/6H2O/6Agua-solo/water CONF25

Title:	/6H2O/6Agua-solo/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498746
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-0.913165	-1.329284	1.818736
H	-1.118046	-1.058725	2.714016
H	-1.359064	-0.670372	1.223249
H	0.791142	2.106313	1.317500
H	-0.948332	0.838556	-2.774254
H	0.628836	-1.526743	1.219077
O	-1.885876	0.557014	0.252911
H	-1.731634	0.247466	-0.657427
O	1.671430	0.241020	-1.046128
H	2.562482	0.225531	-1.396926
H	-1.237035	1.272093	0.382909
H	1.622855	-0.481155	-0.365334
O	-0.830717	0.045710	-2.248513
H	0.080722	0.072011	-1.911043
O	0.363952	2.149570	0.460679
H	0.874494	1.566964	-0.129645
O	1.493651	-1.667077	0.762287
H	1.432497	-2.543559	0.378319

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957447
O1	H3	0.993779
H4	O15	0.958387
H5	O13	0.958562
H6	O17	0.988057
O7	H11	0.974285
O7	H8	0.973820
O9	H10	0.957744
O9	H12	0.993668
O13	H14	0.972265
O15	H16	0.973943
O17	H18	0.958849

Solvation input


CPCM Dielectric	-0.04959722Eh
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	-457.71495669	Eh
Nuclear Repulsion	299.08216147	Eh
Electronic Energy	-756.79711816	Eh
One Electron Energy	-1226.79952380	Eh
Two Electron Energy	470.00240565	Eh
Potential Energy	-912.65064688	Eh
Kinetic Energy	454.93569019	Eh
Virial Ratio	2.00610914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49856	0.21469	1.71325
y	0.04534	-0.02418	0.02116
z	0.00041	-0.06482	-0.06440
μ [Debye]			4.35814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71495669	Eh
Dispersion correction	-0.00590692	Eh
Final Single Point Energy	-457.67265768	Eh
CPCM Dielectric	-0.04959722	Eh
Nuclear Repulsion	299.08216147	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-0.951867	-1.354412	1.800746
H	-1.084242	-1.060493	2.709318
H	-1.351125	-0.638640	1.235251
H	0.759834	2.112553	1.334003
H	-0.966670	0.827669	-2.771225
H	0.615717	-1.535619	1.220860
O	-1.908554	0.578681	0.237987
H	-1.687550	0.279459	-0.666626
O	1.647383	0.236175	-1.035004
H	2.535940	0.246732	-1.404718
H	-1.201817	1.233012	0.431250
H	1.626408	-0.513663	-0.382054
O	-0.827625	0.003916	-2.292823
H	0.079086	0.065551	-1.937776
O	0.376913	2.188141	0.454354
H	0.896354	1.574804	-0.100892
O	1.498194	-1.666694	0.792817
H	1.441803	-2.531806	0.374938

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.964062
O1	H3	0.995752
H4	O15	0.962354
H5	O13	0.962689
H6	O17	0.989529
O7	H11	0.982332
O7	H8	0.978111
O9	H10	0.962462
O9	H12	0.994505
O13	H14	0.975696
O15	H16	0.976882
O17	H18	0.962404

Solvation input


CPCM Dielectric	-0.05326889Eh
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	-457.71702058	Eh
Nuclear Repulsion	297.34649122	Eh
Electronic Energy	-755.06351180	Eh
One Electron Energy	-1223.18211011	Eh
Two Electron Energy	468.11859831	Eh
Potential Energy	-912.56666512	Eh
Kinetic Energy	454.84964454	Eh
Virial Ratio	2.00630401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66044	0.22185	1.88229
y	0.07320	-0.03241	0.04080
z	0.10502	-0.06244	0.04259
μ [Debye]			4.78674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71702058	Eh
Dispersion correction	-0.00588047	Eh
Final Single Point Energy	-457.67513378	Eh
CPCM Dielectric	-0.05326889	Eh
Nuclear Repulsion	297.34649122	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-0.978688	-1.380077	1.785244
H	-1.041343	-1.039034	2.693766
H	-1.348890	-0.647654	1.224427
H	0.734123	2.107395	1.360053
H	-0.985964	0.811227	-2.760039
H	0.606173	-1.559965	1.220994
O	-1.887402	0.602251	0.231045
H	-1.662591	0.307401	-0.673850
O	1.608998	0.227127	-1.027497
H	2.494900	0.261926	-1.408019
H	-1.170784	1.243298	0.417418
H	1.627115	-0.499844	-0.349302
O	-0.835707	-0.035230	-2.319197
H	0.072129	0.039589	-1.964805
O	0.393344	2.221303	0.462005
H	0.915912	1.584026	-0.068674
O	1.503839	-1.675038	0.817481
H	1.452971	-2.523278	0.359292

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.972444
O1	H3	0.993986
H4	O15	0.967262
H5	O13	0.966131
H6	O17	0.990893
O7	H11	0.979397
O7	H8	0.977912
O9	H10	0.964795
O9	H12	0.994366
O13	H14	0.977424
O15	H16	0.980214
O17	H18	0.965420

Solvation input


CPCM Dielectric	-0.05542528Eh
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	-457.71757417	Eh
Nuclear Repulsion	296.60061017	Eh
Electronic Energy	-754.31818434	Eh
One Electron Energy	-1221.60040425	Eh
Two Electron Energy	467.28221991	Eh
Potential Energy	-912.52430731	Eh
Kinetic Energy	454.80673314	Eh
Virial Ratio	2.00640017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73546	0.22597	1.96143
y	0.13685	-0.04075	0.09610
z	0.12743	-0.05712	0.07031
μ [Debye]			4.99473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71757417	Eh
Dispersion correction	-0.00587497	Eh
Final Single Point Energy	-457.67579293	Eh
CPCM Dielectric	-0.05542528	Eh
Nuclear Repulsion	296.60061017	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-0.979759	-1.384158	1.775077
H	-1.040507	-1.047640	2.675850
H	-1.347453	-0.657935	1.213352
H	0.739267	2.109679	1.374617
H	-0.989022	0.791157	-2.764829
H	0.611303	-1.569370	1.225935
O	-1.867926	0.620588	0.227774
H	-1.651367	0.324896	-0.677460
O	1.580877	0.229774	-1.015836
H	2.461684	0.274617	-1.405700
H	-1.150393	1.259216	0.404613
H	1.610347	-0.506980	-0.349646
O	-0.846265	-0.054254	-2.326962
H	0.063564	0.015075	-1.976287
O	0.403246	2.236697	0.480108
H	0.922640	1.600815	-0.053129
O	1.513673	-1.678983	0.833489
H	1.464190	-2.517732	0.359359

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963497
O1	H3	0.989006
H4	O15	0.963945
H5	O13	0.962718
H6	O17	0.990101
O7	H11	0.976715
O7	H8	0.976617
O9	H10	0.964275
O9	H12	0.993722
O13	H14	0.977532
O15	H16	0.979009
O17	H18	0.964753

Solvation input


CPCM Dielectric	-0.05551577Eh
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	-457.71788488	Eh
Nuclear Repulsion	296.68731292	Eh
Electronic Energy	-754.40519780	Eh
One Electron Energy	-1221.73203765	Eh
Two Electron Energy	467.32683985	Eh
Potential Energy	-912.57686900	Eh
Kinetic Energy	454.85898412	Eh
Virial Ratio	2.00628525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73677	0.23232	1.96909
y	0.11359	-0.04134	0.07225
z	0.06607	-0.04769	0.01838
μ [Debye]			5.00861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71788488	Eh
Dispersion correction	-0.00587517	Eh
Final Single Point Energy	-457.6761666	Eh
CPCM Dielectric	-0.05551577	Eh
Nuclear Repulsion	296.68731292	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-0.993303	-1.399363	1.759801
H	-1.014495	-1.051782	2.659253
H	-1.347437	-0.662441	1.204757
H	0.745541	2.109607	1.389025
H	-0.989985	0.771178	-2.772310
H	0.608074	-1.582262	1.223332
O	-1.850244	0.640841	0.218960
H	-1.639301	0.335937	-0.684142
O	1.554730	0.234138	-1.006064
H	2.431407	0.280558	-1.398581
H	-1.126595	1.274146	0.395782
H	1.590061	-0.495768	-0.335797
O	-0.857107	-0.073114	-2.334875
H	0.050933	-0.010897	-1.977951
O	0.415638	2.253610	0.497525
H	0.924843	1.619025	-0.044454
O	1.516118	-1.682910	0.843851
H	1.479179	-2.515003	0.362190

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.964508
O1	H3	0.988200
H4	O15	0.961429
H5	O13	0.960122
H6	O17	0.989282
O7	H11	0.977757
O7	H8	0.976246
O9	H10	0.961658
O9	H12	0.991599
O13	H14	0.977651
O15	H16	0.977614
O17	H18	0.962154

Solvation input


CPCM Dielectric	-0.05620875Eh
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	-457.71807562	Eh
Nuclear Repulsion	296.63720352	Eh
Electronic Energy	-754.35527914	Eh
One Electron Energy	-1221.56711915	Eh
Two Electron Energy	467.21184000	Eh
Potential Energy	-912.59327442	Eh
Kinetic Energy	454.87519880	Eh
Virial Ratio	2.00624980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78172	0.24144	2.02315
y	0.10479	-0.04302	0.06176
z	0.05220	-0.04637	0.00582
μ [Debye]			5.14487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71807562	Eh
Dispersion correction	-0.0058802	Eh
Final Single Point Energy	-457.67637328	Eh
CPCM Dielectric	-0.05620875	Eh
Nuclear Repulsion	296.63720352	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-0.996322	-1.401135	1.752172
H	-1.008160	-1.059604	2.649864
H	-1.343928	-0.660205	1.199218
H	0.741055	2.107572	1.400374
H	-0.998475	0.759095	-2.774918
H	0.607928	-1.590278	1.221777
O	-1.838952	0.652825	0.212724
H	-1.632773	0.339980	-0.689133
O	1.543161	0.236152	-1.000464
H	2.417553	0.281918	-1.396993
H	-1.116525	1.288011	0.391065
H	1.581375	-0.490761	-0.328474
O	-0.861384	-0.087018	-2.338815
H	0.043087	-0.019015	-1.973142
O	0.425735	2.265381	0.503624
H	0.927536	1.624832	-0.039600
O	1.517856	-1.686441	0.848418
H	1.489265	-2.515784	0.362588

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.960539
O1	H3	0.987707
H4	O15	0.963582
H5	O13	0.961710
H6	O17	0.988237
O7	H11	0.978349
O7	H8	0.976590
O9	H10	0.961193
O9	H12	0.990673
O13	H14	0.977962
O15	H16	0.978366
O17	H18	0.961591

Solvation input


CPCM Dielectric	-0.05650006Eh
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	-457.71816266	Eh
Nuclear Repulsion	296.59754419	Eh
Electronic Energy	-754.31570685	Eh
One Electron Energy	-1221.46948014	Eh
Two Electron Energy	467.15377329	Eh
Potential Energy	-912.59469773	Eh
Kinetic Energy	454.87653507	Eh
Virial Ratio	2.00624703

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77106	0.24616	2.01722
y	0.08842	-0.04544	0.04298
z	0.05602	-0.04687	0.00915
μ [Debye]			5.12857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71816266	Eh
Dispersion correction	-0.00588256	Eh
Final Single Point Energy	-457.67644843	Eh
CPCM Dielectric	-0.05650006	Eh
Nuclear Repulsion	296.59754419	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-1.008154	-1.407202	1.741332
H	-0.986101	-1.058758	2.639355
H	-1.342553	-0.657101	1.192294
H	0.740511	2.112745	1.412603
H	-1.006944	0.738036	-2.785042
H	0.599749	-1.603963	1.213733
O	-1.829245	0.666160	0.206780
H	-1.627728	0.344035	-0.693214
O	1.531569	0.240427	-0.990124
H	2.402837	0.286913	-1.395373
H	-1.109654	1.304291	0.385988
H	1.574176	-0.490933	-0.323661
O	-0.864650	-0.101387	-2.337393
H	0.037119	-0.024426	-1.966752
O	0.434749	2.274103	0.514728
H	0.930765	1.630067	-0.030785
O	1.516817	-1.690812	0.855159
H	1.504738	-2.516630	0.360627

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963507
O1	H3	0.987885
H4	O15	0.962136
H5	O13	0.961909
H6	O17	0.988500
O7	H11	0.978334
O7	H8	0.976915
O9	H10	0.962027
O9	H12	0.990392
O13	H14	0.978001
O15	H16	0.978978
O17	H18	0.962644

Solvation input


CPCM Dielectric	-0.05695827Eh
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	-457.71826489	Eh
Nuclear Repulsion	296.56023437	Eh
Electronic Energy	-754.27849926	Eh
One Electron Energy	-1221.39710191	Eh
Two Electron Energy	467.11860265	Eh
Potential Energy	-912.58589051	Eh
Kinetic Energy	454.86762562	Eh
Virial Ratio	2.00626696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.79353	0.25213	2.04566
y	0.08465	-0.04822	0.03642
z	0.02398	-0.05051	-0.02653
μ [Debye]			5.20091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71826489	Eh
Dispersion correction	-0.00588306	Eh
Final Single Point Energy	-457.67649892	Eh
CPCM Dielectric	-0.05695827	Eh
Nuclear Repulsion	296.56023437	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-1.006450	-1.402804	1.741501
H	-0.988767	-1.058746	2.640067
H	-1.343167	-0.653556	1.193184
H	0.739702	2.112757	1.411077
H	-1.005710	0.734858	-2.788429
H	0.599861	-1.601274	1.210986
O	-1.835513	0.664367	0.209301
H	-1.630783	0.342958	-0.690036
O	1.536530	0.240655	-0.992306
H	2.408393	0.286217	-1.396782
H	-1.113703	1.300334	0.389079
H	1.579475	-0.488729	-0.322947
O	-0.863530	-0.098728	-2.331381
H	0.039786	-0.021228	-1.965986
O	0.433789	2.271167	0.513095
H	0.931096	1.626342	-0.030177
O	1.515354	-1.690727	0.850200
H	1.501640	-2.518295	0.359805

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962346
O1	H3	0.987625
H4	O15	0.961794
H5	O13	0.961235
H6	O17	0.988077
O7	H11	0.978664
O7	H8	0.976742
O9	H10	0.962196
O9	H12	0.990902
O13	H14	0.977497
O15	H16	0.978907
O17	H18	0.962052

Solvation input


CPCM Dielectric	-0.05679837Eh
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	-457.71827323	Eh
Nuclear Repulsion	296.63784499	Eh
Electronic Energy	-754.35611822	Eh
One Electron Energy	-1221.55930669	Eh
Two Electron Energy	467.20318848	Eh
Potential Energy	-912.59214121	Eh
Kinetic Energy	454.87386798	Eh
Virial Ratio	2.00625317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.79579	0.25093	2.04672
y	0.07806	-0.04862	0.02943
z	0.02415	-0.05213	-0.02798
μ [Debye]			5.20336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71827323	Eh
Dispersion correction	-0.00588324	Eh
Final Single Point Energy	-457.67651876	Eh
CPCM Dielectric	-0.05679837	Eh
Nuclear Repulsion	296.63784499	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF25_orca
O	-1.006450	-1.402804	1.741501
H	-0.988767	-1.058746	2.640067
H	-1.343167	-0.653556	1.193184
H	0.739702	2.112757	1.411077
H	-1.005710	0.734858	-2.788429
H	0.599861	-1.601274	1.210986
O	-1.835513	0.664367	0.209301
H	-1.630783	0.342958	-0.690036
O	1.536530	0.240655	-0.992306
H	2.408393	0.286217	-1.396782
H	-1.113703	1.300334	0.389079
H	1.579475	-0.488729	-0.322947
O	-0.863530	-0.098728	-2.331381
H	0.039786	-0.021228	-1.965986
O	0.433789	2.271167	0.513095
H	0.931096	1.626342	-0.030177
O	1.515354	-1.690727	0.850200
H	1.501640	-2.518295	0.359805

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962346
O1	H3	0.987625
H4	O15	0.961794
H5	O13	0.961235
H6	O17	0.988077
O7	H11	0.978664
O7	H8	0.976742
O9	H10	0.962196
O9	H12	0.990902
O13	H14	0.977497
O15	H16	0.978907
O17	H18	0.962052

Solvation input


CPCM Dielectric	-0.05679855Eh
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	-457.71825145	Eh
Nuclear Repulsion	296.63784499	Eh
Electronic Energy	-754.35609644	Eh
One Electron Energy	-1221.55819578	Eh
Two Electron Energy	467.20209934	Eh
Potential Energy	-912.59064653	Eh
Kinetic Energy	454.87239508	Eh
Virial Ratio	2.00625638

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.79579	0.25078	2.04657
y	0.07806	-0.04856	0.02950
z	0.02415	-0.05205	-0.02790
μ [Debye]			5.20299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71825145	Eh
Dispersion correction	-0.00588324	Eh
Final Single Point Energy	-457.67649698	Eh
CPCM Dielectric	-0.05679855	Eh
Nuclear Repulsion	296.63784499	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