/9H2O/9Agua-solo/basicity/water CONF155

Title:	/9H2O/9Agua-solo/basicity/water CONF155_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497376
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 CONF155_orca
O	-2.916976	-1.091819	-1.026119
H	-2.805327	-0.420411	-0.323357
H	-2.621776	-1.911701	-0.617446
H	2.137072	0.294006	-0.063640
H	0.206545	-0.354484	5.126722
H	1.653811	-1.961607	-3.329041
O	-2.207127	0.832410	0.832692
H	-1.683243	1.400914	0.241317
O	1.570474	0.961824	0.493336
H	0.984382	0.422035	1.176611
H	-2.825141	1.420114	1.279911
H	0.903282	1.397913	-0.134563
O	0.431224	0.434705	4.621403
H	1.381784	0.534804	4.736054
O	2.954526	-0.629873	-0.870203
H	2.349780	-1.152868	-1.462824
O	1.283074	-1.966889	-2.441627
H	0.495889	-1.383105	-2.496412
O	0.051844	-0.274894	2.036560
H	-0.816571	0.081742	1.759471
H	0.179019	0.004254	2.973665
O	-0.849821	-0.256425	-2.507613
H	-1.159678	-0.077886	-3.402265
H	-1.635157	-0.614227	-2.018054
O	-0.304623	1.887869	-1.000227
H	-0.178900	2.699169	-1.503732
H	-0.484031	1.169096	-1.655696
H	3.346718	-1.274281	-0.270341

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	0.962478
O1	H2	0.978330
H4	O9	1.037900
H5	O13	0.963663
H6	O17	0.961757
O7	H8	0.973332
O7	H11	0.962986
O9	H10	1.049638
O9	H12	1.014680
O13	H14	0.962668
O15	H16	0.995209
O15	H28	0.963800
O17	H18	0.981563
O19	H21	0.986034
O19	H20	0.978832
O22	H23	0.963478
O22	H24	0.992191
O25	H26	0.963084
O25	H27	0.989172

Solvation input


CPCM Dielectric	-0.13808985Eh
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	-687.04210087	Eh
Nuclear Repulsion	595.24187580	Eh
Electronic Energy	-1282.28397667	Eh
One Electron Energy	-2119.31766137	Eh
Two Electron Energy	837.03368471	Eh
Potential Energy	-1369.67267864	Eh
Kinetic Energy	682.63057778	Eh
Virial Ratio	2.00646253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49479	0.38002	-0.11477
y	0.40626	0.49944	0.90570
z	-0.22780	0.29464	0.06684
μ [Debye]			2.32673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04210087	Eh
Dispersion correction	-0.00989374	Eh
Final Single Point Energy	-686.9748395	Eh
CPCM Dielectric	-0.13808985	Eh
Nuclear Repulsion	595.2418758	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF155_orca
O	-2.913667	-1.087024	-1.025703
H	-2.797114	-0.422968	-0.317150
H	-2.626057	-1.913839	-0.624675
H	2.137497	0.293241	-0.062678
H	0.208441	-0.351454	5.128229
H	1.656227	-1.959105	-3.327811
O	-2.205358	0.834454	0.836926
H	-1.681363	1.401410	0.244046
O	1.567177	0.959099	0.493518
H	0.981869	0.418334	1.176824
H	-2.823443	1.423071	1.282569
H	0.900465	1.393999	-0.135347
O	0.428976	0.437770	4.622638
H	1.380006	0.535741	4.735849
O	2.955034	-0.629033	-0.871186
H	2.347498	-1.149704	-1.462150
O	1.283425	-1.966745	-2.440662
H	0.496227	-1.383453	-2.495793
O	0.052678	-0.276948	2.039757
H	-0.815759	0.078344	1.762500
H	0.179467	0.005388	2.975739
O	-0.850054	-0.256344	-2.512807
H	-1.160217	-0.076157	-3.406759
H	-1.634978	-0.613446	-2.022417
O	-0.306427	1.885735	-1.002577
H	-0.179477	2.697720	-1.504939
H	-0.485921	1.167574	-1.658713
H	3.345901	-1.275286	-0.272654

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	0.962895
O1	H2	0.978060
H4	O9	1.038261
H5	O13	0.962877
H6	O17	0.962327
O7	H8	0.973405
O7	H11	0.962859
O9	H10	1.049723
O9	H12	1.014453
O13	H14	0.962742
O15	H16	0.994704
O15	H28	0.963670
O17	H18	0.981300
O19	H21	0.985825
O19	H20	0.978410
O22	H23	0.963233
O22	H24	0.992023
O25	H26	0.963226
O25	H27	0.989185

Solvation input


CPCM Dielectric	-0.13805784Eh
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	-687.04216834	Eh
Nuclear Repulsion	595.26039390	Eh
Electronic Energy	-1282.30256224	Eh
One Electron Energy	-2119.35241563	Eh
Two Electron Energy	837.04985340	Eh
Potential Energy	-1369.67800457	Eh
Kinetic Energy	682.63583623	Eh
Virial Ratio	2.00645488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49270	0.37951	-0.11319
y	0.39581	0.49670	0.89252
z	-0.23219	0.29519	0.06301
μ [Debye]			2.29237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04216834	Eh
Dispersion correction	-0.00989428	Eh
Final Single Point Energy	-686.97491648	Eh
CPCM Dielectric	-0.13805784	Eh
Nuclear Repulsion	595.2603939	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF155_orca
O	-2.907007	-1.083254	-1.025983
H	-2.788921	-0.417714	-0.319438
H	-2.622931	-1.911562	-0.625533
H	2.130794	0.288425	-0.065296
H	0.210183	-0.343312	5.132984
H	1.660288	-1.957004	-3.324929
O	-2.201084	0.835329	0.843914
H	-1.675777	1.401794	0.251615
O	1.560286	0.952451	0.493477
H	0.977554	0.413086	1.180787
H	-2.817824	1.424605	1.290424
H	0.893253	1.389010	-0.133135
O	0.425629	0.444676	4.624218
H	1.377114	0.539553	4.738151
O	2.956422	-0.627519	-0.872027
H	2.348048	-1.145187	-1.463915
O	1.283401	-1.965102	-2.438933
H	0.497083	-1.381618	-2.497866
O	0.054610	-0.283050	2.045738
H	-0.813558	0.072684	1.770081
H	0.181005	0.001181	2.981127
O	-0.852229	-0.255317	-2.524600
H	-1.162038	-0.072855	-3.417964
H	-1.636879	-0.610489	-2.032674
O	-0.310559	1.880910	-1.007600
H	-0.181548	2.694001	-1.507840
H	-0.488497	1.163551	-1.665171
H	3.344233	-1.276907	-0.275073

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	0.962888
O1	H2	0.977800
H4	O9	1.038575
H5	O13	0.962385
H6	O17	0.962859
O7	H8	0.973472
O7	H11	0.962801
O9	H10	1.050184
O9	H12	1.013982
O13	H14	0.962967
O15	H16	0.994198
O15	H28	0.963564
O17	H18	0.980929
O19	H21	0.985756
O19	H20	0.977880
O22	H23	0.963002
O22	H24	0.991874
O25	H26	0.963328
O25	H27	0.989275

Solvation input


CPCM Dielectric	-0.13809961Eh
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	-687.04217640	Eh
Nuclear Repulsion	595.28019477	Eh
Electronic Energy	-1282.32237117	Eh
One Electron Energy	-2119.38638548	Eh
Two Electron Energy	837.06401431	Eh
Potential Energy	-1369.68141147	Eh
Kinetic Energy	682.63923507	Eh
Virial Ratio	2.00644988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48674	0.37839	-0.10836
y	0.40054	0.49179	0.89233
z	-0.22784	0.29758	0.06974
μ [Debye]			2.29165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0421764	Eh
Dispersion correction	-0.00989547	Eh
Final Single Point Energy	-686.97494508	Eh
CPCM Dielectric	-0.13809961	Eh
Nuclear Repulsion	595.28019477	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF155_orca
O	-2.904713	-1.079594	-1.026636
H	-2.787531	-0.416149	-0.317899
H	-2.618832	-1.908684	-0.629667
H	2.135052	0.287425	-0.060068
H	0.208883	-0.339817	5.134718
H	1.659502	-1.954690	-3.326887
O	-2.197580	0.835321	0.847630
H	-1.674403	1.401117	0.252888
O	1.556899	0.948895	0.493872
H	0.974525	0.407372	1.180371
H	-2.814826	1.424629	1.293551
H	0.891540	1.380189	-0.137818
O	0.424459	0.449232	4.626597
H	1.375828	0.544285	4.742101
O	2.955709	-0.626621	-0.873469
H	2.345688	-1.148020	-1.460729
O	1.283302	-1.963904	-2.441011
H	0.496452	-1.381028	-2.499315
O	0.054966	-0.285943	2.049886
H	-0.813618	0.069647	1.774745
H	0.182354	0.000528	2.984744
O	-0.853116	-0.253036	-2.530259
H	-1.163974	-0.072812	-3.423854
H	-1.635876	-0.610128	-2.036576
O	-0.312151	1.879332	-1.009103
H	-0.182631	2.692866	-1.508277
H	-0.493780	1.163620	-1.667614
H	3.348924	-1.273680	-0.277401

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	0.962654
O1	H2	0.977854
H4	O9	1.038582
H5	O13	0.962943
H6	O17	0.962490
O7	H8	0.973426
O7	H11	0.962872
O9	H10	1.050565
O9	H12	1.013780
O13	H14	0.963057
O15	H16	0.994413
O15	H28	0.963639
O17	H18	0.980957
O19	H21	0.986029
O19	H20	0.978052
O22	H23	0.963133
O22	H24	0.991943
O25	H26	0.963217
O25	H27	0.989378

Solvation input


CPCM Dielectric	-0.13796228Eh
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	-687.04210974	Eh
Nuclear Repulsion	595.24682748	Eh
Electronic Energy	-1282.28893722	Eh
One Electron Energy	-2119.32467999	Eh
Two Electron Energy	837.03574277	Eh
Potential Energy	-1369.67896651	Eh
Kinetic Energy	682.63685677	Eh
Virial Ratio	2.00645329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48238	0.37766	-0.10472
y	0.38880	0.48756	0.87636
z	-0.22606	0.29805	0.07198
μ [Debye]			2.25082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04210974	Eh
Dispersion correction	-0.00989435	Eh
Final Single Point Energy	-686.9748802	Eh
CPCM Dielectric	-0.13796228	Eh
Nuclear Repulsion	595.24682748	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF155_orca
O	-2.905778	-1.078179	-1.027370
H	-2.787014	-0.418540	-0.315208
H	-2.620405	-1.908892	-0.633414
H	2.130987	0.286403	-0.063371
H	0.207846	-0.338527	5.136655
H	1.657787	-1.956637	-3.328962
O	-2.196903	0.834312	0.847567
H	-1.673671	1.399795	0.252663
O	1.557644	0.948356	0.494329
H	0.975609	0.406411	1.181049
H	-2.814455	1.423836	1.292856
H	0.891461	1.383642	-0.133927
O	0.425069	0.450422	4.628187
H	1.376325	0.547688	4.742409
O	2.956404	-0.627011	-0.872232
H	2.350599	-1.146350	-1.466368
O	1.283858	-1.962953	-2.442519
H	0.496579	-1.380398	-2.501006
O	0.055205	-0.285990	2.050919
H	-0.813910	0.068508	1.774517
H	0.182180	0.001150	2.985849
O	-0.853021	-0.253035	-2.530001
H	-1.164125	-0.072440	-3.423632
H	-1.636183	-0.609356	-2.036299
O	-0.311990	1.879002	-1.008340
H	-0.183963	2.692304	-1.508070
H	-0.490115	1.162510	-1.667021
H	3.345034	-1.275693	-0.274752

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	0.962665
O1	H2	0.977959
H4	O9	1.038236
H5	O13	0.963414
H6	O17	0.962104
O7	H8	0.973372
O7	H11	0.962908
O9	H10	1.050739
O9	H12	1.013893
O13	H14	0.963014
O15	H16	0.994842
O15	H28	0.963745
O17	H18	0.981121
O19	H21	0.986238
O19	H20	0.978482
O22	H23	0.963315
O22	H24	0.991992
O25	H26	0.963110
O25	H27	0.989419

Solvation input


CPCM Dielectric	-0.13792080Eh
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	-687.04217332	Eh
Nuclear Repulsion	595.20062717	Eh
Electronic Energy	-1282.24280049	Eh
One Electron Energy	-2119.23559915	Eh
Two Electron Energy	836.99279866	Eh
Potential Energy	-1369.67634030	Eh
Kinetic Energy	682.63416698	Eh
Virial Ratio	2.00645735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48936	0.37700	-0.11236
y	0.38559	0.48732	0.87291
z	-0.23388	0.29837	0.06450
μ [Debye]			2.24308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04217332	Eh
Dispersion correction	-0.0098934	Eh
Final Single Point Energy	-686.97493457	Eh
CPCM Dielectric	-0.1379208	Eh
Nuclear Repulsion	595.20062717	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF155_orca
O	-2.905288	-1.078845	-1.028890
H	-2.784847	-0.416957	-0.319246
H	-2.622297	-1.908707	-0.631470
H	2.130068	0.284765	-0.062352
H	0.207466	-0.334461	5.140179
H	1.662699	-1.953780	-3.328873
O	-2.196423	0.832220	0.847985
H	-1.670874	1.397926	0.255254
O	1.556948	0.947420	0.494844
H	0.975745	0.407421	1.184019
H	-2.812662	1.422267	1.294316
H	0.890204	1.381710	-0.133310
O	0.424800	0.452384	4.629013
H	1.376039	0.550803	4.742118
O	2.954703	-0.628029	-0.873245
H	2.345514	-1.148228	-1.463036
O	1.282390	-1.963468	-2.444867
H	0.496855	-1.378971	-2.506282
O	0.055804	-0.287161	2.052000
H	-0.813084	0.067895	1.775531
H	0.183071	0.000310	2.986750
O	-0.853462	-0.253330	-2.531637
H	-1.164288	-0.070655	-3.424872
H	-1.637707	-0.607770	-2.038334
O	-0.312849	1.877484	-1.008466
H	-0.183137	2.691421	-1.506862
H	-0.491488	1.162388	-1.668555
H	3.347149	-1.275709	-0.277196

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	0.962651
O1	H2	0.977853
H4	O9	1.038290
H5	O13	0.963146
H6	O17	0.962390
O7	H8	0.973424
O7	H11	0.962869
O9	H10	1.050884
O9	H12	1.013772
O13	H14	0.962982
O15	H16	0.994772
O15	H28	0.963731
O17	H18	0.981057
O19	H21	0.986202
O19	H20	0.978502
O22	H23	0.963251
O22	H24	0.991976
O25	H26	0.963181
O25	H27	0.989440

Solvation input


CPCM Dielectric	-0.13800334Eh
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	-687.04219064	Eh
Nuclear Repulsion	595.19288248	Eh
Electronic Energy	-1282.23507312	Eh
One Electron Energy	-2119.21738387	Eh
Two Electron Energy	836.98231075	Eh
Potential Energy	-1369.67665278	Eh
Kinetic Energy	682.63446214	Eh
Virial Ratio	2.00645694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47942	0.37741	-0.10201
y	0.40168	0.48785	0.88953
z	-0.22409	0.30025	0.07617
μ [Debye]			2.28404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04219064	Eh
Dispersion correction	-0.00989351	Eh
Final Single Point Energy	-686.974942	Eh
CPCM Dielectric	-0.13800334	Eh
Nuclear Repulsion	595.19288248	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF155_orca
O	-2.905288	-1.078845	-1.028890
H	-2.784847	-0.416957	-0.319246
H	-2.622297	-1.908707	-0.631470
H	2.130068	0.284765	-0.062352
H	0.207466	-0.334461	5.140179
H	1.662699	-1.953780	-3.328873
O	-2.196423	0.832220	0.847985
H	-1.670874	1.397926	0.255254
O	1.556948	0.947420	0.494844
H	0.975745	0.407421	1.184019
H	-2.812662	1.422267	1.294316
H	0.890204	1.381710	-0.133310
O	0.424800	0.452384	4.629013
H	1.376039	0.550803	4.742118
O	2.954703	-0.628029	-0.873245
H	2.345514	-1.148228	-1.463036
O	1.282390	-1.963468	-2.444867
H	0.496855	-1.378971	-2.506282
O	0.055804	-0.287161	2.052000
H	-0.813084	0.067895	1.775531
H	0.183071	0.000310	2.986750
O	-0.853462	-0.253330	-2.531637
H	-1.164288	-0.070655	-3.424872
H	-1.637707	-0.607770	-2.038334
O	-0.312849	1.877484	-1.008466
H	-0.183137	2.691421	-1.506862
H	-0.491488	1.162388	-1.668555
H	3.347149	-1.275709	-0.277196

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	0.962651
O1	H2	0.977853
H4	O9	1.038290
H5	O13	0.963146
H6	O17	0.962390
O7	H8	0.973424
O7	H11	0.962869
O9	H10	1.050884
O9	H12	1.013772
O13	H14	0.962982
O15	H16	0.994772
O15	H28	0.963731
O17	H18	0.981057
O19	H21	0.986202
O19	H20	0.978502
O22	H23	0.963251
O22	H24	0.991976
O25	H26	0.963181
O25	H27	0.989440

Solvation input


CPCM Dielectric	-0.13799348Eh
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	-687.04221382	Eh
Nuclear Repulsion	595.19288248	Eh
Electronic Energy	-1282.23509630	Eh
One Electron Energy	-2119.21765557	Eh
Two Electron Energy	836.98255928	Eh
Potential Energy	-1369.67683611	Eh
Kinetic Energy	682.63462229	Eh
Virial Ratio	2.00645674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47942	0.37725	-0.10217
y	0.40168	0.48728	0.88896
z	-0.22409	0.30023	0.07614
μ [Debye]			2.28264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04221382	Eh
Dispersion correction	-0.00989351	Eh
Final Single Point Energy	-686.97496517	Eh
CPCM Dielectric	-0.13799348	Eh
Nuclear Repulsion	595.19288248	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