/9H2O/9Agua-solo/basicity/water CONF123

Title:	/9H2O/9Agua-solo/basicity/water CONF123_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497331
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 CONF123_orca
O	1.713389	-0.309867	-3.363497
H	1.889637	0.608541	-3.570565
H	0.758659	-0.331113	-3.137513
H	1.751983	0.360095	-0.070539
H	3.518326	-0.154157	-0.860136
H	-0.417562	-1.537274	4.682279
O	-2.579335	1.320855	1.116980
H	-2.782324	1.955364	1.811942
O	1.132746	0.971081	0.499558
H	0.540207	0.377539	1.087426
H	-3.428039	0.934696	0.874055
H	0.452992	1.439707	-0.126110
O	2.627465	-0.513739	-0.869228
H	2.329921	-0.454139	-1.812755
O	-0.473223	-2.151639	-0.432592
H	0.468956	-2.313686	-0.531511
O	-0.287099	-0.616560	4.441937
H	0.631647	-0.434032	4.653113
O	-0.559386	-0.436173	1.775977
H	-1.349969	0.126834	1.634389
H	-0.449407	-0.524376	2.755107
O	-0.833224	-0.325300	-2.378941
H	-0.755147	-1.013320	-1.671920
H	-1.613747	-0.556628	-2.892639
O	-0.708612	1.957634	-0.929695
H	-1.437219	1.882975	-0.285425
H	-0.842328	1.192314	-1.535607
H	-0.542264	-1.653769	0.402792

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	H2	0.957817
O1	H3	0.981341
H4	O9	1.040081
H5	O13	0.960737
H6	O17	0.960468
O7	H11	0.963551
O7	H8	0.962693
O9	H10	1.024199
O9	H12	1.035923
O13	H14	0.991125
O15	H28	0.974940
O15	H16	0.961117
O17	H18	0.960211
O19	H20	0.980839
O19	H21	0.989227
O22	H23	0.989619
O22	H24	0.962608
O25	H27	0.985253
O25	H26	0.975462

Solvation input


CPCM Dielectric	-0.14337624Eh
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	-687.04250487	Eh
Nuclear Repulsion	609.97947428	Eh
Electronic Energy	-1297.02197915	Eh
One Electron Energy	-2148.15492567	Eh
Two Electron Energy	851.13294652	Eh
Potential Energy	-1369.69117656	Eh
Kinetic Energy	682.64867169	Eh
Virial Ratio	2.00643645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11240	0.03442	-1.07799
y	0.10300	0.34439	0.44739
z	1.40700	0.61430	2.02130
μ [Debye]			5.93273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04250487	Eh
Dispersion correction	-0.01066546	Eh
Final Single Point Energy	-686.97465851	Eh
CPCM Dielectric	-0.14337624	Eh
Nuclear Repulsion	609.97947428	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF123_orca
O	1.712013	-0.309741	-3.360402
H	1.888538	0.609415	-3.584409
H	0.756778	-0.328671	-3.138485
H	1.747641	0.363869	-0.070470
H	3.520577	-0.153546	-0.852421
H	-0.411955	-1.542429	4.685664
O	-2.578567	1.323821	1.115252
H	-2.785099	1.958480	1.809590
O	1.130978	0.972959	0.503287
H	0.538613	0.375973	1.088184
H	-3.425350	0.935317	0.870211
H	0.451326	1.444513	-0.120092
O	2.626488	-0.512239	-0.863571
H	2.331071	-0.456612	-1.809908
O	-0.474806	-2.151647	-0.432054
H	0.467585	-2.323123	-0.528843
O	-0.284155	-0.620268	4.441693
H	0.637419	-0.439192	4.651570
O	-0.560593	-0.434894	1.777682
H	-1.350550	0.129065	1.637259
H	-0.450208	-0.525638	2.756180
O	-0.833805	-0.327209	-2.380828
H	-0.756517	-1.013169	-1.671282
H	-1.613191	-0.560412	-2.895721
O	-0.707058	1.957247	-0.933536
H	-1.436863	1.886388	-0.290415
H	-0.842500	1.191054	-1.537673
H	-0.540770	-1.647434	0.400431

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	H2	0.962387
O1	H3	0.980856
H4	O9	1.039452
H5	O13	0.963421
H6	O17	0.962411
O7	H11	0.963339
O7	H8	0.963095
O9	H10	1.024399
O9	H12	1.035805
O13	H14	0.992935
O15	H28	0.975507
O15	H16	0.962742
O17	H18	0.962359
O19	H20	0.980714
O19	H21	0.988877
O22	H23	0.989934
O22	H24	0.962778
O25	H27	0.985078
O25	H26	0.975316

Solvation input


CPCM Dielectric	-0.14312041Eh
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	-687.04269261	Eh
Nuclear Repulsion	609.82834242	Eh
Electronic Energy	-1296.87103503	Eh
One Electron Energy	-2147.89783296	Eh
Two Electron Energy	851.02679793	Eh
Potential Energy	-1369.66136917	Eh
Kinetic Energy	682.61867656	Eh
Virial Ratio	2.00648095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10668	0.03380	-1.07287
y	0.09854	0.34422	0.44276
z	1.38894	0.61574	2.00468
μ [Debye]			5.88788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04269261	Eh
Dispersion correction	-0.01065707	Eh
Final Single Point Energy	-686.97485219	Eh
CPCM Dielectric	-0.14312041	Eh
Nuclear Repulsion	609.82834242	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF123_orca
O	1.711716	-0.310170	-3.359557
H	1.886045	0.609298	-3.589479
H	0.756712	-0.330359	-3.136973
H	1.750149	0.368382	-0.062945
H	3.519543	-0.157484	-0.844353
H	-0.405056	-1.547833	4.687087
O	-2.578271	1.326482	1.113722
H	-2.787304	1.962162	1.806563
O	1.127866	0.976810	0.504941
H	0.535450	0.379240	1.089840
H	-3.423958	0.937171	0.866547
H	0.450176	1.440678	-0.125765
O	2.622820	-0.511775	-0.859931
H	2.329954	-0.450042	-1.807547
O	-0.476275	-2.151163	-0.430948
H	0.465926	-2.327080	-0.526509
O	-0.279676	-0.625045	4.441274
H	0.643202	-0.445533	4.650451
O	-0.561072	-0.433600	1.778470
H	-1.351390	0.130065	1.639221
H	-0.449541	-0.526359	2.756639
O	-0.834790	-0.328356	-2.381370
H	-0.755897	-1.015903	-1.673325
H	-1.612910	-0.562694	-2.897780
O	-0.707119	1.959440	-0.936861
H	-1.437392	1.887863	-0.294664
H	-0.840801	1.192819	-1.540635
H	-0.541069	-1.645124	0.400788

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	H2	0.963678
O1	H3	0.980808
H4	O9	1.039190
H5	O13	0.964301
H6	O17	0.963162
O7	H11	0.963247
O7	H8	0.963230
O9	H10	1.024770
O9	H12	1.035484
O13	H14	0.993759
O15	H28	0.975735
O15	H16	0.963235
O17	H18	0.963163
O19	H20	0.980669
O19	H21	0.988867
O22	H23	0.990087
O22	H24	0.962842
O25	H27	0.984948
O25	H26	0.975110

Solvation input


CPCM Dielectric	-0.14306815Eh
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	-687.04269904	Eh
Nuclear Repulsion	609.74698809	Eh
Electronic Energy	-1296.78968713	Eh
One Electron Energy	-2147.75528496	Eh
Two Electron Energy	850.96559783	Eh
Potential Energy	-1369.65632317	Eh
Kinetic Energy	682.61362413	Eh
Virial Ratio	2.00648841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09305	0.03143	-1.06162
y	0.08672	0.34453	0.43125
z	1.38324	0.61871	2.00194
μ [Debye]			5.86312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04269904	Eh
Dispersion correction	-0.01065195	Eh
Final Single Point Energy	-686.97487501	Eh
CPCM Dielectric	-0.14306815	Eh
Nuclear Repulsion	609.74698809	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF123_orca
O	1.712505	-0.310706	-3.357461
H	1.885101	0.607722	-3.593515
H	0.757333	-0.331344	-3.135345
H	1.743065	0.369110	-0.061914
H	3.516667	-0.155872	-0.837133
H	-0.395799	-1.555102	4.687934
O	-2.577772	1.330408	1.110607
H	-2.790127	1.966690	1.801946
O	1.125666	0.980227	0.507689
H	0.532108	0.384696	1.094289
H	-3.421949	0.939253	0.861316
H	0.449018	1.446023	-0.122313
O	2.620067	-0.510696	-0.855905
H	2.329453	-0.448458	-1.804588
O	-0.478564	-2.150491	-0.429244
H	0.462809	-2.331826	-0.523892
O	-0.273005	-0.632005	4.440759
H	0.650938	-0.454202	4.648142
O	-0.561739	-0.431612	1.779374
H	-1.352234	0.132150	1.641811
H	-0.449144	-0.527871	2.757174
O	-0.835141	-0.331162	-2.382797
H	-0.756315	-1.018023	-1.673973
H	-1.612100	-0.566823	-2.900376
O	-0.705717	1.960304	-0.941999
H	-1.437345	1.891539	-0.301191
H	-0.839522	1.192499	-1.544089
H	-0.541225	-1.642519	0.401607

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	H2	0.963857
O1	H3	0.980875
H4	O9	1.038794
H5	O13	0.964440
H6	O17	0.963474
O7	H11	0.963215
O7	H8	0.963275
O9	H10	1.025216
O9	H12	1.035240
O13	H14	0.994148
O15	H28	0.975846
O15	H16	0.963340
O17	H18	0.963479
O19	H20	0.980629
O19	H21	0.988957
O22	H23	0.990163
O22	H24	0.962855
O25	H27	0.984856
O25	H26	0.975009

Solvation input


CPCM Dielectric	-0.14292950Eh
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	-687.04268597	Eh
Nuclear Repulsion	609.66996155	Eh
Electronic Energy	-1296.71264751	Eh
One Electron Energy	-2147.61403853	Eh
Two Electron Energy	850.90139102	Eh
Potential Energy	-1369.65403672	Eh
Kinetic Energy	682.61135076	Eh
Virial Ratio	2.00649174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09589	0.02986	-1.06603
y	0.08251	0.34468	0.42719
z	1.37994	0.62235	2.00230
μ [Debye]			5.86715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04268597	Eh
Dispersion correction	-0.01064639	Eh
Final Single Point Energy	-686.97490161	Eh
CPCM Dielectric	-0.1429295	Eh
Nuclear Repulsion	609.66996155	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF123_orca
O	1.714202	-0.311880	-3.351933
H	1.885256	0.603411	-3.598945
H	0.758137	-0.331827	-3.133112
H	1.739132	0.377912	-0.055131
H	3.512041	-0.155848	-0.827381
H	-0.378668	-1.569505	4.687204
O	-2.577659	1.337476	1.104487
H	-2.796304	1.975354	1.792377
O	1.120040	0.987349	0.513475
H	0.525618	0.388008	1.096589
H	-3.419163	0.943149	0.851134
H	0.446152	1.452360	-0.119419
O	2.614357	-0.506648	-0.848197
H	2.326422	-0.446306	-1.797694
O	-0.483218	-2.149209	-0.425567
H	0.456391	-2.339502	-0.518474
O	-0.259208	-0.646018	4.439904
H	0.666146	-0.470448	4.642796
O	-0.564535	-0.427330	1.781626
H	-1.354842	0.137474	1.648163
H	-0.447736	-0.528889	2.758536
O	-0.834917	-0.336481	-2.385065
H	-0.758028	-1.019881	-1.672644
H	-1.609570	-0.575056	-2.904727
O	-0.704245	1.961822	-0.951561
H	-1.437439	1.897871	-0.312171
H	-0.838916	1.192010	-1.550595
H	-0.542418	-1.637419	0.403262

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	H2	0.963344
O1	H3	0.980990
H4	O9	1.038268
H5	O13	0.964018
H6	O17	0.963461
O7	H11	0.963229
O7	H8	0.963269
O9	H10	1.025948
O9	H12	1.034850
O13	H14	0.994028
O15	H28	0.975905
O15	H16	0.963176
O17	H18	0.963468
O19	H20	0.980511
O19	H21	0.989095
O22	H23	0.990198
O22	H24	0.962836
O25	H27	0.984677
O25	H26	0.974927

Solvation input


CPCM Dielectric	-0.14265540Eh
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	-687.04264841	Eh
Nuclear Repulsion	609.58723813	Eh
Electronic Energy	-1296.62988654	Eh
One Electron Energy	-2147.46792753	Eh
Two Electron Energy	850.83804099	Eh
Potential Energy	-1369.65692603	Eh
Kinetic Energy	682.61427762	Eh
Virial Ratio	2.00648737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09208	0.02795	-1.06413
y	0.07016	0.34481	0.41497
z	1.36415	0.62747	1.99162
μ [Debye]			5.83569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04264841	Eh
Dispersion correction	-0.01063721	Eh
Final Single Point Energy	-686.97493392	Eh
CPCM Dielectric	-0.1426554	Eh
Nuclear Repulsion	609.58723813	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF123_orca
O	1.715430	-0.313915	-3.348850
H	1.886291	0.600378	-3.596091
H	0.759077	-0.334331	-3.131023
H	1.734629	0.379256	-0.053492
H	3.509306	-0.154004	-0.822712
H	-0.369432	-1.578474	4.683872
O	-2.578492	1.340730	1.100879
H	-2.799518	1.980074	1.786510
O	1.117296	0.991138	0.514092
H	0.522180	0.393562	1.098933
H	-3.419207	0.945853	0.845784
H	0.444440	1.455216	-0.120187
O	2.612393	-0.505282	-0.844471
H	2.325827	-0.445608	-1.793850
O	-0.486186	-2.148424	-0.422673
H	0.452799	-2.340031	-0.515023
O	-0.249692	-0.654936	4.438406
H	0.675736	-0.479158	4.638850
O	-0.565449	-0.423830	1.782370
H	-1.356680	0.140021	1.650793
H	-0.447222	-0.528879	2.758733
O	-0.834232	-0.338571	-2.384947
H	-0.757954	-1.021778	-1.672391
H	-1.607798	-0.577920	-2.905783
O	-0.704823	1.963697	-0.955470
H	-1.438942	1.899989	-0.317203
H	-0.837618	1.192858	-1.553465
H	-0.545132	-1.635657	0.405354

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	H2	0.962421
O1	H3	0.981059
H4	O9	1.038100
H5	O13	0.963495
H6	O17	0.963075
O7	H11	0.963225
O7	H8	0.963173
O9	H10	1.026304
O9	H12	1.034608
O13	H14	0.993480
O15	H28	0.975722
O15	H16	0.962774
O17	H18	0.963064
O19	H20	0.980452
O19	H21	0.989089
O22	H23	0.990114
O22	H24	0.962789
O25	H27	0.984594
O25	H26	0.974871

Solvation input


CPCM Dielectric	-0.14260593Eh
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	-687.04263715	Eh
Nuclear Repulsion	609.59932560	Eh
Electronic Energy	-1296.64196275	Eh
One Electron Energy	-2147.48911340	Eh
Two Electron Energy	850.84715065	Eh
Potential Energy	-1369.66442820	Eh
Kinetic Energy	682.62179104	Eh
Virial Ratio	2.00647627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09575	0.02727	-1.06849
y	0.06625	0.34488	0.41113
z	1.35858	0.63063	1.98921
μ [Debye]			5.83377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04263715	Eh
Dispersion correction	-0.0106356	Eh
Final Single Point Energy	-686.97495048	Eh
CPCM Dielectric	-0.14260593	Eh
Nuclear Repulsion	609.5993256	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF123_orca
O	1.715430	-0.313915	-3.348850
H	1.886291	0.600378	-3.596091
H	0.759077	-0.334331	-3.131023
H	1.734629	0.379256	-0.053492
H	3.509306	-0.154004	-0.822712
H	-0.369432	-1.578474	4.683872
O	-2.578492	1.340730	1.100879
H	-2.799518	1.980074	1.786510
O	1.117296	0.991138	0.514092
H	0.522180	0.393562	1.098933
H	-3.419207	0.945853	0.845784
H	0.444440	1.455216	-0.120187
O	2.612393	-0.505282	-0.844471
H	2.325827	-0.445608	-1.793850
O	-0.486186	-2.148424	-0.422673
H	0.452799	-2.340031	-0.515023
O	-0.249692	-0.654936	4.438406
H	0.675736	-0.479158	4.638850
O	-0.565449	-0.423830	1.782370
H	-1.356680	0.140021	1.650793
H	-0.447222	-0.528879	2.758733
O	-0.834232	-0.338571	-2.384947
H	-0.757954	-1.021778	-1.672391
H	-1.607798	-0.577920	-2.905783
O	-0.704823	1.963697	-0.955470
H	-1.438942	1.899989	-0.317203
H	-0.837618	1.192858	-1.553465
H	-0.545132	-1.635657	0.405354

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	H2	0.962421
O1	H3	0.981059
H4	O9	1.038100
H5	O13	0.963495
H6	O17	0.963075
O7	H11	0.963225
O7	H8	0.963173
O9	H10	1.026304
O9	H12	1.034608
O13	H14	0.993480
O15	H28	0.975722
O15	H16	0.962774
O17	H18	0.963064
O19	H20	0.980452
O19	H21	0.989089
O22	H23	0.990114
O22	H24	0.962789
O25	H27	0.984594
O25	H26	0.974871

Solvation input


CPCM Dielectric	-0.14260660Eh
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	-687.04261521	Eh
Nuclear Repulsion	609.59932560	Eh
Electronic Energy	-1296.64194081	Eh
One Electron Energy	-2147.48781145	Eh
Two Electron Energy	850.84587064	Eh
Potential Energy	-1369.66292505	Eh
Kinetic Energy	682.62030984	Eh
Virial Ratio	2.00647843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09575	0.02733	-1.06842
y	0.06625	0.34491	0.41116
z	1.35858	0.63084	1.98942
μ [Debye]			5.83418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04261521	Eh
Dispersion correction	-0.0106356	Eh
Final Single Point Energy	-686.97492854	Eh
CPCM Dielectric	-0.1426066	Eh
Nuclear Repulsion	609.5993256	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