/6H2O/6Agua-BF3/acidity/water CONF1

Title:	/6H2O/6Agua-BF3/acidity/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498463
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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
/6H2O/6Agua-BF3/acidity/water CONF1_orca
B	-1.594011	-0.025535	0.017094
F	-1.494852	-1.422404	0.026659
F	-1.014400	0.432463	-1.169009
F	-2.938279	0.322403	0.040404
O	-0.883452	0.557302	1.141538
H	-1.456190	0.589274	1.904270
H	2.184766	0.051738	1.292830
H	0.200194	2.481387	-0.911027
H	1.458557	-1.920352	0.766509
O	1.669718	-0.553508	-1.806204
H	0.770095	-0.208703	-1.770227
O	2.819619	1.126808	0.027877
H	2.115040	1.798702	0.065536
H	1.636131	-1.360082	-1.248105
H	2.557324	0.538014	-0.710053
O	0.482488	2.638569	-0.005980
H	-0.005169	1.960856	0.501547
O	1.594223	-0.526572	1.821082
H	0.700537	-0.192113	1.627517
O	1.207100	-2.516317	0.025694
H	0.251089	-2.411083	-0.043434

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.452228
B1	F2	1.400417
B1	F4	1.388762
B1	F3	1.397337
O5	H6	0.954364
H7	O18	0.980935
H8	O16	0.960992
H9	O20	0.983469
O10	H11	0.964109
O10	H14	0.981409
O12	H13	0.974316
O12	H15	0.979805
O16	H17	0.977081
O18	H19	0.973655
O20	H21	0.964267

Solvation input


CPCM Dielectric	-0.10484073Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28455646	Eh
Nuclear Repulsion	684.48385610	Eh
Electronic Energy	-1465.76841256	Eh
One Electron Energy	-2461.79112888	Eh
Two Electron Energy	996.02271632	Eh
Potential Energy	-1557.97155415	Eh
Kinetic Energy	776.68699770	Eh
Virial Ratio	2.00591945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.12289	-17.54975	-1.42686
y	1.89410	-1.31843	0.57566
z	2.41002	-2.10576	0.30426
μ [Debye]			3.98657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28455646	Eh
Dispersion correction	-0.00895193	Eh
Final Single Point Energy	-781.20725387	Eh
CPCM Dielectric	-0.10484073	Eh
Nuclear Repulsion	684.4838561	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF1_orca
B	-1.623045	-0.051606	0.010876
F	-1.551752	-1.458207	0.034448
F	-1.051939	0.385371	-1.197507
F	-2.966985	0.318761	0.040301
O	-0.887019	0.544829	1.116055
H	-1.440803	0.605669	1.901502
H	2.170649	0.055967	1.269004
H	0.240492	2.519434	-0.888014
H	1.449534	-1.899880	0.752208
O	1.689421	-0.585355	-1.843386
H	0.814552	-0.174942	-1.790132
O	2.846111	1.142118	0.003359
H	2.114822	1.787474	0.062509
H	1.610539	-1.352530	-1.231076
H	2.544153	0.528385	-0.701212
O	0.493497	2.682908	0.026440
H	-0.005892	2.001926	0.518979
O	1.614668	-0.520263	1.838991
H	0.711140	-0.186531	1.679449
O	1.220775	-2.549045	0.045989
H	0.267620	-2.433609	-0.054390

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.455641
B1	F2	1.408604
B1	F4	1.394350
B1	F3	1.406165
O5	H6	0.962967
H7	O18	0.982874
H8	O16	0.962788
H9	O20	0.986150
O10	H11	0.967817
O10	H14	0.984735
O12	H13	0.977122
O12	H15	0.981971
O16	H17	0.977610
O18	H19	0.976316
O20	H21	0.965353

Solvation input


CPCM Dielectric	-0.10780466Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28437860	Eh
Nuclear Repulsion	677.38049258	Eh
Electronic Energy	-1458.66487117	Eh
One Electron Energy	-2447.33584410	Eh
Two Electron Energy	988.67097292	Eh
Potential Energy	-1557.83198300	Eh
Kinetic Energy	776.54760440	Eh
Virial Ratio	2.00609979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.36723	-17.79489	-1.42766
y	2.18765	-1.47710	0.71055
z	2.50141	-2.12205	0.37936
μ [Debye]			4.16655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2843786	Eh
Dispersion correction	-0.00881987	Eh
Final Single Point Energy	-781.21041607	Eh
CPCM Dielectric	-0.10780466	Eh
Nuclear Repulsion	677.38049258	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF1_orca
B	-1.661671	-0.079371	0.003132
F	-1.618796	-1.494007	0.049066
F	-1.100898	0.330306	-1.229195
F	-3.004013	0.314157	0.044742
O	-0.896194	0.528683	1.083781
H	-1.424085	0.621992	1.889814
H	2.168210	0.061727	1.278450
H	0.292403	2.580928	-0.855413
H	1.431979	-1.902117	0.774985
O	1.711870	-0.595451	-1.865565
H	0.847849	-0.164227	-1.822999
O	2.853375	1.141470	-0.006383
H	2.124756	1.789932	0.042080
H	1.599384	-1.359501	-1.258712
H	2.556140	0.546322	-0.723758
O	0.514200	2.725705	0.072139
H	-0.007101	2.038194	0.532979
O	1.629529	-0.520488	1.856085
H	0.725007	-0.183024	1.711382
O	1.238523	-2.544815	0.054975
H	0.280084	-2.475490	-0.037383

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.457219
B1	F2	1.416031
B1	F4	1.399456
B1	F3	1.414543
O5	H6	0.968021
H7	O18	0.981231
H8	O16	0.964628
H9	O20	0.984327
O10	H11	0.966591
O10	H14	0.982189
O12	H13	0.976595
O12	H15	0.978354
O16	H17	0.978161
O18	H19	0.976207
O20	H21	0.965371

Solvation input


CPCM Dielectric	-0.10906486Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28231263	Eh
Nuclear Repulsion	671.28935277	Eh
Electronic Energy	-1452.57166540	Eh
One Electron Energy	-2435.24158466	Eh
Two Electron Energy	982.66991926	Eh
Potential Energy	-1557.76821816	Eh
Kinetic Energy	776.48590552	Eh
Virial Ratio	2.00617707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.72941	-18.07324	-1.34383
y	2.46083	-1.67888	0.78195
z	2.53835	-2.16069	0.37766
μ [Debye]			4.06684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28231263	Eh
Dispersion correction	-0.00865733	Eh
Final Single Point Energy	-781.21145792	Eh
CPCM Dielectric	-0.10906486	Eh
Nuclear Repulsion	671.28935277	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF1_orca
B	-1.689334	-0.091790	-0.003191
F	-1.654641	-1.507533	0.058045
F	-1.138785	0.301582	-1.247729
F	-3.030614	0.308880	0.050258
O	-0.908419	0.521332	1.060791
H	-1.418554	0.626068	1.874065
H	2.173122	0.054397	1.280561
H	0.316269	2.639964	-0.832910
H	1.446495	-1.891233	0.767519
O	1.717132	-0.602697	-1.880988
H	0.854825	-0.174865	-1.844893
O	2.860168	1.141562	-0.011922
H	2.128961	1.786537	0.042527
H	1.610863	-1.352259	-1.257766
H	2.562641	0.545467	-0.728208
O	0.531012	2.750695	0.100475
H	0.003193	2.050380	0.533227
O	1.634756	-0.516376	1.868106
H	0.733264	-0.184544	1.711681
O	1.244833	-2.545742	0.061146
H	0.283375	-2.498863	-0.006753

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.455268
B1	F2	1.417491
B1	F4	1.400866
B1	F3	1.416588
O5	H6	0.965724
H7	O18	0.980219
H8	O16	0.964149
H9	O20	0.983876
O10	H11	0.963284
O10	H14	0.980582
O12	H13	0.976535
O12	H15	0.978221
O16	H17	0.977910
O18	H19	0.973277
O20	H21	0.964992

Solvation input


CPCM Dielectric	-0.10990620Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28102853	Eh
Nuclear Repulsion	667.95843982	Eh
Electronic Energy	-1449.23946835	Eh
One Electron Energy	-2428.56679207	Eh
Two Electron Energy	979.32732373	Eh
Potential Energy	-1557.76507685	Eh
Kinetic Energy	776.48404833	Eh
Virial Ratio	2.00617782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.00235	-18.25712	-1.25477
y	2.58825	-1.77441	0.81383
z	2.55784	-2.18777	0.37007
μ [Debye]			3.91613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28102853	Eh
Dispersion correction	-0.0085666	Eh
Final Single Point Energy	-781.21177922	Eh
CPCM Dielectric	-0.1099062	Eh
Nuclear Repulsion	667.95843982	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF1_orca
B	-1.708969	-0.098595	-0.009354
F	-1.670820	-1.512295	0.058454
F	-1.170447	0.289754	-1.258257
F	-3.050247	0.299901	0.056368
O	-0.919589	0.516595	1.042302
H	-1.417545	0.622177	1.858270
H	2.181375	0.059393	1.286796
H	0.330225	2.691184	-0.816169
H	1.455198	-1.894012	0.775587
O	1.717305	-0.610901	-1.887001
H	0.856262	-0.178568	-1.864478
O	2.866780	1.141271	-0.016760
H	2.136528	1.785804	0.050032
H	1.605472	-1.357536	-1.263513
H	2.566116	0.543945	-0.730783
O	0.546538	2.763130	0.120578
H	0.010993	2.054899	0.527852
O	1.641803	-0.512220	1.869770
H	0.740560	-0.182496	1.712834
O	1.252494	-2.547120	0.070186
H	0.290539	-2.513308	0.011174

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.451744
B1	F3	1.414418
B1	F2	1.415839
B1	F4	1.400766
O5	H6	0.961723
H7	O18	0.978641
H8	O16	0.964086
H9	O20	0.982461
O10	H11	0.963750
O10	H14	0.979136
O12	H13	0.976295
O12	H15	0.978277
O16	H17	0.976868
O18	H19	0.972412
O20	H21	0.964356

Solvation input


CPCM Dielectric	-0.11014932Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28026730	Eh
Nuclear Repulsion	666.13060928	Eh
Electronic Energy	-1447.41087658	Eh
One Electron Energy	-2424.95785459	Eh
Two Electron Energy	977.54697801	Eh
Potential Energy	-1557.79086036	Eh
Kinetic Energy	776.51059306	Eh
Virial Ratio	2.00614245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.17761	-18.38746	-1.20985
y	2.66519	-1.82215	0.84304
z	2.57861	-2.21592	0.36269
μ [Debye]			3.85984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2802673	Eh
Dispersion correction	-0.0085003	Eh
Final Single Point Energy	-781.21190727	Eh
CPCM Dielectric	-0.11014932	Eh
Nuclear Repulsion	666.13060928	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF1_orca
B	-1.716027	-0.099394	-0.012937
F	-1.673307	-1.511650	0.053060
F	-1.185220	0.291612	-1.261419
F	-3.058158	0.294761	0.060076
O	-0.923672	0.516371	1.033993
H	-1.417657	0.620243	1.852094
H	2.187513	0.057451	1.285724
H	0.335267	2.705338	-0.808666
H	1.457395	-1.895831	0.780947
O	1.714356	-0.614751	-1.885823
H	0.852124	-0.185065	-1.869506
O	2.866714	1.141776	-0.017230
H	2.142083	1.791427	0.049672
H	1.605553	-1.358863	-1.258942
H	2.566621	0.545330	-0.731417
O	0.551695	2.764746	0.127648
H	0.015976	2.054888	0.526943
O	1.645199	-0.509229	1.871799
H	0.743757	-0.183652	1.709829
O	1.255374	-2.550099	0.076171
H	0.294992	-2.514397	0.011824

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450192
B1	F3	1.411860
B1	F2	1.414443
B1	F4	1.400716
O5	H6	0.961301
H7	O18	0.979140
H8	O16	0.962837
H9	O20	0.982644
O10	H11	0.963504
O10	H14	0.979041
O12	H13	0.975506
O12	H15	0.977684
O16	H17	0.974849
O18	H19	0.972025
O20	H21	0.963197

Solvation input


CPCM Dielectric	-0.11014961Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28006613	Eh
Nuclear Repulsion	665.71372515	Eh
Electronic Energy	-1446.99379128	Eh
One Electron Energy	-2424.13685836	Eh
Two Electron Energy	977.14306708	Eh
Potential Energy	-1557.81437311	Eh
Kinetic Energy	776.53430698	Eh
Virial Ratio	2.00611146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.25047	-18.42991	-1.17944
y	2.67658	-1.82411	0.85247
z	2.58717	-2.24277	0.34440
μ [Debye]			3.80115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28006613	Eh
Dispersion correction	-0.00848209	Eh
Final Single Point Energy	-781.2119302	Eh
CPCM Dielectric	-0.11014961	Eh
Nuclear Repulsion	665.71372515	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF1_orca
B	-1.722590	-0.101010	-0.016849
F	-1.677678	-1.512896	0.048233
F	-1.198782	0.291460	-1.266165
F	-3.065823	0.290249	0.063225
O	-0.926832	0.515504	1.026384
H	-1.417694	0.619412	1.847055
H	2.191845	0.062648	1.286351
H	0.346033	2.722561	-0.802741
H	1.461766	-1.897747	0.783098
O	1.711282	-0.618226	-1.885139
H	0.848821	-0.188994	-1.871419
O	2.870173	1.143072	-0.019851
H	2.145187	1.791968	0.054353
H	1.603431	-1.361310	-1.257201
H	2.566032	0.546015	-0.731402
O	0.557149	2.766028	0.136173
H	0.015125	2.053754	0.522624
O	1.649937	-0.507730	1.869408
H	0.747625	-0.182547	1.711305
O	1.258233	-2.551987	0.078991
H	0.297344	-2.519200	0.017360

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449709
B1	F3	1.410389
B1	F2	1.414099
B1	F4	1.401346
O5	H6	0.961896
H7	O18	0.979260
H8	O16	0.963337
H9	O20	0.982457
O10	H11	0.963466
O10	H14	0.978832
O12	H13	0.975796
O12	H15	0.977386
O16	H17	0.974920
O18	H19	0.972064
O20	H21	0.963422

Solvation input


CPCM Dielectric	-0.11029392Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27984963	Eh
Nuclear Repulsion	665.14935897	Eh
Electronic Energy	-1446.42920860	Eh
One Electron Energy	-2423.02520911	Eh
Two Electron Energy	976.59600052	Eh
Potential Energy	-1557.81193227	Eh
Kinetic Energy	776.53208264	Eh
Virial Ratio	2.00611406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.31441	-18.47782	-1.16341
y	2.69840	-1.83386	0.86454
z	2.61267	-2.26214	0.35054
μ [Debye]			3.79046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27984963	Eh
Dispersion correction	-0.00846337	Eh
Final Single Point Energy	-781.21193179	Eh
CPCM Dielectric	-0.11029392	Eh
Nuclear Repulsion	665.14935897	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF1_orca
B	-1.722590	-0.101010	-0.016849
F	-1.677678	-1.512896	0.048233
F	-1.198782	0.291460	-1.266165
F	-3.065823	0.290249	0.063225
O	-0.926832	0.515504	1.026384
H	-1.417694	0.619412	1.847055
H	2.191845	0.062648	1.286351
H	0.346033	2.722561	-0.802741
H	1.461766	-1.897747	0.783098
O	1.711282	-0.618226	-1.885139
H	0.848821	-0.188994	-1.871419
O	2.870173	1.143072	-0.019851
H	2.145187	1.791968	0.054353
H	1.603431	-1.361310	-1.257201
H	2.566032	0.546015	-0.731402
O	0.557149	2.766028	0.136173
H	0.015125	2.053754	0.522624
O	1.649937	-0.507730	1.869408
H	0.747625	-0.182547	1.711305
O	1.258233	-2.551987	0.078991
H	0.297344	-2.519200	0.017360

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449709
B1	F3	1.410389
B1	F2	1.414099
B1	F4	1.401346
O5	H6	0.961896
H7	O18	0.979260
H8	O16	0.963337
H9	O20	0.982457
O10	H11	0.963466
O10	H14	0.978832
O12	H13	0.975796
O12	H15	0.977386
O16	H17	0.974920
O18	H19	0.972064
O20	H21	0.963422

Solvation input


CPCM Dielectric	-0.11029321Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27981389	Eh
Nuclear Repulsion	665.14935897	Eh
Electronic Energy	-1446.42917285	Eh
One Electron Energy	-2423.02315280	Eh
Two Electron Energy	976.59397995	Eh
Potential Energy	-1557.80961283	Eh
Kinetic Energy	776.52979894	Eh
Virial Ratio	2.00611698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.31441	-18.47766	-1.16325
y	2.69840	-1.83381	0.86459
z	2.61267	-2.26212	0.35055
μ [Debye]			3.79022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27981389	Eh
Dispersion correction	-0.00846337	Eh
Final Single Point Energy	-781.21189605	Eh
CPCM Dielectric	-0.11029321	Eh
Nuclear Repulsion	665.14935897	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