/6H2O/6Agua-solo/basicity/water CONF5

Title:	/6H2O/6Agua-solo/basicity/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498954
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 CONF5_orca
O	-1.854620	-0.054294	-0.702320
H	-2.426434	-0.003754	0.139570
H	-1.182489	-0.843562	-0.616886
H	2.429030	-0.013545	0.305786
H	0.703908	-1.206873	-0.493312
H	-0.161153	2.208486	-1.677629
O	3.444054	-0.264629	1.621812
H	4.285253	-0.537841	1.244967
O	-3.296386	0.111008	1.408533
H	-4.013118	0.727129	1.216775
H	3.631709	0.590110	2.028372
H	-3.736960	-0.734345	1.554228
O	-0.074105	-1.820955	-0.504583
H	-0.005731	-2.298345	-1.339283
O	1.825028	0.076321	-0.474860
H	2.392390	0.033782	-1.251087
O	-0.215348	1.881801	-0.772124
H	0.605055	1.355184	-0.640371
H	-1.261497	0.787451	-0.743255

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	H2	1.018972
O1	H3	1.040194
O1	H19	1.030536
H4	O15	0.991112
H5	O13	0.991225
H6	O17	0.964157
O7	H8	0.961391
O7	H11	0.964927
O9	H10	0.964407
O9	H12	0.964341
O13	H14	0.964002
O15	H16	0.962412
O17	H18	0.983741

Solvation input


CPCM Dielectric	-0.13050204Eh
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	-458.16710057	Eh
Nuclear Repulsion	290.75492407	Eh
Electronic Energy	-748.92202464	Eh
One Electron Energy	-1199.70045788	Eh
Two Electron Energy	450.77843324	Eh
Potential Energy	-913.37334433	Eh
Kinetic Energy	455.20624376	Eh
Virial Ratio	2.00650443

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.34527	-0.66069	0.68458
y	0.17909	0.00266	0.18175
z	-1.25442	-0.07663	-1.33105
μ [Debye]			3.83244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16710057	Eh
Dispersion correction	-0.00549077	Eh
Final Single Point Energy	-458.12667386	Eh
CPCM Dielectric	-0.13050204	Eh
Nuclear Repulsion	290.75492407	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF5_orca
O	-1.873207	0.015106	-0.683353
H	-2.337893	0.062388	0.226965
H	-1.265231	-0.823483	-0.725137
H	2.517489	0.005189	0.265069
H	0.648526	-1.349805	-0.535420
H	-0.107880	2.247933	-1.548218
O	3.474946	-0.129923	1.683580
H	4.356546	-0.516004	1.392517
O	-3.352320	0.108822	1.410244
H	-4.104070	0.675336	1.202318
H	3.670080	0.775317	1.893794
H	-3.735724	-0.769023	1.531301
O	-0.187916	-1.850691	-0.572823
H	-0.147324	-2.333035	-1.403314
O	1.874067	-0.026940	-0.470487
H	2.419529	-0.002595	-1.281214
O	-0.157867	1.842995	-0.674434
H	0.620265	1.255149	-0.638312
H	-1.224054	0.806727	-0.767731

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	H2	1.023156
O1	H3	1.036635
O1	H19	1.027221
H4	O15	0.977787
H5	O13	0.975664
H6	O17	0.964351
O7	H8	1.005482
O7	H11	0.949593
O9	H10	0.964002
O9	H12	0.965539
O13	H14	0.961259
O15	H16	0.977446
O17	H18	0.975888

Solvation input


CPCM Dielectric	-0.13049701Eh
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	-458.16713060	Eh
Nuclear Repulsion	290.69773939	Eh
Electronic Energy	-748.86486999	Eh
One Electron Energy	-1199.58729482	Eh
Two Electron Energy	450.72242483	Eh
Potential Energy	-913.38047767	Eh
Kinetic Energy	455.21334706	Eh
Virial Ratio	2.00648879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.47773	-0.74622	0.73151
y	0.10072	0.01143	0.11215
z	-1.55722	-0.12426	-1.68148
μ [Debye]			4.66962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.1671306	Eh
Dispersion correction	-0.00541963	Eh
Final Single Point Energy	-458.12183134	Eh
CPCM Dielectric	-0.13049701	Eh
Nuclear Repulsion	290.69773939	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF5_orca
O	-1.857085	-0.035163	-0.700552
H	-2.424794	0.010303	0.142802
H	-1.202948	-0.835626	-0.629983
H	2.448364	-0.013318	0.300666
H	0.687262	-1.248031	-0.507035
H	-0.143446	2.217046	-1.643605
O	3.456720	-0.229911	1.643736
H	4.303610	-0.519859	1.274806
O	-3.308763	0.109969	1.405829
H	-4.035836	0.713438	1.215582
H	3.641253	0.645061	1.987046
H	-3.733947	-0.743140	1.549699
O	-0.105831	-1.832405	-0.526892
H	-0.047898	-2.305701	-1.363977
O	1.839072	0.045901	-0.472348
H	2.404050	0.018148	-1.253966
O	-0.195419	1.871748	-0.745785
H	0.614197	1.329339	-0.638331
H	-1.250199	0.795434	-0.733029

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	H2	1.017648
O1	H3	1.036155
O1	H19	1.029202
H4	O15	0.986050
H5	O13	0.985334
H6	O17	0.963334
O7	H8	0.968195
O7	H11	0.957857
O9	H10	0.963848
O9	H12	0.963989
O13	H14	0.963367
O15	H16	0.964830
O17	H18	0.980424

Solvation input


CPCM Dielectric	-0.13067281Eh
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	-458.16695326	Eh
Nuclear Repulsion	290.32057618	Eh
Electronic Energy	-748.48752945	Eh
One Electron Energy	-1198.81987824	Eh
Two Electron Energy	450.33234879	Eh
Potential Energy	-913.40179838	Eh
Kinetic Energy	455.23484512	Eh
Virial Ratio	2.00644087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.34490	-0.69264	0.65226
y	0.17686	0.00648	0.18334
z	-1.32604	-0.09166	-1.41770
μ [Debye]			3.99388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16695326	Eh
Dispersion correction	-0.00547222	Eh
Final Single Point Energy	-458.12673554	Eh
CPCM Dielectric	-0.13067281	Eh
Nuclear Repulsion	290.32057618	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF5_orca
O	-1.859189	-0.039553	-0.700707
H	-2.425339	0.007635	0.144976
H	-1.198561	-0.837842	-0.629625
H	2.436904	-0.023046	0.302513
H	0.687077	-1.235937	-0.503590
H	-0.142847	2.217366	-1.650384
O	3.455718	-0.232824	1.637597
H	4.297960	-0.530826	1.278653
O	-3.306388	0.109484	1.408836
H	-4.031835	0.714563	1.214764
H	3.644554	0.646586	1.987962
H	-3.734139	-0.743095	1.551033
O	-0.099941	-1.833836	-0.523634
H	-0.037397	-2.304636	-1.362380
O	1.833991	0.051097	-0.478669
H	2.403806	0.019756	-1.253809
O	-0.198349	1.874726	-0.750683
H	0.617276	1.338630	-0.630659
H	-1.254883	0.794965	-0.737590

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	H2	1.018790
O1	H3	1.038628
O1	H19	1.031003
H4	O15	0.989569
H5	O13	0.988576
H6	O17	0.964336
O7	H8	0.962818
O7	H11	0.965286
O9	H10	0.964395
O9	H12	0.964408
O13	H14	0.963877
O15	H16	0.962556
O17	H18	0.983386

Solvation input


CPCM Dielectric	-0.13041972Eh
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	-458.16709933	Eh
Nuclear Repulsion	290.23378421	Eh
Electronic Energy	-748.40088354	Eh
One Electron Energy	-1198.66789501	Eh
Two Electron Energy	450.26701147	Eh
Potential Energy	-913.37505793	Eh
Kinetic Energy	455.20795860	Eh
Virial Ratio	2.00650063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.35239	-0.68019	0.67220
y	0.17957	0.00462	0.18419
z	-1.29672	-0.08703	-1.38375
μ [Debye]			3.93817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16709933	Eh
Dispersion correction	-0.00547351	Eh
Final Single Point Energy	-458.12682514	Eh
CPCM Dielectric	-0.13041972	Eh
Nuclear Repulsion	290.23378421	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF5_orca
O	-1.859142	-0.032370	-0.700966
H	-2.431983	0.011534	0.140054
H	-1.205258	-0.834515	-0.629463
H	2.442807	-0.025229	0.300459
H	0.680759	-1.250031	-0.511753
H	-0.135528	2.219425	-1.638466
O	3.460434	-0.216968	1.643950
H	4.304145	-0.523295	1.291001
O	-3.309705	0.108911	1.407014
H	-4.039337	0.709420	1.214935
H	3.649752	0.668073	1.974899
H	-3.731808	-0.746250	1.550243
O	-0.111051	-1.838911	-0.532655
H	-0.054472	-2.307032	-1.373227
O	1.837977	0.038990	-0.478349
H	2.407181	0.012688	-1.254968
O	-0.189243	1.871366	-0.740997
H	0.622462	1.328710	-0.629481
H	-1.249671	0.798736	-0.727494

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	H2	1.018523
O1	H3	1.037359
O1	H19	1.030968
H4	O15	0.988173
H5	O13	0.987005
H6	O17	0.964096
O7	H8	0.964499
O7	H11	0.963673
O9	H10	0.964297
O9	H12	0.964358
O13	H14	0.963794
O15	H16	0.963235
O17	H18	0.982739

Solvation input


CPCM Dielectric	-0.13042634Eh
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	-458.16708502	Eh
Nuclear Repulsion	290.08572001	Eh
Electronic Energy	-748.25280503	Eh
One Electron Energy	-1198.36882615	Eh
Two Electron Energy	450.11602113	Eh
Potential Energy	-913.37672333	Eh
Kinetic Energy	455.20963831	Eh
Virial Ratio	2.00649689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.34336	-0.68959	0.65377
y	0.17458	0.00660	0.18118
z	-1.31033	-0.09092	-1.40125
μ [Debye]			3.95717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16708502	Eh
Dispersion correction	-0.0054672	Eh
Final Single Point Energy	-458.12687105	Eh
CPCM Dielectric	-0.13042634	Eh
Nuclear Repulsion	290.08572001	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF5_orca
O	-1.860746	-0.024284	-0.699953
H	-2.433403	0.017807	0.141047
H	-1.214170	-0.831470	-0.633643
H	2.444856	-0.031816	0.299999
H	0.670435	-1.264132	-0.521559
H	-0.123080	2.219965	-1.623649
O	3.468107	-0.196115	1.648623
H	4.311511	-0.507560	1.300653
O	-3.315165	0.107832	1.405846
H	-4.048518	0.703557	1.213330
H	3.657372	0.693336	1.963187
H	-3.731748	-0.750082	1.548248
O	-0.125155	-1.846074	-0.543777
H	-0.074096	-2.310038	-1.387026
O	1.840980	0.024479	-0.479278
H	2.411694	0.000406	-1.254926
O	-0.177654	1.866396	-0.728584
H	0.631231	1.318657	-0.621684
H	-1.244265	0.802446	-0.721945

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	H2	1.018326
O1	H3	1.036343
O1	H19	1.031511
H4	O15	0.987476
H5	O13	0.985958
H6	O17	0.963914
O7	H8	0.964060
O7	H11	0.962234
O9	H10	0.964239
O9	H12	0.964280
O13	H14	0.963815
O15	H16	0.963288
O17	H18	0.982721

Solvation input


CPCM Dielectric	-0.13035112Eh
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	-458.16706112	Eh
Nuclear Repulsion	289.89250429	Eh
Electronic Energy	-748.05956541	Eh
One Electron Energy	-1197.97838262	Eh
Two Electron Energy	449.91881721	Eh
Potential Energy	-913.38007494	Eh
Kinetic Energy	455.21301381	Eh
Virial Ratio	2.00648937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.34038	-0.69749	0.64289
y	0.17145	0.00883	0.18028
z	-1.32294	-0.09465	-1.41759
μ [Debye]			3.98289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16706112	Eh
Dispersion correction	-0.00546055	Eh
Final Single Point Energy	-458.12691129	Eh
CPCM Dielectric	-0.13035112	Eh
Nuclear Repulsion	289.89250429	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF5_orca
O	-1.865233	0.003227	-0.697921
H	-2.443354	0.035808	0.139833
H	-1.242775	-0.821340	-0.648594
H	2.451565	-0.053885	0.299513
H	0.638152	-1.310043	-0.545331
H	-0.083318	2.222674	-1.575030
O	3.491399	-0.128845	1.664165
H	4.332822	-0.461870	1.333480
O	-3.331535	0.103678	1.401707
H	-4.076586	0.684935	1.209075
H	3.680998	0.782949	1.916589
H	-3.731107	-0.762863	1.541681
O	-0.170859	-1.869709	-0.580878
H	-0.132816	-2.315563	-1.434994
O	1.848624	-0.025143	-0.481154
H	2.423046	-0.040639	-1.254181
O	-0.137678	1.850897	-0.687192
H	0.661542	1.283476	-0.598600
H	-1.225129	0.815747	-0.696690

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	H2	1.018390
O1	H3	1.034310
O1	H19	1.034371
H4	O15	0.986816
H5	O13	0.984372
H6	O17	0.964069
O7	H8	0.963458
O7	H11	0.964901
O9	H10	0.964400
O9	H12	0.964440
O13	H14	0.964234
O15	H16	0.963209
O17	H18	0.984158

Solvation input


CPCM Dielectric	-0.13029169Eh
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	-458.16695431	Eh
Nuclear Repulsion	289.17857612	Eh
Electronic Energy	-747.34553043	Eh
One Electron Energy	-1196.56069354	Eh
Two Electron Energy	449.21516312	Eh
Potential Energy	-913.36286636	Eh
Kinetic Energy	455.19591205	Eh
Virial Ratio	2.00652695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.32867	-0.71859	0.61008
y	0.16671	0.01606	0.18277
z	-1.36386	-0.10547	-1.46933
μ [Debye]			4.07047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16695431	Eh
Dispersion correction	-0.00543986	Eh
Final Single Point Energy	-458.12697074	Eh
CPCM Dielectric	-0.13029169	Eh
Nuclear Repulsion	289.17857612	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF5_orca
O	-1.865529	0.009812	-0.696935
H	-2.444705	0.040744	0.140417
H	-1.249619	-0.819019	-0.652698
H	2.450146	-0.058002	0.301221
H	0.629068	-1.320509	-0.547403
H	-0.071693	2.223181	-1.560400
O	3.497000	-0.109792	1.661217
H	4.339203	-0.443284	1.336015
O	-3.335432	0.103581	1.400313
H	-4.082998	0.681026	1.206270
H	3.684298	0.801252	1.909421
H	-3.730814	-0.765077	1.538832
O	-0.182800	-1.875545	-0.590559
H	-0.144764	-2.313569	-1.448551
O	1.847456	-0.039576	-0.480414
H	2.422581	-0.055103	-1.252347
O	-0.125844	1.844589	-0.675134
H	0.670716	1.271284	-0.592903
H	-1.218646	0.817552	-0.690720

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	H19	1.034862
O1	H2	1.018607
O1	H3	1.033568
H4	O15	0.987182
H5	O13	0.984407
H6	O17	0.964344
O7	H8	0.962434
O7	H11	0.962646
O9	H10	0.964339
O9	H12	0.964407
O13	H14	0.964086
O15	H16	0.962751
O17	H18	0.984860

Solvation input


CPCM Dielectric	-0.13017674Eh
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	-458.16697058	Eh
Nuclear Repulsion	289.17539726	Eh
Electronic Energy	-747.34236783	Eh
One Electron Energy	-1196.55433118	Eh
Two Electron Energy	449.21196335	Eh
Potential Energy	-913.37307438	Eh
Kinetic Energy	455.20610381	Eh
Virial Ratio	2.00650445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.32821	-0.71764	0.61057
y	0.16946	0.01842	0.18788
z	-1.36310	-0.10504	-1.46814
μ [Debye]			4.06968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16697058	Eh
Dispersion correction	-0.00544006	Eh
Final Single Point Energy	-458.12698634	Eh
CPCM Dielectric	-0.13017674	Eh
Nuclear Repulsion	289.17539726	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF5_orca
O	-1.865529	0.009812	-0.696935
H	-2.444705	0.040744	0.140417
H	-1.249619	-0.819019	-0.652698
H	2.450146	-0.058002	0.301221
H	0.629068	-1.320509	-0.547403
H	-0.071693	2.223181	-1.560400
O	3.497000	-0.109792	1.661217
H	4.339203	-0.443284	1.336015
O	-3.335432	0.103581	1.400313
H	-4.082998	0.681026	1.206270
H	3.684298	0.801252	1.909421
H	-3.730814	-0.765077	1.538832
O	-0.182800	-1.875545	-0.590559
H	-0.144764	-2.313569	-1.448551
O	1.847456	-0.039576	-0.480414
H	2.422581	-0.055103	-1.252347
O	-0.125844	1.844589	-0.675134
H	0.670716	1.271284	-0.592903
H	-1.218646	0.817552	-0.690720

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	H19	1.034862
O1	H2	1.018607
O1	H3	1.033568
H4	O15	0.987182
H5	O13	0.984407
H6	O17	0.964344
O7	H8	0.962434
O7	H11	0.962646
O9	H10	0.964339
O9	H12	0.964407
O13	H14	0.964086
O15	H16	0.962751
O17	H18	0.984860

Solvation input


CPCM Dielectric	-0.13017592Eh
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	-458.16692853	Eh
Nuclear Repulsion	289.17539726	Eh
Electronic Energy	-747.34232579	Eh
One Electron Energy	-1196.55192246	Eh
Two Electron Energy	449.20959667	Eh
Potential Energy	-913.37030300	Eh
Kinetic Energy	455.20337447	Eh
Virial Ratio	2.00651040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.32821	-0.71763	0.61058
y	0.16946	0.01827	0.18773
z	-1.36310	-0.10491	-1.46801
μ [Debye]			4.06935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16692853	Eh
Dispersion correction	-0.00544006	Eh
Final Single Point Energy	-458.1269443	Eh
CPCM Dielectric	-0.13017592	Eh
Nuclear Repulsion	289.17539726	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