/6H2O/6Agua-solo/basicity/water CONF71

Title:	/6H2O/6Agua-solo/basicity/water CONF71_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499004
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 CONF71_orca
O	-0.129234	0.060644	-1.148811
H	-1.092799	-0.250121	-1.152932
H	0.481484	-0.779138	-1.094193
H	2.890961	-1.639487	1.751308
H	1.775273	-2.128599	-1.825602
H	-2.688110	-1.645418	-1.184119
O	0.243590	1.384828	0.953504
H	-0.579440	1.880076	1.175804
O	-2.079857	2.637597	1.442499
H	-2.514493	2.399059	2.268186
H	0.917503	2.053030	0.816376
H	-2.086797	3.597444	1.434800
O	1.303242	-1.990091	-1.000814
H	1.998810	-1.827274	-0.319354
O	3.132660	-1.417290	0.857932
H	4.006095	-1.778843	0.725599
O	-2.587458	-0.701928	-1.033894
H	-3.172339	-0.283529	-1.681166
H	0.018990	0.625302	-0.290878

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	1.037718
O1	H2	1.012447
O1	H3	1.039805
H4	O15	0.951793
H5	O13	0.960350
H6	O17	0.960662
O7	H11	0.958883
O7	H8	0.985934
O9	H10	0.963103
O9	H12	0.959903
O13	H14	0.987275
O15	H16	0.954527
O17	H18	0.967525

Solvation input


CPCM Dielectric	-0.12171447Eh
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	-458.15734898	Eh
Nuclear Repulsion	282.11963277	Eh
Electronic Energy	-740.27698175	Eh
One Electron Energy	-1183.33596933	Eh
Two Electron Energy	443.05898758	Eh
Potential Energy	-913.45288946	Eh
Kinetic Energy	455.29554048	Eh
Virial Ratio	2.00628561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17216	-0.16809	0.00407
y	0.23038	-0.04181	0.18856
z	0.38864	-0.30626	0.08237
μ [Debye]			0.52313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15734898	Eh
Dispersion correction	-0.00493018	Eh
Final Single Point Energy	-458.12303265	Eh
CPCM Dielectric	-0.12171447	Eh
Nuclear Repulsion	282.11963277	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF71_orca
O	-0.136028	0.055803	-1.142154
H	-1.104144	-0.242947	-1.128677
H	0.466739	-0.791527	-1.104794
H	2.879277	-1.657280	1.746662
H	1.779936	-2.121707	-1.820869
H	-2.677127	-1.644700	-1.194490
O	0.238241	1.385743	0.958260
H	-0.593244	1.876737	1.164305
O	-2.103247	2.628900	1.422762
H	-2.491129	2.395534	2.273919
H	0.907943	2.061954	0.811237
H	-2.057725	3.591673	1.438834
O	1.305725	-1.990586	-0.992764
H	2.001485	-1.813894	-0.312960
O	3.137927	-1.382721	0.861316
H	3.996300	-1.792073	0.712830
O	-2.598167	-0.699893	-1.021195
H	-3.152244	-0.281492	-1.690989
H	0.037561	0.618748	-0.286988

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	1.038436
O1	H2	1.013253
O1	H3	1.040525
H4	O15	0.962351
H5	O13	0.963238
H6	O17	0.963808
O7	H11	0.963005
O7	H8	0.987369
O9	H12	0.963983
O9	H10	0.964044
O13	H14	0.988653
O15	H16	0.962508
O17	H18	0.964720

Solvation input


CPCM Dielectric	-0.12354539Eh
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	-458.15828678	Eh
Nuclear Repulsion	282.06528290	Eh
Electronic Energy	-740.22356968	Eh
One Electron Energy	-1183.22141983	Eh
Two Electron Energy	442.99785015	Eh
Potential Energy	-913.38937203	Eh
Kinetic Energy	455.23108525	Eh
Virial Ratio	2.00643014

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.27268	-0.17131	0.10137
y	0.16905	-0.04397	0.12508
z	0.34736	-0.30616	0.04120
μ [Debye]			0.42241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15828678	Eh
Dispersion correction	-0.00494534	Eh
Final Single Point Energy	-458.12384133	Eh
CPCM Dielectric	-0.12354539	Eh
Nuclear Repulsion	282.0652829	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF71_orca
O	-0.144207	0.044470	-1.123103
H	-1.113565	-0.252410	-1.102696
H	0.457663	-0.802838	-1.077550
H	2.860184	-1.688359	1.727915
H	1.785389	-2.102936	-1.816741
H	-2.663609	-1.641154	-1.211093
O	0.236940	1.394257	0.963003
H	-0.608068	1.871257	1.155220
O	-2.129745	2.615196	1.393914
H	-2.453832	2.388910	2.278378
H	0.889454	2.085985	0.790205
H	-2.012389	3.578153	1.441181
O	1.311498	-1.993117	-0.982744
H	2.009037	-1.793379	-0.308455
O	3.144519	-1.331460	0.865535
H	3.971729	-1.814260	0.691041
O	-2.610452	-0.697121	-1.008314
H	-3.120506	-0.275572	-1.711214
H	0.028002	0.610613	-0.270161

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	1.038116
O1	H2	1.014006
O1	H3	1.040314
H4	O15	0.975665
H5	O13	0.965497
H6	O17	0.967028
O7	H11	0.966500
O7	H8	0.989199
O9	H12	0.971233
O9	H10	0.968769
O13	H14	0.990516
O15	H16	0.973561
O17	H18	0.965364

Solvation input


CPCM Dielectric	-0.12672758Eh
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	-458.15860821	Eh
Nuclear Repulsion	282.16770755	Eh
Electronic Energy	-740.32631576	Eh
One Electron Energy	-1183.37943717	Eh
Two Electron Energy	443.05312141	Eh
Potential Energy	-913.31121681	Eh
Kinetic Energy	455.15260859	Eh
Virial Ratio	2.00660438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.36639	-0.17956	0.18683
y	0.07767	-0.04571	0.03196
z	0.28979	-0.30963	-0.01985
μ [Debye]			0.48443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15860821	Eh
Dispersion correction	-0.00497526	Eh
Final Single Point Energy	-458.12390422	Eh
CPCM Dielectric	-0.12672758	Eh
Nuclear Repulsion	282.16770755	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF71_orca
O	-0.143518	0.044838	-1.122412
H	-1.113191	-0.251072	-1.102972
H	0.457880	-0.802891	-1.078884
H	2.869864	-1.667154	1.733317
H	1.783974	-2.102291	-1.819917
H	-2.666238	-1.638536	-1.209643
O	0.240833	1.393729	0.963677
H	-0.602635	1.870584	1.159300
O	-2.115889	2.616054	1.404679
H	-2.462396	2.387858	2.274579
H	0.892006	2.084668	0.790335
H	-2.025843	3.575720	1.435213
O	1.307381	-1.996306	-0.987875
H	2.002081	-1.804228	-0.309878
O	3.136824	-1.356576	0.859884
H	3.977982	-1.799839	0.698429
O	-2.609646	-0.695360	-1.011564
H	-3.121091	-0.273515	-1.712663
H	0.029681	0.610547	-0.269296

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	1.038187
O1	H2	1.014005
O1	H3	1.040297
H4	O15	0.964682
H5	O13	0.964711
H6	O17	0.965411
O7	H11	0.965127
O7	H8	0.988482
O9	H12	0.964365
O9	H10	0.963777
O13	H14	0.989536
O15	H16	0.964415
O17	H18	0.964919

Solvation input


CPCM Dielectric	-0.12547054Eh
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	-458.15880656	Eh
Nuclear Repulsion	282.37043525	Eh
Electronic Energy	-740.52924181	Eh
One Electron Energy	-1183.76447881	Eh
Two Electron Energy	443.23523700	Eh
Potential Energy	-913.38114564	Eh
Kinetic Energy	455.22233908	Eh
Virial Ratio	2.00645062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34700	-0.17896	0.16804
y	0.14517	-0.04366	0.10151
z	0.29475	-0.30211	-0.00736
μ [Debye]			0.49936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15880656	Eh
Dispersion correction	-0.0049713	Eh
Final Single Point Energy	-458.12422196	Eh
CPCM Dielectric	-0.12547054	Eh
Nuclear Repulsion	282.37043525	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF71_orca
O	-0.146604	0.039986	-1.113353
H	-1.117583	-0.252945	-1.090564
H	0.453660	-0.808744	-1.073817
H	2.865816	-1.669969	1.726788
H	1.785026	-2.094839	-1.817016
H	-2.664150	-1.634511	-1.213273
O	0.241273	1.397833	0.966377
H	-0.607115	1.868731	1.156737
O	-2.119973	2.608954	1.398633
H	-2.448823	2.383298	2.276136
H	0.883228	2.094063	0.781782
H	-2.012589	3.566188	1.431071
O	1.308520	-1.998454	-0.984076
H	2.002832	-1.799000	-0.307536
O	3.136320	-1.347461	0.859767
H	3.969774	-1.801375	0.692035
O	-2.614231	-0.692629	-1.010473
H	-3.108909	-0.269612	-1.723150
H	0.031585	0.606699	-0.261736

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	1.038348
O1	H2	1.014460
O1	H3	1.040299
H4	O15	0.963799
H5	O13	0.964436
H6	O17	0.964760
O7	H11	0.964841
O7	H8	0.988809
O9	H12	0.963784
O9	H10	0.963885
O13	H14	0.989726
O15	H16	0.963752
O17	H18	0.965173

Solvation input


CPCM Dielectric	-0.12622425Eh
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	-458.15895501	Eh
Nuclear Repulsion	282.55578453	Eh
Electronic Energy	-740.71473954	Eh
One Electron Energy	-1184.09641198	Eh
Two Electron Energy	443.38167244	Eh
Potential Energy	-913.38565904	Eh
Kinetic Energy	455.22670403	Eh
Virial Ratio	2.00644130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37489	-0.18190	0.19298
y	0.14032	-0.04448	0.09584
z	0.26738	-0.29878	-0.03140
μ [Debye]			0.55347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15895501	Eh
Dispersion correction	-0.00498245	Eh
Final Single Point Energy	-458.1243238	Eh
CPCM Dielectric	-0.12622425	Eh
Nuclear Repulsion	282.55578453	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF71_orca
O	-0.149779	0.032847	-1.098785
H	-1.122028	-0.257447	-1.078094
H	0.450370	-0.815492	-1.058323
H	2.858061	-1.675057	1.717158
H	1.787386	-2.083378	-1.813352
H	-2.664343	-1.629236	-1.217955
O	0.244164	1.405562	0.968815
H	-0.610792	1.866068	1.157528
O	-2.120970	2.597549	1.393258
H	-2.433763	2.375457	2.276069
H	0.871391	2.109574	0.766313
H	-1.994022	3.551375	1.422207
O	1.310589	-2.001814	-0.979470
H	2.003226	-1.795173	-0.302871
O	3.135245	-1.334663	0.859334
H	3.958841	-1.801268	0.680696
O	-2.618458	-0.688727	-1.013680
H	-3.094915	-0.262609	-1.735019
H	0.027851	0.602616	-0.249459

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	1.038048
O1	H2	1.014873
O1	H3	1.039950
H4	O15	0.963619
H5	O13	0.964027
H6	O17	0.963530
O7	H11	0.964393
O7	H8	0.989256
O9	H12	0.962672
O9	H10	0.962559
O13	H14	0.990067
O15	H16	0.963298
O17	H18	0.963804

Solvation input


CPCM Dielectric	-0.12698261Eh
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	-458.15910548	Eh
Nuclear Repulsion	282.87006472	Eh
Electronic Energy	-741.02917019	Eh
One Electron Energy	-1184.67565978	Eh
Two Electron Energy	443.64648959	Eh
Potential Energy	-913.40014822	Eh
Kinetic Energy	455.24104274	Eh
Virial Ratio	2.00640993

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.38667	-0.18951	0.19717
y	0.13370	-0.04365	0.09005
z	0.23452	-0.29354	-0.05902
μ [Debye]			0.57102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15910548	Eh
Dispersion correction	-0.0049979	Eh
Final Single Point Energy	-458.12441191	Eh
CPCM Dielectric	-0.12698261	Eh
Nuclear Repulsion	282.87006472	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF71_orca
O	-0.152555	0.027972	-1.089725
H	-1.125854	-0.260289	-1.068698
H	0.447835	-0.820088	-1.051533
H	2.854020	-1.676802	1.713235
H	1.787274	-2.078807	-1.810735
H	-2.665978	-1.626325	-1.222066
O	0.244020	1.410931	0.969517
H	-0.615282	1.865821	1.155267
O	-2.126103	2.588610	1.389262
H	-2.418937	2.371345	2.282223
H	0.863058	2.118333	0.757179
H	-1.980196	3.540896	1.416443
O	1.312479	-2.003426	-0.975630
H	2.005512	-1.791263	-0.300754
O	3.134851	-1.328806	0.860758
H	3.953429	-1.799859	0.674188
O	-2.623033	-0.685868	-1.015805
H	-3.085316	-0.257061	-1.745512
H	0.028823	0.600850	-0.243214

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	1.038108
O1	H2	1.015307
O1	H3	1.039775
H4	O15	0.962644
H5	O13	0.963594
H6	O17	0.963767
O7	H11	0.963698
O7	H8	0.989863
O9	H12	0.963782
O9	H10	0.964539
O13	H14	0.990336
O15	H16	0.962689
O17	H18	0.964393

Solvation input


CPCM Dielectric	-0.12759414Eh
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	-458.15918928	Eh
Nuclear Repulsion	282.99572976	Eh
Electronic Energy	-741.15491905	Eh
One Electron Energy	-1184.90869661	Eh
Two Electron Energy	443.75377756	Eh
Potential Energy	-913.40144057	Eh
Kinetic Energy	455.24225128	Eh
Virial Ratio	2.00640744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41574	-0.19265	0.22309
y	0.13719	-0.04308	0.09411
z	0.21128	-0.28945	-0.07816
μ [Debye]			0.64671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15918928	Eh
Dispersion correction	-0.00500614	Eh
Final Single Point Energy	-458.1244405	Eh
CPCM Dielectric	-0.12759414	Eh
Nuclear Repulsion	282.99572976	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF71_orca
O	-0.154566	0.025084	-1.084603
H	-1.128376	-0.261986	-1.064291
H	0.446141	-0.822737	-1.048501
H	2.850912	-1.682314	1.710807
H	1.787484	-2.076771	-1.808250
H	-2.669049	-1.624996	-1.224847
O	0.246448	1.414335	0.968906
H	-0.615562	1.863808	1.156950
O	-2.124544	2.584217	1.391240
H	-2.415124	2.369424	2.283754
H	0.858721	2.125135	0.747801
H	-1.975358	3.534930	1.412512
O	1.314635	-2.003504	-0.972005
H	2.008222	-1.786969	-0.298715
O	3.136546	-1.322420	0.863754
H	3.950180	-1.800522	0.669042
O	-2.626220	-0.684294	-1.018191
H	-3.081370	-0.253923	-1.751405
H	0.028925	0.599649	-0.239535

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	1.038236
O1	H2	1.015445
O1	H3	1.039689
H4	O15	0.963644
H5	O13	0.963462
H6	O17	0.964086
O7	H11	0.963848
O7	H8	0.990176
O9	H12	0.962582
O9	H10	0.962888
O13	H14	0.990591
O15	H16	0.963584
O17	H18	0.964357

Solvation input


CPCM Dielectric	-0.12784428Eh
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	-458.15922072	Eh
Nuclear Repulsion	283.03805714	Eh
Electronic Energy	-741.19727786	Eh
One Electron Energy	-1184.98283593	Eh
Two Electron Energy	443.78555807	Eh
Potential Energy	-913.40099639	Eh
Kinetic Energy	455.24177567	Eh
Virial Ratio	2.00640856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.40884	-0.19615	0.21269
y	0.12672	-0.04230	0.08441
z	0.18330	-0.28765	-0.10435
μ [Debye]			0.63926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15922072	Eh
Dispersion correction	-0.00500913	Eh
Final Single Point Energy	-458.12445195	Eh
CPCM Dielectric	-0.12784428	Eh
Nuclear Repulsion	283.03805714	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF71_orca
O	-0.154566	0.025084	-1.084603
H	-1.128376	-0.261986	-1.064291
H	0.446141	-0.822737	-1.048501
H	2.850912	-1.682314	1.710807
H	1.787484	-2.076771	-1.808250
H	-2.669049	-1.624996	-1.224847
O	0.246448	1.414335	0.968906
H	-0.615562	1.863808	1.156950
O	-2.124544	2.584217	1.391240
H	-2.415124	2.369424	2.283754
H	0.858721	2.125135	0.747801
H	-1.975358	3.534930	1.412512
O	1.314635	-2.003504	-0.972005
H	2.008222	-1.786969	-0.298715
O	3.136546	-1.322420	0.863754
H	3.950180	-1.800522	0.669042
O	-2.626220	-0.684294	-1.018191
H	-3.081370	-0.253923	-1.751405
H	0.028925	0.599649	-0.239535

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	1.038236
O1	H2	1.015445
O1	H3	1.039689
H4	O15	0.963644
H5	O13	0.963462
H6	O17	0.964086
O7	H11	0.963848
O7	H8	0.990176
O9	H12	0.962582
O9	H10	0.962888
O13	H14	0.990591
O15	H16	0.963584
O17	H18	0.964357

Solvation input


CPCM Dielectric	-0.12784354Eh
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	-458.15922454	Eh
Nuclear Repulsion	283.03805714	Eh
Electronic Energy	-741.19728168	Eh
One Electron Energy	-1184.98316556	Eh
Two Electron Energy	443.78588388	Eh
Potential Energy	-913.40122352	Eh
Kinetic Energy	455.24199898	Eh
Virial Ratio	2.00640808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.40884	-0.19638	0.21246
y	0.12672	-0.04210	0.08462
z	0.18330	-0.28750	-0.10420
μ [Debye]			0.63878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15922454	Eh
Dispersion correction	-0.00500913	Eh
Final Single Point Energy	-458.12445577	Eh
CPCM Dielectric	-0.12784354	Eh
Nuclear Repulsion	283.03805714	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