/9H2O/9Agua-solo/basicity/water CONF34

Title:	/9H2O/9Agua-solo/basicity/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497426
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 CONF34_orca
O	-3.454287	-1.074132	0.118644
H	-3.966391	-1.237451	0.921439
H	-3.230608	-0.121429	0.159207
H	2.072800	0.976426	0.760550
H	2.027320	-1.170379	-1.758021
H	-1.887727	-1.665448	0.436129
O	-2.508004	1.494258	0.353048
H	-3.047822	2.286948	0.268154
O	1.208113	1.566541	0.850358
H	0.537849	1.098507	1.478859
H	-1.801929	1.584585	-0.311046
H	0.736410	1.592838	-0.047929
O	2.998424	-1.042813	-1.721676
H	3.368129	-1.932245	-1.685489
O	3.250701	0.165562	0.625378
H	4.025612	0.737776	0.601819
O	-0.931192	-1.844886	0.615743
H	-0.884795	-2.755906	0.923504
O	-0.579576	0.404432	2.234239
H	-1.347147	0.872418	1.862021
H	-0.633728	-0.477854	1.811167
O	0.253305	-1.161213	-1.694124
H	-0.216914	-1.584193	-2.421212
H	-0.151902	-1.510822	-0.862586
O	-0.191154	1.458434	-1.305128
H	0.074292	1.998362	-2.057248
H	-0.061030	0.516167	-1.572905
H	3.210601	-0.284865	-0.262082

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	0.979449
O1	H2	0.966128
H4	O9	1.050707
H5	O13	0.980121
H6	O17	0.989656
O7	H11	0.973510
O7	H8	0.962792
O9	H10	1.031176
O9	H12	1.014946
O13	H14	0.963888
O15	H28	0.996031
O15	H16	0.963572
O17	H18	0.962719
O19	H20	0.972997
O19	H21	0.979975
O22	H24	0.988875
O22	H23	0.963678
O25	H27	0.988182
O25	H26	0.963155

Solvation input


CPCM Dielectric	-0.13587509Eh
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	-687.04835769	Eh
Nuclear Repulsion	620.76432148	Eh
Electronic Energy	-1307.81267917	Eh
One Electron Energy	-2169.50091842	Eh
Two Electron Energy	861.68823925	Eh
Potential Energy	-1369.63220212	Eh
Kinetic Energy	682.58384443	Eh
Virial Ratio	2.00654061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05453	0.48480	-0.56973
y	-0.83150	0.51772	-0.31378
z	-1.58588	0.10148	-1.48440
μ [Debye]			4.11935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04835769	Eh
Dispersion correction	-0.01090379	Eh
Final Single Point Energy	-686.977281	Eh
CPCM Dielectric	-0.13587509	Eh
Nuclear Repulsion	620.76432148	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF34_orca
O	-3.450446	-1.073506	0.115896
H	-3.958552	-1.243223	0.916134
H	-3.233112	-0.119307	0.161610
H	2.074459	0.982583	0.755068
H	2.025391	-1.163834	-1.757469
H	-1.885051	-1.664067	0.435279
O	-2.506491	1.495154	0.354349
H	-3.046830	2.286878	0.269074
O	1.206479	1.566037	0.852327
H	0.541926	1.083960	1.475306
H	-1.800501	1.585041	-0.309840
H	0.735241	1.595559	-0.046025
O	2.996529	-1.041369	-1.719611
H	3.359108	-1.931614	-1.669415
O	3.251203	0.167692	0.625620
H	4.023835	0.742168	0.583442
O	-0.929066	-1.846303	0.616949
H	-0.885160	-2.758248	0.922792
O	-0.580456	0.403451	2.233205
H	-1.346962	0.874590	1.863491
H	-0.636418	-0.476311	1.805787
O	0.253075	-1.158130	-1.693145
H	-0.214374	-1.583517	-2.419762
H	-0.153405	-1.508128	-0.863258
O	-0.190468	1.459857	-1.305038
H	0.074902	1.998202	-2.058754
H	-0.063321	0.516321	-1.571036
H	3.207809	-0.300318	-0.252167

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	0.979704
O1	H2	0.962993
H4	O9	1.050365
H5	O13	0.979561
H6	O17	0.990011
O7	H11	0.973472
O7	H8	0.962323
O9	H10	1.030598
O9	H12	1.014876
O13	H14	0.962559
O15	H28	0.995704
O15	H16	0.963723
O17	H18	0.962866
O19	H20	0.972724
O19	H21	0.979693
O22	H24	0.988148
O22	H23	0.963034
O25	H27	0.988525
O25	H26	0.963496

Solvation input


CPCM Dielectric	-0.13618478Eh
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	-687.04852012	Eh
Nuclear Repulsion	621.02935586	Eh
Electronic Energy	-1308.07787599	Eh
One Electron Energy	-2169.99387293	Eh
Two Electron Energy	861.91599694	Eh
Potential Energy	-1369.64638990	Eh
Kinetic Energy	682.59786978	Eh
Virial Ratio	2.00652016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06490	0.48061	-0.58429
y	-0.84874	0.51523	-0.33351
z	-1.59636	0.09899	-1.49737
μ [Debye]			4.17254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04852012	Eh
Dispersion correction	-0.01091547	Eh
Final Single Point Energy	-686.97740054	Eh
CPCM Dielectric	-0.13618478	Eh
Nuclear Repulsion	621.02935586	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF34_orca
O	-3.442876	-1.072725	0.108977
H	-3.944418	-1.251386	0.907700
H	-3.231859	-0.117080	0.161460
H	2.065315	0.965512	0.759399
H	2.020631	-1.157828	-1.753917
H	-1.881269	-1.662818	0.431064
O	-2.503655	1.497260	0.358208
H	-3.045093	2.287559	0.272358
O	1.208670	1.564680	0.853848
H	0.537655	1.095127	1.478527
H	-1.797938	1.586553	-0.306333
H	0.739369	1.594282	-0.045466
O	2.992783	-1.047544	-1.715688
H	3.340311	-1.940887	-1.633228
O	3.255282	0.167899	0.620916
H	4.016653	0.756417	0.556798
O	-0.926457	-1.849117	0.617342
H	-0.886693	-2.762002	0.921550
O	-0.577209	0.396909	2.228824
H	-1.344321	0.872125	1.866223
H	-0.634798	-0.478526	1.792932
O	0.251493	-1.151230	-1.692170
H	-0.212474	-1.581857	-2.417137
H	-0.152484	-1.504007	-0.863311
O	-0.189420	1.463000	-1.303945
H	0.074513	1.999756	-2.059736
H	-0.065001	0.518114	-1.568348
H	3.202619	-0.298572	-0.256045

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	0.980071
O1	H2	0.959908
H4	O9	1.049649
H5	O13	0.979134
H6	O17	0.990491
O7	H11	0.973460
O7	H8	0.961820
O9	H10	1.030032
O9	H12	1.014833
O13	H14	0.962100
O15	H28	0.994701
O15	H16	0.964443
O17	H18	0.963059
O19	H20	0.972507
O19	H21	0.979645
O22	H24	0.987247
O22	H23	0.962436
O25	H27	0.989039
O25	H26	0.963840

Solvation input


CPCM Dielectric	-0.13675017Eh
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	-687.04867805	Eh
Nuclear Repulsion	621.48060415	Eh
Electronic Energy	-1308.52928220	Eh
One Electron Energy	-2170.83269026	Eh
Two Electron Energy	862.30340806	Eh
Potential Energy	-1369.66280993	Eh
Kinetic Energy	682.61413188	Eh
Virial Ratio	2.00649642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11188	0.47132	-0.64057
y	-0.83909	0.51089	-0.32820
z	-1.58546	0.09711	-1.48835
μ [Debye]			4.20221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04867805	Eh
Dispersion correction	-0.01093789	Eh
Final Single Point Energy	-686.97743971	Eh
CPCM Dielectric	-0.13675017	Eh
Nuclear Repulsion	621.48060415	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF34_orca
O	-3.440045	-1.072964	0.105804
H	-3.941309	-1.252704	0.905921
H	-3.227798	-0.117761	0.158770
H	2.069749	0.975624	0.756023
H	2.017954	-1.159157	-1.752448
H	-1.880473	-1.663144	0.428875
O	-2.503730	1.498064	0.359501
H	-3.045408	2.288410	0.273929
O	1.207542	1.565941	0.854048
H	0.540401	1.087430	1.476666
H	-1.797664	1.587957	-0.304620
H	0.738134	1.595924	-0.045153
O	2.990693	-1.052139	-1.713048
H	3.334605	-1.946591	-1.623275
O	3.254442	0.168587	0.620023
H	4.015842	0.756250	0.554948
O	-0.925976	-1.848771	0.617540
H	-0.886308	-2.761546	0.921967
O	-0.576602	0.394459	2.228205
H	-1.343695	0.869845	1.865654
H	-0.635461	-0.482042	1.793997
O	0.250241	-1.148928	-1.692219
H	-0.213803	-1.580722	-2.416797
H	-0.151021	-1.503377	-0.862555
O	-0.190282	1.464021	-1.303904
H	0.073244	2.001338	-2.059246
H	-0.063689	0.519488	-1.568624
H	3.199742	-0.293885	-0.259196

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	0.979932
O1	H2	0.961124
H4	O9	1.049516
H5	O13	0.979401
H6	O17	0.990513
O7	H11	0.973482
O7	H8	0.961969
O9	H10	1.030390
O9	H12	1.014793
O13	H14	0.962486
O15	H28	0.994936
O15	H16	0.964009
O17	H18	0.963020
O19	H20	0.972557
O19	H21	0.979926
O22	H24	0.987415
O22	H23	0.962703
O25	H27	0.989063
O25	H26	0.963689

Solvation input


CPCM Dielectric	-0.13689124Eh
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	-687.04868025	Eh
Nuclear Repulsion	621.59463168	Eh
Electronic Energy	-1308.64331193	Eh
One Electron Energy	-2171.05870528	Eh
Two Electron Energy	862.41539335	Eh
Potential Energy	-1369.66057693	Eh
Kinetic Energy	682.61189668	Eh
Virial Ratio	2.00649972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10590	0.46752	-0.63838
y	-0.83688	0.50893	-0.32795
z	-1.58454	0.09650	-1.48804
μ [Debye]			4.19923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04868025	Eh
Dispersion correction	-0.01094218	Eh
Final Single Point Energy	-686.97739698	Eh
CPCM Dielectric	-0.13689124	Eh
Nuclear Repulsion	621.59463168	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF34_orca
O	-3.435148	-1.072885	0.100858
H	-3.938448	-1.255112	0.901427
H	-3.222754	-0.118020	0.155646
H	2.071291	0.981148	0.755239
H	2.013557	-1.161745	-1.749015
H	-1.878947	-1.663058	0.427981
O	-2.503521	1.499288	0.361341
H	-3.045827	2.289593	0.276289
O	1.206603	1.567371	0.853994
H	0.540331	1.085571	1.476155
H	-1.797551	1.590217	-0.302765
H	0.737234	1.598006	-0.045167
O	2.986990	-1.057765	-1.707677
H	3.327559	-1.953113	-1.614443
O	3.256722	0.173085	0.620049
H	4.014924	0.763744	0.543921
O	-0.924522	-1.848646	0.617346
H	-0.885132	-2.761162	0.922253
O	-0.575190	0.390900	2.227431
H	-1.343749	0.864943	1.866032
H	-0.632306	-0.485961	1.792584
O	0.248421	-1.145894	-1.692562
H	-0.214724	-1.578231	-2.417930
H	-0.151357	-1.502373	-0.862594
O	-0.191175	1.466109	-1.303601
H	0.072554	2.002998	-2.058883
H	-0.066143	0.521446	-1.568810
H	3.199630	-0.300852	-0.254336

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	0.979735
O1	H2	0.963031
H4	O9	1.049331
H5	O13	0.979843
H6	O17	0.990570
O7	H11	0.973498
O7	H8	0.962243
O9	H10	1.031084
O9	H12	1.014759
O13	H14	0.962459
O15	H28	0.996205
O15	H16	0.964129
O17	H18	0.962915
O19	H20	0.972630
O19	H21	0.980428
O22	H24	0.987799
O22	H23	0.963108
O25	H27	0.989119
O25	H26	0.963459

Solvation input


CPCM Dielectric	-0.13693213Eh
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	-687.04882812	Eh
Nuclear Repulsion	621.70741203	Eh
Electronic Energy	-1308.75624014	Eh
One Electron Energy	-2171.28689889	Eh
Two Electron Energy	862.53065874	Eh
Potential Energy	-1369.65219508	Eh
Kinetic Energy	682.60336696	Eh
Virial Ratio	2.00651251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11336	0.46093	-0.65243
y	-0.84536	0.50680	-0.33856
z	-1.58772	0.09447	-1.49326
μ [Debye]			4.23047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04882812	Eh
Dispersion correction	-0.01094605	Eh
Final Single Point Energy	-686.97749488	Eh
CPCM Dielectric	-0.13693213	Eh
Nuclear Repulsion	621.70741203	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF34_orca
O	-3.427797	-1.073355	0.094988
H	-3.933516	-1.257808	0.894064
H	-3.217860	-0.118052	0.151439
H	2.071342	0.984736	0.754337
H	2.007459	-1.167021	-1.744121
H	-1.875009	-1.663034	0.425000
O	-2.503175	1.500440	0.363741
H	-3.046550	2.290251	0.279680
O	1.205339	1.567977	0.855130
H	0.540100	1.081269	1.475536
H	-1.797274	1.593491	-0.300122
H	0.735418	1.601746	-0.043724
O	2.981987	-1.069414	-1.701110
H	3.315659	-1.966278	-1.593996
O	3.259456	0.178510	0.615367
H	4.014844	0.771257	0.535342
O	-0.920854	-1.848968	0.617402
H	-0.882499	-2.761474	0.922361
O	-0.572788	0.385809	2.226370
H	-1.341614	0.860799	1.866851
H	-0.630357	-0.490533	1.789451
O	0.246151	-1.141868	-1.692993
H	-0.216239	-1.574161	-2.419027
H	-0.152587	-1.500031	-0.862918
O	-0.192414	1.469447	-1.302634
H	0.070744	2.006377	-2.058005
H	-0.067919	0.524728	-1.568329
H	3.199267	-0.295248	-0.259342

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	0.979727
O1	H2	0.963482
H4	O9	1.048947
H5	O13	0.980348
H6	O17	0.990960
O7	H11	0.973483
O7	H8	0.962353
O9	H10	1.031664
O9	H12	1.014842
O13	H14	0.962899
O15	H28	0.996587
O15	H16	0.963516
O17	H18	0.962880
O19	H20	0.972606
O19	H21	0.980912
O22	H24	0.988078
O22	H23	0.963227
O25	H27	0.989235
O25	H26	0.963396

Solvation input


CPCM Dielectric	-0.13704556Eh
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	-687.04891213	Eh
Nuclear Repulsion	621.92326509	Eh
Electronic Energy	-1308.97217721	Eh
One Electron Energy	-2171.71149253	Eh
Two Electron Energy	862.73931532	Eh
Potential Energy	-1369.65141643	Eh
Kinetic Energy	682.60250430	Eh
Virial Ratio	2.00651390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13067	0.45137	-0.67930
y	-0.83768	0.50450	-0.33318
z	-1.58538	0.09418	-1.49120
μ [Debye]			4.25031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04891213	Eh
Dispersion correction	-0.01095351	Eh
Final Single Point Energy	-686.97751345	Eh
CPCM Dielectric	-0.13704556	Eh
Nuclear Repulsion	621.92326509	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF34_orca
O	-3.427797	-1.073355	0.094988
H	-3.933516	-1.257808	0.894064
H	-3.217860	-0.118052	0.151439
H	2.071342	0.984736	0.754337
H	2.007459	-1.167021	-1.744121
H	-1.875009	-1.663034	0.425000
O	-2.503175	1.500440	0.363741
H	-3.046550	2.290251	0.279680
O	1.205339	1.567977	0.855130
H	0.540100	1.081269	1.475536
H	-1.797274	1.593491	-0.300122
H	0.735418	1.601746	-0.043724
O	2.981987	-1.069414	-1.701110
H	3.315659	-1.966278	-1.593996
O	3.259456	0.178510	0.615367
H	4.014844	0.771257	0.535342
O	-0.920854	-1.848968	0.617402
H	-0.882499	-2.761474	0.922361
O	-0.572788	0.385809	2.226370
H	-1.341614	0.860799	1.866851
H	-0.630357	-0.490533	1.789451
O	0.246151	-1.141868	-1.692993
H	-0.216239	-1.574161	-2.419027
H	-0.152587	-1.500031	-0.862918
O	-0.192414	1.469447	-1.302634
H	0.070744	2.006377	-2.058005
H	-0.067919	0.524728	-1.568329
H	3.199267	-0.295248	-0.259342

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	0.979727
O1	H2	0.963482
H4	O9	1.048947
H5	O13	0.980348
H6	O17	0.990960
O7	H11	0.973483
O7	H8	0.962353
O9	H10	1.031664
O9	H12	1.014842
O13	H14	0.962899
O15	H28	0.996587
O15	H16	0.963516
O17	H18	0.962880
O19	H20	0.972606
O19	H21	0.980912
O22	H24	0.988078
O22	H23	0.963227
O25	H27	0.989235
O25	H26	0.963396

Solvation input


CPCM Dielectric	-0.13704552Eh
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	-687.04891635	Eh
Nuclear Repulsion	621.92326509	Eh
Electronic Energy	-1308.97218144	Eh
One Electron Energy	-2171.71173965	Eh
Two Electron Energy	862.73955821	Eh
Potential Energy	-1369.65181147	Eh
Kinetic Energy	682.60289512	Eh
Virial Ratio	2.00651333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13067	0.45106	-0.67961
y	-0.83768	0.50452	-0.33316
z	-1.58538	0.09409	-1.49128
μ [Debye]			4.25081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04891635	Eh
Dispersion correction	-0.01095351	Eh
Final Single Point Energy	-686.97751768	Eh
CPCM Dielectric	-0.13704552	Eh
Nuclear Repulsion	621.92326509	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