/9H2O/9Agua-solo/basicity/water CONF28

Title:	/9H2O/9Agua-solo/basicity/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497420
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 CONF28_orca
O	-2.394925	-1.208472	-0.588415
H	-2.636961	-0.279626	-0.358334
H	-3.217480	-1.707983	-0.600099
H	2.121126	1.106178	0.670671
H	0.916810	-1.881256	0.044157
H	-1.223975	-1.662766	0.535656
O	-2.786050	1.400565	-0.032879
H	-3.442601	1.734322	-0.652435
O	1.317786	1.704664	0.928341
H	0.762677	1.190570	1.637996
H	-1.931516	1.689342	-0.403214
H	0.728461	1.796992	0.099453
O	1.615304	-1.766368	-0.639626
H	1.955232	-2.648717	-0.821634
O	3.218128	0.172077	0.291368
H	2.719743	-0.603203	-0.063974
O	-0.447789	-1.815435	1.130760
H	-0.628686	-2.635152	1.603092
O	-0.053708	0.406640	2.594279
H	0.506901	0.163618	3.339766
H	-0.239171	-0.441601	2.123209
O	-0.223169	-0.482918	-2.334514
H	0.484803	-0.971217	-1.872467
H	-1.038938	-0.831523	-1.937666
O	-0.232323	1.852253	-1.091813
H	-0.047337	2.568201	-1.709952
H	-0.183125	1.003002	-1.614277
H	3.672316	0.550716	-0.469744

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	0.962416
O1	H2	0.987053
H4	O9	1.034376
H5	O13	0.984201
H6	O17	0.989910
O7	H11	0.975074
O7	H8	0.962446
O9	H10	1.037328
O9	H12	1.021217
O13	H14	0.962921
O15	H28	0.963818
O15	H16	0.987783
O17	H18	0.963202
O19	H20	0.963895
O19	H21	0.987834
O22	H24	0.971850
O22	H23	0.976293
O25	H27	0.998307
O25	H26	0.963793

Solvation input


CPCM Dielectric	-0.13944164Eh
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	-687.05213992	Eh
Nuclear Repulsion	632.40003825	Eh
Electronic Energy	-1319.45217817	Eh
One Electron Energy	-2192.70048581	Eh
Two Electron Energy	873.24830765	Eh
Potential Energy	-1369.66425622	Eh
Kinetic Energy	682.61211630	Eh
Virial Ratio	2.00650446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62017	0.58940	-0.03077
y	-1.99801	0.40181	-1.59620
z	-0.82177	0.43522	-0.38655
μ [Debye]			4.17522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05213992	Eh
Dispersion correction	-0.01113746	Eh
Final Single Point Energy	-686.98043709	Eh
CPCM Dielectric	-0.13944164	Eh
Nuclear Repulsion	632.40003825	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF28_orca
O	-2.393500	-1.209077	-0.587130
H	-2.637084	-0.279204	-0.361106
H	-3.215628	-1.709164	-0.603124
H	2.122141	1.107546	0.667954
H	0.915891	-1.881709	0.044587
H	-1.222648	-1.663842	0.535319
O	-2.790278	1.400304	-0.035555
H	-3.441330	1.731907	-0.661880
O	1.318582	1.704630	0.928715
H	0.766464	1.188610	1.639312
H	-1.931911	1.692666	-0.396970
H	0.726957	1.796380	0.101241
O	1.614457	-1.766700	-0.639141
H	1.953125	-2.649103	-0.822882
O	3.218081	0.171622	0.290166
H	2.719310	-0.603504	-0.065097
O	-0.447432	-1.814948	1.132197
H	-0.628908	-2.633850	1.605605
O	-0.052046	0.407263	2.596036
H	0.508936	0.162437	3.340593
H	-0.240105	-0.440233	2.124330
O	-0.222995	-0.482742	-2.333833
H	0.484756	-0.970112	-1.871155
H	-1.039076	-0.829919	-1.936795
O	-0.233371	1.852201	-1.090485
H	-0.048023	2.568533	-1.708047
H	-0.185437	1.003345	-1.613967
H	3.672628	0.549506	-0.471146

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	0.962412
O1	H2	0.987463
H4	O9	1.034511
H5	O13	0.984228
H6	O17	0.989978
O7	H11	0.976161
O7	H8	0.962347
O9	H10	1.037333
O9	H12	1.021348
O13	H14	0.962856
O15	H28	0.963849
O15	H16	0.987828
O17	H18	0.963145
O19	H20	0.963849
O19	H21	0.987989
O22	H24	0.971679
O22	H23	0.975967
O25	H27	0.998443
O25	H26	0.963778

Solvation input


CPCM Dielectric	-0.13945002Eh
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	-687.05208943	Eh
Nuclear Repulsion	632.35136250	Eh
Electronic Energy	-1319.40345194	Eh
One Electron Energy	-2192.59927518	Eh
Two Electron Energy	873.19582325	Eh
Potential Energy	-1369.66139168	Eh
Kinetic Energy	682.60930224	Eh
Virial Ratio	2.00650854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61563	0.58923	-0.02640
y	-1.99690	0.40212	-1.59477
z	-0.83067	0.43503	-0.39564
μ [Debye]			4.17701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05208943	Eh
Dispersion correction	-0.0111368	Eh
Final Single Point Energy	-686.98038307	Eh
CPCM Dielectric	-0.13945002	Eh
Nuclear Repulsion	632.3513625	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF28_orca
O	-2.392806	-1.208692	-0.588159
H	-2.636280	-0.279222	-0.359858
H	-3.214653	-1.709216	-0.603833
H	2.122450	1.106623	0.670598
H	0.915474	-1.881629	0.044750
H	-1.223410	-1.662489	0.536315
O	-2.789748	1.400626	-0.036814
H	-3.444911	1.730896	-0.659524
O	1.318906	1.704679	0.929472
H	0.765192	1.189969	1.639781
H	-1.933924	1.691445	-0.405403
H	0.728442	1.795661	0.101072
O	1.613743	-1.766973	-0.639369
H	1.952529	-2.649400	-0.822687
O	3.217821	0.171252	0.289261
H	2.718848	-0.603790	-0.065942
O	-0.447566	-1.814970	1.132127
H	-0.629514	-2.633841	1.605394
O	-0.051288	0.406618	2.596888
H	0.509991	0.163541	3.341791
H	-0.237042	-0.441575	2.125544
O	-0.222975	-0.481937	-2.333360
H	0.484784	-0.969852	-1.871368
H	-1.039147	-0.829608	-1.937006
O	-0.232942	1.852608	-1.089559
H	-0.047588	2.568884	-1.707171
H	-0.184389	1.003645	-1.612865
H	3.671571	0.549576	-0.472326

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	0.962394
O1	H2	0.987581
H4	O9	1.034587
H5	O13	0.984248
H6	O17	0.990039
O7	H11	0.976150
O7	H8	0.962333
O9	H10	1.037335
O9	H12	1.021358
O13	H14	0.962839
O15	H28	0.963864
O15	H16	0.987843
O17	H18	0.963139
O19	H20	0.963847
O19	H21	0.987978
O22	H24	0.971652
O22	H23	0.975920
O25	H27	0.998471
O25	H26	0.963770

Solvation input


CPCM Dielectric	-0.13944449Eh
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	-687.05217437	Eh
Nuclear Repulsion	632.36771901	Eh
Electronic Energy	-1319.41989338	Eh
One Electron Energy	-2192.63613477	Eh
Two Electron Energy	873.21624139	Eh
Potential Energy	-1369.66202292	Eh
Kinetic Energy	682.60984855	Eh
Virial Ratio	2.00650785

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61986	0.58897	-0.03089
y	-1.99860	0.40188	-1.59673
z	-0.82941	0.43580	-0.39362
μ [Debye]			4.18079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05217437	Eh
Dispersion correction	-0.01113661	Eh
Final Single Point Energy	-686.98044857	Eh
CPCM Dielectric	-0.13944449	Eh
Nuclear Repulsion	632.36771901	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF28_orca
O	-2.392089	-1.208816	-0.588561
H	-2.636268	-0.279538	-0.360727
H	-3.213564	-1.709904	-0.604379
H	2.122107	1.106092	0.669578
H	0.914892	-1.881710	0.044995
H	-1.223711	-1.661626	0.537357
O	-2.791987	1.399731	-0.040390
H	-3.444340	1.731015	-0.665606
O	1.319585	1.704802	0.930026
H	0.766046	1.190353	1.640602
H	-1.934771	1.690478	-0.404926
H	0.728026	1.797288	0.102558
O	1.612939	-1.767108	-0.639403
H	1.951683	-2.649555	-0.822842
O	3.217458	0.171076	0.287956
H	2.718322	-0.604267	-0.066352
O	-0.447624	-1.814202	1.132901
H	-0.629284	-2.633257	1.606029
O	-0.049038	0.406372	2.598507
H	0.512701	0.161776	3.342589
H	-0.236853	-0.441054	2.126712
O	-0.223478	-0.480819	-2.332745
H	0.484652	-0.969143	-1.871459
H	-1.039443	-0.829452	-1.936600
O	-0.233725	1.852896	-1.087810
H	-0.048363	2.569039	-1.705596
H	-0.183497	1.003735	-1.610623
H	3.671210	0.548587	-0.474022

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	0.962372
O1	H2	0.987466
H4	O9	1.034567
H5	O13	0.984278
H6	O17	0.990082
O7	H11	0.975828
O7	H8	0.962397
O9	H10	1.037295
O9	H12	1.021371
O13	H14	0.962866
O15	H28	0.963855
O15	H16	0.987840
O17	H18	0.963173
O19	H20	0.963865
O19	H21	0.987925
O22	H24	0.971738
O22	H23	0.976060
O25	H27	0.998464
O25	H26	0.963784

Solvation input


CPCM Dielectric	-0.13939571Eh
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	-687.05219005	Eh
Nuclear Repulsion	632.37242104	Eh
Electronic Energy	-1319.42461110	Eh
One Electron Energy	-2192.64379197	Eh
Two Electron Energy	873.21918087	Eh
Potential Energy	-1369.66276974	Eh
Kinetic Energy	682.61057968	Eh
Virial Ratio	2.00650680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61700	0.58890	-0.02810
y	-2.00049	0.40192	-1.59856
z	-0.82938	0.43626	-0.39313
μ [Debye]			4.18490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05219005	Eh
Dispersion correction	-0.01113702	Eh
Final Single Point Energy	-686.98044834	Eh
CPCM Dielectric	-0.13939571	Eh
Nuclear Repulsion	632.37242104	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF28_orca
O	-2.390369	-1.208957	-0.587946
H	-2.636628	-0.279222	-0.364203
H	-3.211301	-1.710798	-0.607546
H	2.123562	1.105894	0.669220
H	0.913685	-1.882266	0.045862
H	-1.222819	-1.661357	0.538062
O	-2.795191	1.399338	-0.046171
H	-3.446422	1.727146	-0.674518
O	1.321149	1.704179	0.931087
H	0.769355	1.189228	1.642538
H	-1.937741	1.691487	-0.408606
H	0.728256	1.795882	0.104449
O	1.611522	-1.767787	-0.638832
H	1.949110	-2.650402	-0.823650
O	3.217277	0.170248	0.285398
H	2.717317	-0.604621	-0.068832
O	-0.447576	-1.813352	1.134912
H	-0.629985	-2.631903	1.608651
O	-0.045808	0.406029	2.601210
H	0.515947	0.161726	3.345401
H	-0.233400	-0.441459	2.129611
O	-0.223548	-0.479225	-2.331584
H	0.484166	-0.967361	-1.869361
H	-1.039883	-0.826914	-1.935086
O	-0.234621	1.853566	-1.084713
H	-0.048481	2.570515	-1.701352
H	-0.186597	1.005324	-1.609389
H	3.670651	0.547763	-0.476789

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	0.962371
O1	H2	0.987477
H4	O9	1.034595
H5	O13	0.984321
H6	O17	0.990118
O7	H11	0.975669
O7	H8	0.962486
O9	H10	1.037214
O9	H12	1.021402
O13	H14	0.962877
O15	H28	0.963844
O15	H16	0.987857
O17	H18	0.963186
O19	H20	0.963884
O19	H21	0.987842
O22	H24	0.971854
O22	H23	0.976108
O25	H26	0.963799
O25	H27	0.998552

Solvation input


CPCM Dielectric	-0.13942892Eh
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	-687.05220467	Eh
Nuclear Repulsion	632.36554038	Eh
Electronic Energy	-1319.41774505	Eh
One Electron Energy	-2192.62986802	Eh
Two Electron Energy	873.21212297	Eh
Potential Energy	-1369.66312371	Eh
Kinetic Energy	682.61091904	Eh
Virial Ratio	2.00650632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61901	0.58871	-0.03030
y	-2.00083	0.40158	-1.59926
z	-0.83675	0.43640	-0.40035
μ [Debye]			4.19113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05220467	Eh
Dispersion correction	-0.01113645	Eh
Final Single Point Energy	-686.9804349	Eh
CPCM Dielectric	-0.13942892	Eh
Nuclear Repulsion	632.36554038	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF28_orca
O	-2.389696	-1.209294	-0.589067
H	-2.636313	-0.279951	-0.363438
H	-3.210378	-1.711516	-0.608924
H	2.124232	1.106140	0.668558
H	0.913003	-1.882100	0.046160
H	-1.222878	-1.660733	0.538809
O	-2.797629	1.398952	-0.050194
H	-3.448837	1.726094	-0.678773
O	1.322053	1.704164	0.932049
H	0.771504	1.188531	1.643947
H	-1.939847	1.691902	-0.412173
H	0.728060	1.796374	0.106174
O	1.610579	-1.768150	-0.638889
H	1.948019	-2.650879	-0.823269
O	3.217016	0.169789	0.283994
H	2.716868	-0.605243	-0.069720
O	-0.447656	-1.812844	1.135673
H	-0.630218	-2.631279	1.609492
O	-0.043657	0.405885	2.603262
H	0.519042	0.160407	3.346323
H	-0.232808	-0.440960	2.130966
O	-0.223618	-0.477867	-2.330607
H	0.483744	-0.967117	-1.869207
H	-1.040047	-0.825863	-1.934582
O	-0.234884	1.854239	-1.083057
H	-0.048815	2.571001	-1.699909
H	-0.185011	1.005728	-1.607183
H	3.669822	0.547244	-0.478567

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	0.962362
O1	H2	0.987627
H4	O9	1.034675
H5	O13	0.984322
H6	O17	0.990128
O7	H11	0.976032
O7	H8	0.962396
O9	H10	1.037198
O9	H12	1.021469
O13	H14	0.962846
O15	H28	0.963849
O15	H16	0.987895
O17	H18	0.963156
O19	H20	0.963862
O19	H21	0.987921
O22	H24	0.971850
O22	H23	0.976021
O25	H26	0.963782
O25	H27	0.998582

Solvation input


CPCM Dielectric	-0.13940824Eh
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	-687.05223455	Eh
Nuclear Repulsion	632.32791474	Eh
Electronic Energy	-1319.38014929	Eh
One Electron Energy	-2192.55464515	Eh
Two Electron Energy	873.17449586	Eh
Potential Energy	-1369.66239922	Eh
Kinetic Energy	682.61016467	Eh
Virial Ratio	2.00650748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61815	0.58914	-0.02900
y	-2.00302	0.40140	-1.60162
z	-0.83622	0.43748	-0.39874
μ [Debye]			4.19591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05223455	Eh
Dispersion correction	-0.01113527	Eh
Final Single Point Energy	-686.98045192	Eh
CPCM Dielectric	-0.13940824	Eh
Nuclear Repulsion	632.32791474	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF28_orca
O	-2.389696	-1.209294	-0.589067
H	-2.636313	-0.279951	-0.363438
H	-3.210378	-1.711516	-0.608924
H	2.124232	1.106140	0.668558
H	0.913003	-1.882100	0.046160
H	-1.222878	-1.660733	0.538809
O	-2.797629	1.398952	-0.050194
H	-3.448837	1.726094	-0.678773
O	1.322053	1.704164	0.932049
H	0.771504	1.188531	1.643947
H	-1.939847	1.691902	-0.412173
H	0.728060	1.796374	0.106174
O	1.610579	-1.768150	-0.638889
H	1.948019	-2.650879	-0.823269
O	3.217016	0.169789	0.283994
H	2.716868	-0.605243	-0.069720
O	-0.447656	-1.812844	1.135673
H	-0.630218	-2.631279	1.609492
O	-0.043657	0.405885	2.603262
H	0.519042	0.160407	3.346323
H	-0.232808	-0.440960	2.130966
O	-0.223618	-0.477867	-2.330607
H	0.483744	-0.967117	-1.869207
H	-1.040047	-0.825863	-1.934582
O	-0.234884	1.854239	-1.083057
H	-0.048815	2.571001	-1.699909
H	-0.185011	1.005728	-1.607183
H	3.669822	0.547244	-0.478567

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	0.962362
O1	H2	0.987627
H4	O9	1.034675
H5	O13	0.984322
H6	O17	0.990128
O7	H11	0.976032
O7	H8	0.962396
O9	H10	1.037198
O9	H12	1.021469
O13	H14	0.962846
O15	H28	0.963849
O15	H16	0.987895
O17	H18	0.963156
O19	H20	0.963862
O19	H21	0.987921
O22	H24	0.971850
O22	H23	0.976021
O25	H26	0.963782
O25	H27	0.998582

Solvation input


CPCM Dielectric	-0.13941087Eh
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	-687.05223872	Eh
Nuclear Repulsion	632.32791474	Eh
Electronic Energy	-1319.38015347	Eh
One Electron Energy	-2192.55463669	Eh
Two Electron Energy	873.17448322	Eh
Potential Energy	-1369.66230203	Eh
Kinetic Energy	682.61006330	Eh
Virial Ratio	2.00650763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61815	0.58898	-0.02916
y	-2.00302	0.40136	-1.60166
z	-0.83622	0.43764	-0.39859
μ [Debye]			4.19593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05223872	Eh
Dispersion correction	-0.01113527	Eh
Final Single Point Energy	-686.98045609	Eh
CPCM Dielectric	-0.13941087	Eh
Nuclear Repulsion	632.32791474	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