839	Eh

Report data

This HTML file

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