/7H2O/7H2O-solo/water CONF66

Title:	/7H2O/7H2O-solo/water CONF66_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496139
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.080494	0.516865	-1.773527
H	0.704409	0.757987	-1.064655
H	0.230785	-0.441927	-1.923125
H	0.805076	1.913551	0.807057
O	-0.992159	-1.243386	1.687998
H	-1.367977	-0.581702	1.071549
O	-1.950856	0.693403	-0.034892
H	-1.285377	0.606985	-0.762323
H	-0.697049	-0.725604	2.444602
H	-2.814231	0.606967	-0.450447
O	1.503263	1.254641	0.614033
H	1.200658	0.461268	1.068501
O	0.518480	-2.173799	-2.078587
H	0.775112	-2.308416	-1.138279
H	1.344445	-2.238226	-2.567091
O	1.195026	-2.380275	0.544271
H	1.909139	-1.736976	0.619035
H	0.419642	-1.949514	0.975928
O	-0.661198	2.968517	1.013328
H	-1.261442	2.279510	0.675120
H	-0.568519	3.583560	0.278754

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	H3	0.981962
O1	H2	0.974633
H4	O11	0.979227
O5	H6	0.979323
O5	H9	0.963140
O7	H8	0.989690
O7	H10	0.962067
O11	H12	0.963095
O13	H14	0.983952
O13	H15	0.961772
O16	H17	0.964044
O16	H18	0.986460
O19	H20	0.974376
O19	H21	0.962531

Solvation input


CPCM Dielectric	-0.07276003Eh
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	-534.00505037	Eh
Nuclear Repulsion	385.58316217	Eh
Electronic Energy	-919.58821254	Eh
One Electron Energy	-1503.35640782	Eh
Two Electron Energy	583.76819528	Eh
Potential Energy	-1064.66681937	Eh
Kinetic Energy	530.66176900	Eh
Virial Ratio	2.00630021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00713	-0.19911	-0.19198
y	0.79535	0.01836	0.81371
z	0.07439	0.14574	0.22013
μ [Debye]			2.19750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00505037	Eh
Dispersion correction	-0.0074652	Eh
Final Single Point Energy	-533.95740371	Eh
CPCM Dielectric	-0.07276003	Eh
Nuclear Repulsion	385.58316217	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.079654	0.517924	-1.773785
H	0.706153	0.760720	-1.068109
H	0.231163	-0.440625	-1.923445
H	0.806545	1.917797	0.806055
O	-0.992887	-1.239565	1.690515
H	-1.376805	-0.582171	1.074109
O	-1.948006	0.692227	-0.034042
H	-1.282377	0.607379	-0.762169
H	-0.682248	-0.716491	2.436493
H	-2.811889	0.606623	-0.449324
O	1.503848	1.260268	0.607503
H	1.205560	0.467330	1.064329
O	0.521676	-2.170118	-2.077593
H	0.777729	-2.307401	-1.137161
H	1.348553	-2.233522	-2.565012
O	1.184588	-2.389820	0.546817
H	1.904899	-1.756296	0.624574
H	0.414538	-1.948217	0.973586
O	-0.664581	2.964104	1.015460
H	-1.263018	2.273095	0.677087
H	-0.575354	3.580180	0.281407

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	H3	0.981921
O1	H2	0.974387
H4	O11	0.978774
O5	H6	0.979549
O5	H9	0.962593
O7	H8	0.990167
O7	H10	0.962331
O11	H12	0.962505
O13	H14	0.984288
O13	H15	0.961937
O16	H17	0.962417
O16	H18	0.984948
O19	H20	0.974739
O19	H21	0.962468

Solvation input


CPCM Dielectric	-0.07287822Eh
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	-534.00523852	Eh
Nuclear Repulsion	385.68890008	Eh
Electronic Energy	-919.69413859	Eh
One Electron Energy	-1503.56545108	Eh
Two Electron Energy	583.87131249	Eh
Potential Energy	-1064.67579693	Eh
Kinetic Energy	530.67055841	Eh
Virial Ratio	2.00628390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02902	-0.19744	-0.16842
y	0.79770	0.01661	0.81432
z	0.06881	0.14345	0.21226
μ [Debye]			2.18141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00523852	Eh
Dispersion correction	-0.00746535	Eh
Final Single Point Energy	-533.95754021	Eh
CPCM Dielectric	-0.07287822	Eh
Nuclear Repulsion	385.68890008	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.075293	0.523987	-1.775861
H	0.707016	0.775616	-1.078103
H	0.235009	-0.433734	-1.924440
H	0.808370	1.924420	0.796013
O	-0.996586	-1.220272	1.700821
H	-1.391395	-0.578095	1.073766
O	-1.939247	0.688938	-0.032040
H	-1.272105	0.602410	-0.761057
H	-0.629564	-0.674597	2.407036
H	-2.804180	0.607580	-0.446960
O	1.512561	1.278735	0.584899
H	1.230434	0.479376	1.039590
O	0.534529	-2.153957	-2.078461
H	0.771122	-2.306790	-1.133918
H	1.371654	-2.214973	-2.549463
O	1.151459	-2.419574	0.549629
H	1.881637	-1.804001	0.648577
H	0.390825	-1.971601	0.980411
O	-0.678898	2.946431	1.026500
H	-1.268258	2.246803	0.685972
H	-0.601865	3.566695	0.294585

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	H3	0.982250
O1	H2	0.974298
H4	O11	0.978449
O5	H6	0.980542
O5	H9	0.964990
O7	H10	0.962750
O7	H8	0.991984
O11	H12	0.961933
O13	H14	0.985645
O13	H15	0.962468
O16	H17	0.960146
O16	H18	0.982251
O19	H20	0.976106
O19	H21	0.962477

Solvation input


CPCM Dielectric	-0.07338912Eh
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	-534.00560102	Eh
Nuclear Repulsion	385.95170569	Eh
Electronic Energy	-919.95730671	Eh
One Electron Energy	-1504.06593643	Eh
Two Electron Energy	584.10862971	Eh
Potential Energy	-1064.68068906	Eh
Kinetic Energy	530.67508804	Eh
Virial Ratio	2.00627599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09196	-0.19219	-0.10023
y	0.77454	0.00710	0.78164
z	0.06745	0.13231	0.19976
μ [Debye]			2.06639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00560102	Eh
Dispersion correction	-0.00747191	Eh
Final Single Point Energy	-533.95768301	Eh
CPCM Dielectric	-0.07338912	Eh
Nuclear Repulsion	385.95170569	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.070717	0.526874	-1.779037
H	0.706356	0.787268	-1.087449
H	0.237465	-0.430668	-1.924775
H	0.808642	1.922667	0.791181
O	-0.997249	-1.205255	1.711599
H	-1.391217	-0.570141	1.076138
O	-1.935872	0.684334	-0.033069
H	-1.268843	0.603436	-0.763974
H	-0.604070	-0.647948	2.394770
H	-2.801529	0.608504	-0.447259
O	1.519055	1.287261	0.567345
H	1.253107	0.480375	1.020106
O	0.544389	-2.145541	-2.077110
H	0.771155	-2.304682	-1.131086
H	1.386786	-2.202270	-2.539234
O	1.130148	-2.437729	0.553710
H	1.868867	-1.832854	0.666478
H	0.369734	-1.979402	0.975191
O	-0.688173	2.932538	1.035391
H	-1.272034	2.228775	0.691970
H	-0.619573	3.557841	0.306751

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	H3	0.982818
O1	H2	0.974749
H4	O11	0.979045
O5	H6	0.981015
O5	H9	0.965351
O7	H10	0.962635
O7	H8	0.992821
O11	H12	0.962697
O13	H14	0.985754
O13	H15	0.962502
O16	H17	0.961403
O16	H18	0.982822
O19	H20	0.976788
O19	H21	0.962614

Solvation input


CPCM Dielectric	-0.07383068Eh
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	-534.00580196	Eh
Nuclear Repulsion	386.06066873	Eh
Electronic Energy	-920.06647069	Eh
One Electron Energy	-1504.27347881	Eh
Two Electron Energy	584.20700812	Eh
Potential Energy	-1064.67819712	Eh
Kinetic Energy	530.67239516	Eh
Virial Ratio	2.00628148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13219	-0.18920	-0.05700
y	0.77904	0.00166	0.78069
z	0.05922	0.12777	0.18699
μ [Debye]			2.04562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00580196	Eh
Dispersion correction	-0.00747624	Eh
Final Single Point Energy	-533.95776683	Eh
CPCM Dielectric	-0.07383068	Eh
Nuclear Repulsion	386.06066873	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.066059	0.531442	-1.785590
H	0.703417	0.797487	-1.097298
H	0.236875	-0.426470	-1.928121
H	0.811518	1.917271	0.782292
O	-0.993397	-1.187017	1.720370
H	-1.385666	-0.554456	1.081224
O	-1.934359	0.681067	-0.038239
H	-1.267946	0.599072	-0.770325
H	-0.592189	-0.626946	2.390548
H	-2.801005	0.609894	-0.450578
O	1.527098	1.290982	0.547860
H	1.275415	0.476894	0.997086
O	0.555112	-2.136784	-2.075555
H	0.770949	-2.301583	-1.128264
H	1.402727	-2.188930	-2.528233
O	1.111648	-2.450320	0.556633
H	1.855757	-1.852791	0.683269
H	0.351901	-1.990208	0.980278
O	-0.695176	2.915245	1.047070
H	-1.276290	2.211112	0.698988
H	-0.634536	3.548403	0.324375

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	H3	0.983407
O1	H2	0.975065
H4	O11	0.979414
O5	H6	0.981079
O5	H9	0.961138
O7	H10	0.962374
O7	H8	0.993368
O11	H12	0.963269
O13	H14	0.985446
O13	H15	0.962335
O16	H17	0.962692
O16	H18	0.984070
O19	H20	0.977066
O19	H21	0.962733

Solvation input


CPCM Dielectric	-0.07380361Eh
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	-534.00595156	Eh
Nuclear Repulsion	386.24999939	Eh
Electronic Energy	-920.25595094	Eh
One Electron Energy	-1504.64532564	Eh
Two Electron Energy	584.38937470	Eh
Potential Energy	-1064.68017164	Eh
Kinetic Energy	530.67422009	Eh
Virial Ratio	2.00627830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14729	-0.18725	-0.03995
y	0.77370	-0.00316	0.77054
z	0.07503	0.12721	0.20224
μ [Debye]			2.02744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00595156	Eh
Dispersion correction	-0.00748019	Eh
Final Single Point Energy	-533.95783519	Eh
CPCM Dielectric	-0.07380361	Eh
Nuclear Repulsion	386.24999939	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.061293	0.535948	-1.794357
H	0.699821	0.807478	-1.108898
H	0.237191	-0.421935	-1.933609
H	0.815425	1.908795	0.774277
O	-0.995326	-1.171320	1.734913
H	-1.383650	-0.546792	1.084622
O	-1.934618	0.675432	-0.045033
H	-1.268816	0.598302	-0.778811
H	-0.567854	-0.598669	2.381212
H	-2.802268	0.610614	-0.455984
O	1.534097	1.290985	0.526979
H	1.296268	0.470213	0.971978
O	0.567326	-2.128399	-2.073457
H	0.770602	-2.297711	-1.124294
H	1.420886	-2.174716	-2.515372
O	1.091323	-2.458432	0.562585
H	1.839554	-1.867564	0.698990
H	0.332402	-1.995374	0.987693
O	-0.700320	2.895469	1.061498
H	-1.278587	2.192330	0.705987
H	-0.646779	3.538687	0.347037

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	H3	0.983804
O1	H2	0.975346
H4	O11	0.979456
O5	H6	0.981687
O5	H9	0.963516
O7	H10	0.962236
O7	H8	0.993817
O11	H12	0.963459
O13	H14	0.985342
O13	H15	0.962288
O16	H17	0.963110
O16	H18	0.985444
O19	H20	0.977336
O19	H21	0.962835

Solvation input


CPCM Dielectric	-0.07424022Eh
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	-534.00606059	Eh
Nuclear Repulsion	386.35421305	Eh
Electronic Energy	-920.36027364	Eh
One Electron Energy	-1504.84173464	Eh
Two Electron Energy	584.48146099	Eh
Potential Energy	-1064.67388674	Eh
Kinetic Energy	530.66782615	Eh
Virial Ratio	2.00629063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18033	-0.18427	-0.00394
y	0.78599	-0.00762	0.77837
z	0.07372	0.12676	0.20048
μ [Debye]			2.04306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00606059	Eh
Dispersion correction	-0.00748574	Eh
Final Single Point Energy	-533.95788246	Eh
CPCM Dielectric	-0.07424022	Eh
Nuclear Repulsion	386.35421305	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.058509	0.537496	-1.802542
H	0.696429	0.810786	-1.117083
H	0.237374	-0.419988	-1.939756
H	0.818744	1.899097	0.771611
O	-0.995243	-1.164324	1.742455
H	-1.385126	-0.544246	1.088986
O	-1.938420	0.671752	-0.051854
H	-1.273013	0.598280	-0.786070
H	-0.563424	-0.588859	2.382475
H	-2.806471	0.609914	-0.462262
O	1.535655	1.283686	0.516044
H	1.302474	0.460874	0.958335
O	0.573347	-2.126614	-2.071748
H	0.769083	-2.294398	-1.120968
H	1.430350	-2.168938	-2.507019
O	1.085846	-2.452535	0.567622
H	1.833731	-1.862190	0.702137
H	0.327175	-1.988319	0.993249
O	-0.697258	2.883806	1.071151
H	-1.275477	2.183709	0.709855
H	-0.646292	3.534342	0.363414

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	H3	0.983665
O1	H2	0.975440
H4	O11	0.978778
O5	H6	0.981594
O5	H9	0.962940
O7	H10	0.962170
O7	H8	0.993598
O11	H12	0.962816
O13	H14	0.985113
O13	H15	0.962136
O16	H17	0.962254
O16	H18	0.986021
O19	H20	0.977245
O19	H21	0.962645

Solvation input


CPCM Dielectric	-0.07429706Eh
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	-534.00607329	Eh
Nuclear Repulsion	386.46171762	Eh
Electronic Energy	-920.46779091	Eh
One Electron Energy	-1505.04546512	Eh
Two Electron Energy	584.57767420	Eh
Potential Energy	-1064.67699508	Eh
Kinetic Energy	530.67092179	Eh
Virial Ratio	2.00628478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18369	-0.18443	-0.00074
y	0.80200	-0.00668	0.79532
z	0.07878	0.13149	0.21027
μ [Debye]			2.09102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00607329	Eh
Dispersion correction	-0.00749039	Eh
Final Single Point Energy	-533.95791367	Eh
CPCM Dielectric	-0.07429706	Eh
Nuclear Repulsion	386.46171762	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.057401	0.538927	-1.810401
H	0.694108	0.808436	-1.122540
H	0.234373	-0.418369	-1.947314
H	0.820752	1.889419	0.769613
O	-0.997300	-1.161432	1.745897
H	-1.388946	-0.543251	1.092980
O	-1.944258	0.671263	-0.058776
H	-1.278670	0.593541	-0.791333
H	-0.567827	-0.587705	2.387777
H	-2.812092	0.608146	-0.469410
O	1.534915	1.273323	0.511816
H	1.300016	0.451086	0.952506
O	0.575812	-2.127261	-2.069728
H	0.774338	-2.288343	-1.119210
H	1.431299	-2.169134	-2.506417
O	1.086391	-2.438543	0.571360
H	1.836406	-1.850468	0.704903
H	0.329440	-1.972754	0.997757
O	-0.689133	2.877162	1.078371
H	-1.271077	2.180594	0.717742
H	-0.637944	3.528690	0.372467

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	H3	0.983097
O1	H2	0.975286
H4	O11	0.977784
O5	H6	0.980732
O5	H9	0.962091
O7	H10	0.962154
O7	H8	0.992818
O11	H12	0.962008
O13	H14	0.984299
O13	H15	0.961410
O16	H17	0.962387
O16	H18	0.985773
O19	H20	0.976688
O19	H21	0.961982

Solvation input


CPCM Dielectric	-0.07431193Eh
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	-534.00601586	Eh
Nuclear Repulsion	386.55776214	Eh
Electronic Energy	-920.56377800	Eh
One Electron Energy	-1505.23231494	Eh
Two Electron Energy	584.66853694	Eh
Potential Energy	-1064.68968230	Eh
Kinetic Energy	530.68366644	Eh
Virial Ratio	2.00626051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18022	-0.18645	-0.00622
y	0.80157	-0.00279	0.79878
z	0.08527	0.13894	0.22421
μ [Debye]			2.10887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00601586	Eh
Dispersion correction	-0.00749424	Eh
Final Single Point Energy	-533.95792264	Eh
CPCM Dielectric	-0.07431193	Eh
Nuclear Repulsion	386.55776214	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF66_orca
O	0.057401	0.538927	-1.810401
H	0.694108	0.808436	-1.122540
H	0.234373	-0.418369	-1.947314
H	0.820752	1.889419	0.769613
O	-0.997300	-1.161432	1.745897
H	-1.388946	-0.543251	1.092980
O	-1.944258	0.671263	-0.058776
H	-1.278670	0.593541	-0.791333
H	-0.567827	-0.587705	2.387777
H	-2.812092	0.608146	-0.469410
O	1.534915	1.273323	0.511816
H	1.300016	0.451086	0.952506
O	0.575812	-2.127261	-2.069728
H	0.774338	-2.288343	-1.119210
H	1.431299	-2.169134	-2.506417
O	1.086391	-2.438543	0.571360
H	1.836406	-1.850468	0.704903
H	0.329440	-1.972754	0.997757
O	-0.689133	2.877162	1.078371
H	-1.271077	2.180594	0.717742
H	-0.637944	3.528690	0.372467

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	H3	0.983097
O1	H2	0.975286
H4	O11	0.977784
O5	H6	0.980732
O5	H9	0.962091
O7	H10	0.962154
O7	H8	0.992818
O11	H12	0.962008
O13	H14	0.984299
O13	H15	0.961410
O16	H17	0.962387
O16	H18	0.985773
O19	H20	0.976688
O19	H21	0.961982

Solvation input


CPCM Dielectric	-0.07431185Eh
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	-534.00596552	Eh
Nuclear Repulsion	386.55776214	Eh
Electronic Energy	-920.56372766	Eh
One Electron Energy	-1505.22940623	Eh
Two Electron Energy	584.66567857	Eh
Potential Energy	-1064.68620479	Eh
Kinetic Energy	530.68023928	Eh
Virial Ratio	2.00626691

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18022	-0.18643	-0.00621
y	0.80157	-0.00265	0.79892
z	0.08527	0.13922	0.22449
μ [Debye]			2.10940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00596552	Eh
Dispersion correction	-0.00749424	Eh
Final Single Point Energy	-533.9578723	Eh
CPCM Dielectric	-0.07431185	Eh
Nuclear Repulsion	386.55776214	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