/6H2O/6Agua-solo/basicity/water CONF39

Title:	/6H2O/6Agua-solo/basicity/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498946
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.071141	-0.536488	-1.824457
H	-0.443202	0.341299	-1.427347
H	-0.016093	-1.191287	-1.024461
H	0.244561	1.953354	3.400216
H	0.952469	-1.947239	0.542732
H	-0.411522	0.414584	2.327682
O	2.253011	-0.141212	-2.874989
H	2.102966	0.698357	-3.340107
O	-1.114565	1.466397	-0.672415
H	-1.132174	1.074701	0.235177
H	2.214994	-0.775741	-3.613604
H	-2.036000	1.418310	-0.968792
O	0.022898	-1.950105	0.279593
H	-0.402656	-1.291601	0.879656
O	0.414705	1.024243	3.524739
H	0.016407	0.639841	4.300356
O	-1.061858	0.095713	1.635486
H	-1.897554	-0.001830	2.107901
H	0.866331	-0.376646	-2.182355

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	1.035271
O1	H2	1.032781
O1	H19	1.016117
H4	O15	0.952734
H5	O13	0.966102
H6	O17	1.001874
O7	H8	0.971455
O7	H11	0.974487
O9	H10	0.988665
O9	H12	0.969120
O13	H14	0.987319
O15	H16	0.952884
O17	H18	0.964924

Solvation input


CPCM Dielectric	-0.13422521Eh
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	-458.16307872	Eh
Nuclear Repulsion	293.13732850	Eh
Electronic Energy	-751.30040722	Eh
One Electron Energy	-1203.98763140	Eh
Two Electron Energy	452.68722419	Eh
Potential Energy	-913.36435048	Eh
Kinetic Energy	455.20127176	Eh
Virial Ratio	2.00650659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74337	0.18061	-0.56276
y	0.86253	-0.04487	0.81767
z	0.89874	-0.51862	0.38011
μ [Debye]			2.70169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16307872	Eh
Dispersion correction	-0.00564188	Eh
Final Single Point Energy	-458.12162086	Eh
CPCM Dielectric	-0.13422521	Eh
Nuclear Repulsion	293.1373285	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.078244	-0.550116	-1.825168
H	-0.475752	0.322134	-1.438966
H	0.013544	-1.188801	-1.016228
H	0.275303	1.987597	3.460327
H	0.948562	-1.975887	0.548465
H	-0.462498	0.423031	2.339719
O	2.232425	-0.137017	-2.886739
H	2.130603	0.708391	-3.347499
O	-1.110245	1.457128	-0.676146
H	-1.144387	1.061209	0.229186
H	2.242383	-0.778063	-3.610964
H	-2.029706	1.459453	-0.970723
O	0.024802	-1.960672	0.271621
H	-0.402242	-1.299240	0.869036
O	0.436338	1.038329	3.530250
H	0.056518	0.669986	4.334700
O	-1.076858	0.077085	1.628248
H	-1.926426	-0.034794	2.068447
H	0.847452	-0.365117	-2.202527

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	1.034760
O1	H2	1.033433
O1	H19	1.016630
H4	O15	0.965366
H5	O13	0.964472
H6	O17	1.001653
O7	H8	0.968185
O7	H11	0.967234
O9	H10	0.988708
O9	H12	0.965500
O13	H14	0.988313
O15	H16	0.962850
O17	H18	0.963358

Solvation input


CPCM Dielectric	-0.13260059Eh
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	-458.16587893	Eh
Nuclear Repulsion	292.51716296	Eh
Electronic Energy	-750.68304190	Eh
One Electron Energy	-1202.88388379	Eh
Two Electron Energy	452.20084190	Eh
Potential Energy	-913.34829290	Eh
Kinetic Energy	455.18241397	Eh
Virial Ratio	2.00655444

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70464	0.17449	-0.53015
y	0.95082	-0.05371	0.89711
z	0.96637	-0.54166	0.42471
μ [Debye]			2.86022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16587893	Eh
Dispersion correction	-0.00560096	Eh
Final Single Point Energy	-458.12475657	Eh
CPCM Dielectric	-0.13260059	Eh
Nuclear Repulsion	292.51716296	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.092034	-0.559776	-1.829693
H	-0.472851	0.311836	-1.430024
H	0.004709	-1.198194	-1.022960
H	0.328682	2.017109	3.530960
H	0.952271	-2.013019	0.550640
H	-0.529818	0.427201	2.353680
O	2.206976	-0.119907	-2.892893
H	2.150959	0.725617	-3.353629
O	-1.109922	1.448992	-0.688121
H	-1.157924	1.047555	0.214321
H	2.284687	-0.774690	-3.600416
H	-2.028449	1.507582	-0.980525
O	0.034483	-1.967533	0.256827
H	-0.392202	-1.310252	0.860722
O	0.456381	1.049878	3.535346
H	0.109509	0.733784	4.389952
O	-1.100705	0.059345	1.622797
H	-1.968211	-0.084044	2.021254
H	0.825017	-0.386869	-2.233129

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	1.033322
O1	H2	1.031729
O1	H19	1.016681
H4	O15	0.975634
H5	O13	0.964743
H6	O17	0.997707
O7	H8	0.964534
O7	H11	0.967145
O9	H10	0.988867
O9	H12	0.965725
O13	H14	0.989327
O15	H16	0.974981
O17	H18	0.965347

Solvation input


CPCM Dielectric	-0.13016685Eh
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	-458.16719218	Eh
Nuclear Repulsion	291.69795271	Eh
Electronic Energy	-749.86514489	Eh
One Electron Energy	-1201.42883754	Eh
Two Electron Energy	451.56369265	Eh
Potential Energy	-913.31478165	Eh
Kinetic Energy	455.14758948	Eh
Virial Ratio	2.00663434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61838	0.16873	-0.44964
y	0.98668	-0.07571	0.91097
z	1.06515	-0.59174	0.47341
μ [Debye]			2.84881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16719218	Eh
Dispersion correction	-0.00554685	Eh
Final Single Point Energy	-458.12642332	Eh
CPCM Dielectric	-0.13016685	Eh
Nuclear Repulsion	291.69795271	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.093326	-0.568035	-1.841181
H	-0.511014	0.298481	-1.459656
H	0.019715	-1.197497	-1.026321
H	0.331321	2.011663	3.536163
H	0.948443	-2.029957	0.549761
H	-0.538661	0.428168	2.364376
O	2.203405	-0.126953	-2.896989
H	2.169279	0.726460	-3.348066
O	-1.103449	1.439372	-0.684491
H	-1.164696	1.039559	0.217318
H	2.292598	-0.772198	-3.607095
H	-2.020281	1.528917	-0.979205
O	0.032205	-1.967250	0.253439
H	-0.387970	-1.311933	0.862465
O	0.467859	1.055599	3.547623
H	0.105936	0.764364	4.399608
O	-1.100380	0.057887	1.634830
H	-1.969646	-0.098812	2.022567
H	0.820217	-0.363216	-2.239978

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	1.035856
O1	H2	1.034831
O1	H19	1.017620
H4	O15	0.965832
H5	O13	0.965003
H6	O17	0.992408
O7	H8	0.965893
O7	H11	0.963611
O9	H10	0.988363
O9	H12	0.967190
O13	H14	0.988383
O15	H16	0.970404
O17	H18	0.964634

Solvation input


CPCM Dielectric	-0.12988007Eh
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	-458.16745824	Eh
Nuclear Repulsion	291.38390211	Eh
Electronic Energy	-749.55136035	Eh
One Electron Energy	-1200.82469600	Eh
Two Electron Energy	451.27333565	Eh
Potential Energy	-913.34597497	Eh
Kinetic Energy	455.17851673	Eh
Virial Ratio	2.00656653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64745	0.16214	-0.48532
y	1.03990	-0.08200	0.95791
z	1.04178	-0.61068	0.43110
μ [Debye]			2.94120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16745824	Eh
Dispersion correction	-0.00552714	Eh
Final Single Point Energy	-458.12690177	Eh
CPCM Dielectric	-0.12988007	Eh
Nuclear Repulsion	291.38390211	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.099937	-0.567670	-1.842590
H	-0.496818	0.300781	-1.447814
H	0.011919	-1.201841	-1.031418
H	0.325581	2.009873	3.547259
H	0.944512	-2.037653	0.540854
H	-0.534793	0.434690	2.363061
O	2.196401	-0.121383	-2.894982
H	2.166029	0.727799	-3.349830
O	-1.106790	1.440397	-0.688879
H	-1.161380	1.044269	0.213518
H	2.307711	-0.768816	-3.603630
H	-2.019246	1.520067	-0.981145
O	0.027836	-1.968730	0.250754
H	-0.384852	-1.312509	0.862099
O	0.473746	1.059848	3.556806
H	0.097603	0.768566	4.392978
O	-1.096541	0.062321	1.639544
H	-1.962013	-0.099789	2.027892
H	0.812592	-0.375603	-2.249304

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	1.035705
O1	H2	1.033233
O1	H19	1.017357
H4	O15	0.961557
H5	O13	0.963952
H6	O17	0.988785
O7	H8	0.963805
O7	H11	0.966303
O9	H10	0.987025
O9	H12	0.961427
O13	H14	0.987259
O15	H16	0.962036
O17	H18	0.962359

Solvation input


CPCM Dielectric	-0.12992625Eh
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	-458.16745903	Eh
Nuclear Repulsion	291.36447346	Eh
Electronic Energy	-749.53193249	Eh
One Electron Energy	-1200.72193781	Eh
Two Electron Energy	451.19000533	Eh
Potential Energy	-913.38244188	Eh
Kinetic Energy	455.21498286	Eh
Virial Ratio	2.00648589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61716	0.15875	-0.45841
y	1.00291	-0.08715	0.91576
z	1.02240	-0.62507	0.39734
μ [Debye]			2.79208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16745903	Eh
Dispersion correction	-0.00552502	Eh
Final Single Point Energy	-458.12704813	Eh
CPCM Dielectric	-0.12992625	Eh
Nuclear Repulsion	291.36447346	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.099765	-0.571451	-1.846698
H	-0.497604	0.297531	-1.453620
H	0.006004	-1.205092	-1.035076
H	0.327026	2.015491	3.554874
H	0.947307	-2.039412	0.537166
H	-0.535967	0.433749	2.363737
O	2.197999	-0.122290	-2.895139
H	2.168090	0.730212	-3.344205
O	-1.103611	1.436363	-0.690175
H	-1.163217	1.041439	0.212121
H	2.299462	-0.765311	-3.604039
H	-2.018770	1.533034	-0.981865
O	0.030328	-1.969929	0.248828
H	-0.381085	-1.314218	0.860921
O	0.471343	1.063498	3.560052
H	0.097607	0.774906	4.398515
O	-1.096607	0.060374	1.640087
H	-1.961911	-0.103939	2.028409
H	0.814928	-0.380338	-2.248714

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	1.035093
O1	H2	1.033400
O1	H19	1.017253
H4	O15	0.962884
H5	O13	0.963752
H6	O17	0.988633
O7	H8	0.964010
O7	H11	0.962450
O9	H10	0.986740
O9	H12	0.965373
O13	H14	0.986851
O15	H16	0.962281
O17	H18	0.962571

Solvation input


CPCM Dielectric	-0.12971563Eh
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	-458.16745116	Eh
Nuclear Repulsion	291.25230818	Eh
Electronic Energy	-749.41975934	Eh
One Electron Energy	-1200.52240704	Eh
Two Electron Energy	451.10264770	Eh
Potential Energy	-913.39011083	Eh
Kinetic Energy	455.22265967	Eh
Virial Ratio	2.00646890

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63015	0.15728	-0.47287
y	1.02437	-0.08685	0.93752
z	1.03207	-0.63017	0.40190
μ [Debye]			2.85777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16745116	Eh
Dispersion correction	-0.00551961	Eh
Final Single Point Energy	-458.12707329	Eh
CPCM Dielectric	-0.12971563	Eh
Nuclear Repulsion	291.25230818	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.102691	-0.572318	-1.848920
H	-0.501715	0.296760	-1.456344
H	0.004425	-1.205711	-1.037184
H	0.329197	2.017589	3.556436
H	0.946309	-2.042816	0.534047
H	-0.535047	0.431314	2.365705
O	2.195744	-0.120117	-2.893434
H	2.166032	0.730345	-3.346371
O	-1.102875	1.437029	-0.690887
H	-1.159277	1.043321	0.211822
H	2.308947	-0.766061	-3.602055
H	-2.018147	1.530736	-0.980944
O	0.028760	-1.971394	0.246993
H	-0.380536	-1.315354	0.859842
O	0.469918	1.064885	3.563298
H	0.096694	0.780054	4.404693
O	-1.095232	0.060125	1.640267
H	-1.961151	-0.104599	2.028306
H	0.812203	-0.379165	-2.250074

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	1.035169
O1	H2	1.033747
O1	H19	1.017479
H4	O15	0.963065
H5	O13	0.964053
H6	O17	0.988862
O7	H8	0.964013
O7	H11	0.965506
O9	H10	0.986443
O9	H12	0.964695
O13	H14	0.986659
O15	H16	0.963520
O17	H18	0.963080

Solvation input


CPCM Dielectric	-0.12962663Eh
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	-458.16745965	Eh
Nuclear Repulsion	291.16407151	Eh
Electronic Energy	-749.33153116	Eh
One Electron Energy	-1200.35547978	Eh
Two Electron Energy	451.02394862	Eh
Potential Energy	-913.37556587	Eh
Kinetic Energy	455.20810622	Eh
Virial Ratio	2.00650110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61431	0.15851	-0.45580
y	1.02008	-0.08830	0.93179
z	1.03113	-0.63313	0.39800
μ [Debye]			2.82401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16745965	Eh
Dispersion correction	-0.00551669	Eh
Final Single Point Energy	-458.12708794	Eh
CPCM Dielectric	-0.12962663	Eh
Nuclear Repulsion	291.16407151	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.103946	-0.572121	-1.850719
H	-0.500748	0.296778	-1.455432
H	0.004143	-1.206992	-1.040332
H	0.327265	2.020232	3.558695
H	0.945277	-2.045770	0.529551
H	-0.531437	0.432588	2.366075
O	2.196253	-0.122090	-2.892995
H	2.166558	0.731076	-3.342003
O	-1.102611	1.437563	-0.691876
H	-1.157621	1.043891	0.210738
H	2.305020	-0.764367	-3.603729
H	-2.016522	1.526685	-0.982584
O	0.027070	-1.973567	0.244585
H	-0.380231	-1.317283	0.858226
O	0.467879	1.067755	3.567996
H	0.092683	0.783425	4.408558
O	-1.091858	0.059987	1.641160
H	-1.957072	-0.104661	2.030797
H	0.811453	-0.378508	-2.251507

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	1.035119
O1	H2	1.033774
O1	H19	1.017876
H4	O15	0.962845
H5	O13	0.964118
H6	O17	0.989144
O7	H8	0.964563
O7	H11	0.964102
O9	H10	0.986264
O9	H12	0.963165
O13	H14	0.986488
O15	H16	0.963411
O17	H18	0.963079

Solvation input


CPCM Dielectric	-0.12969971Eh
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	-458.16745162	Eh
Nuclear Repulsion	291.09690272	Eh
Electronic Energy	-749.26435434	Eh
One Electron Energy	-1200.21507987	Eh
Two Electron Energy	450.95072553	Eh
Potential Energy	-913.38283972	Eh
Kinetic Energy	455.21538810	Eh
Virial Ratio	2.00648498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61213	0.15806	-0.45407
y	1.02187	-0.08725	0.93461
z	1.02896	-0.63648	0.39248
μ [Debye]			2.82325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16745162	Eh
Dispersion correction	-0.00551555	Eh
Final Single Point Energy	-458.1270969	Eh
CPCM Dielectric	-0.12969971	Eh
Nuclear Repulsion	291.09690272	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF39_orca
O	-0.103946	-0.572121	-1.850719
H	-0.500748	0.296778	-1.455432
H	0.004143	-1.206992	-1.040332
H	0.327265	2.020232	3.558695
H	0.945277	-2.045770	0.529551
H	-0.531437	0.432588	2.366075
O	2.196253	-0.122090	-2.892995
H	2.166558	0.731076	-3.342003
O	-1.102611	1.437563	-0.691876
H	-1.157621	1.043891	0.210738
H	2.305020	-0.764367	-3.603729
H	-2.016522	1.526685	-0.982584
O	0.027070	-1.973567	0.244585
H	-0.380231	-1.317283	0.858226
O	0.467879	1.067755	3.567996
H	0.092683	0.783425	4.408558
O	-1.091858	0.059987	1.641160
H	-1.957072	-0.104661	2.030797
H	0.811453	-0.378508	-2.251507

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	1.035119
O1	H2	1.033774
O1	H19	1.017876
H4	O15	0.962845
H5	O13	0.964118
H6	O17	0.989144
O7	H8	0.964563
O7	H11	0.964102
O9	H10	0.986264
O9	H12	0.963165
O13	H14	0.986488
O15	H16	0.963411
O17	H18	0.963079

Solvation input


CPCM Dielectric	-0.12969925Eh
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	-458.16742871	Eh
Nuclear Repulsion	291.09690272	Eh
Electronic Energy	-749.26433143	Eh
One Electron Energy	-1200.21377581	Eh
Two Electron Energy	450.94944437	Eh
Potential Energy	-913.38134770	Eh
Kinetic Energy	455.21391899	Eh
Virial Ratio	2.00648818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61213	0.15802	-0.45410
y	1.02187	-0.08724	0.93463
z	1.02896	-0.63666	0.39230
μ [Debye]			2.82315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16742871	Eh
Dispersion correction	-0.00551555	Eh
Final Single Point Energy	-458.127074	Eh
CPCM Dielectric	-0.12969925	Eh
Nuclear Repulsion	291.09690272	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