/8H2O/8h2O-BF3/water CONF5

Title:	/8H2O/8h2O-BF3/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495935
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/water CONF5_orca
B	1.094103	0.694100	-1.030931
F	0.970596	1.606386	-2.065958
F	0.163184	-0.331236	-1.177604
F	2.385404	0.150133	-1.005727
O	0.889962	1.423276	0.261796
H	0.229177	2.214128	0.204392
H	0.572726	0.829467	1.080158
H	2.212323	-3.091345	-0.803047
H	-1.436402	-2.419080	-0.609501
O	0.038704	0.095206	2.170716
H	-0.919260	0.055000	1.957319
O	-0.800868	3.287547	0.142751
H	-1.573616	2.772295	-0.206345
H	0.337356	-0.840922	2.081665
H	-0.547936	3.880418	-0.574633
O	2.630075	-2.645442	-0.058882
H	2.691808	-1.724377	-0.345167
O	-1.742311	-2.651474	0.273152
H	-0.920418	-2.709433	0.799423
O	-2.725882	1.684095	-0.773359
H	-2.708149	0.979322	-0.090049
H	-2.278177	1.291854	-1.533881
O	0.621970	-2.500616	1.724974
H	1.381976	-2.584801	1.100867
H	0.823022	-3.074633	2.471693
O	-2.523505	-0.217473	1.185204
H	-2.330966	-1.121885	0.838923
H	-3.280529	-0.318426	1.772199

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.392637
B1	F4	1.401426
B1	F2	1.385208
B1	O5	1.498170
O5	H6	1.032172
O5	H7	1.059700
H8	O16	0.962875
H9	O18	0.962634
O10	H11	0.982268
O10	H14	0.986640
O12	H13	0.992216
O12	H15	0.964422
O16	H17	0.966504
O18	H19	0.977665
O20	H22	0.965757
O20	H21	0.981800
O23	H24	0.987019
O23	H25	0.963071
O26	H27	0.987392
O26	H28	0.963245

Solvation input


CPCM Dielectric	-0.07177645Eh
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	-934.31677762	Eh
Nuclear Repulsion	944.74025531	Eh
Electronic Energy	-1879.05703293	Eh
One Electron Energy	-3177.54173741	Eh
Two Electron Energy	1298.48470448	Eh
Potential Energy	-1862.83339361	Eh
Kinetic Energy	928.51661600	Eh
Virial Ratio	2.00624670

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.12538	10.71831	-1.40707
y	-7.60170	5.51579	-2.08591
z	12.69499	-11.81570	0.87929
μ [Debye]			6.77474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31677762	Eh
Dispersion correction	-0.01166896	Eh
Final Single Point Energy	-934.23159825	Eh
CPCM Dielectric	-0.07177645	Eh
Nuclear Repulsion	944.74025531	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF5_orca
B	1.094477	0.694014	-1.027472
F	0.975523	1.605651	-2.063944
F	0.164266	-0.331401	-1.176000
F	2.385826	0.150370	-1.000539
O	0.888675	1.422994	0.265022
H	0.229115	2.216220	0.206937
H	0.571057	0.829358	1.083247
H	2.222426	-3.099284	-0.805479
H	-1.441434	-2.426132	-0.609638
O	0.036914	0.093785	2.174358
H	-0.920220	0.053005	1.958533
O	-0.801978	3.289149	0.139400
H	-1.574849	2.771351	-0.207023
H	0.336640	-0.841752	2.082474
H	-0.549912	3.878957	-0.580140
O	2.629070	-2.644514	-0.060077
H	2.686150	-1.725301	-0.351325
O	-1.742633	-2.645570	0.278108
H	-0.917298	-2.704533	0.799417
O	-2.727928	1.686009	-0.773999
H	-2.706131	0.981380	-0.090917
H	-2.287903	1.293390	-1.535581
O	0.624080	-2.501066	1.724412
H	1.383850	-2.585401	1.099940
H	0.823057	-3.077217	2.469508
O	-2.521405	-0.215134	1.184502
H	-2.328551	-1.117759	0.833479
H	-3.276518	-0.318481	1.772933

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.392418
B1	F4	1.401377
B1	F2	1.385462
B1	O5	1.498101
O5	H6	1.033248
O5	H7	1.059612
H8	O16	0.963223
H9	O18	0.962791
O10	H11	0.982013
O10	H14	0.986665
O12	H13	0.992700
O12	H15	0.963924
O16	H17	0.965938
O18	H19	0.977966
O20	H22	0.963213
O20	H21	0.981620
O23	H24	0.987081
O23	H25	0.962658
O26	H27	0.987493
O26	H28	0.962874

Solvation input


CPCM Dielectric	-0.07172392Eh
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	-934.31684328	Eh
Nuclear Repulsion	944.82571896	Eh
Electronic Energy	-1879.14256224	Eh
One Electron Energy	-3177.73264040	Eh
Two Electron Energy	1298.59007816	Eh
Potential Energy	-1862.84070329	Eh
Kinetic Energy	928.52386001	Eh
Virial Ratio	2.00623892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.13870	10.72797	-1.41072
y	-7.61798	5.50436	-2.11361
z	12.65281	-11.80106	0.85175
μ [Debye]			6.81229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31684328	Eh
Dispersion correction	-0.01166783	Eh
Final Single Point Energy	-934.23164201	Eh
CPCM Dielectric	-0.07172392	Eh
Nuclear Repulsion	944.82571896	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF5_orca
B	1.096590	0.691551	-1.018656
F	0.983137	1.602633	-2.056751
F	0.167357	-0.333683	-1.169231
F	2.388538	0.149036	-0.987874
O	0.885236	1.422392	0.271519
H	0.226072	2.217258	0.208781
H	0.567398	0.829965	1.089822
H	2.230866	-3.108495	-0.812119
H	-1.443830	-2.427162	-0.607430
O	0.032867	0.091447	2.181476
H	-0.923391	0.049963	1.961488
O	-0.805594	3.288641	0.132267
H	-1.576714	2.769701	-0.217900
H	0.333996	-0.843346	2.086754
H	-0.550445	3.877848	-0.586216
O	2.630516	-2.648003	-0.066383
H	2.683068	-1.729278	-0.359085
O	-1.743298	-2.637715	0.282986
H	-0.917126	-2.695569	0.804164
O	-2.734303	1.689121	-0.775871
H	-2.708414	0.984778	-0.092840
H	-2.302655	1.295775	-1.539492
O	0.628575	-2.500597	1.718374
H	1.387748	-2.582092	1.092195
H	0.826803	-3.079817	2.460945
O	-2.517454	-0.212218	1.180327
H	-2.321689	-1.117674	0.836117
H	-3.269484	-0.312351	1.772716

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391852
B1	F4	1.401570
B1	F2	1.385851
B1	O5	1.497782
O5	H6	1.034527
O5	H7	1.059061
H8	O16	0.963273
H9	O18	0.962733
O10	H11	0.982113
O10	H14	0.986655
O12	H13	0.993248
O12	H15	0.963579
O16	H17	0.965656
O18	H19	0.978537
O20	H22	0.961331
O20	H21	0.981479
O23	H24	0.987464
O23	H25	0.962394
O26	H27	0.988259
O26	H28	0.962549

Solvation input


CPCM Dielectric	-0.07170350Eh
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	-934.31700826	Eh
Nuclear Repulsion	945.08341422	Eh
Electronic Energy	-1879.40042248	Eh
One Electron Energy	-3178.26254217	Eh
Two Electron Energy	1298.86211969	Eh
Potential Energy	-1862.84361606	Eh
Kinetic Energy	928.52660780	Eh
Virial Ratio	2.00623612

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.16724	10.75426	-1.41299
y	-7.60650	5.47968	-2.12681
z	12.56950	-11.74346	0.82604
μ [Debye]			6.82141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31700826	Eh
Dispersion correction	-0.01167088	Eh
Final Single Point Energy	-934.23168714	Eh
CPCM Dielectric	-0.0717035	Eh
Nuclear Repulsion	945.08341422	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF5_orca
B	1.098175	0.690679	-1.011513
F	0.988458	1.601978	-2.050020
F	0.169339	-0.334083	-1.164401
F	2.390204	0.147965	-0.976755
O	0.882174	1.422622	0.277010
H	0.222884	2.217552	0.210511
H	0.564377	0.830850	1.094937
H	2.237830	-3.115531	-0.816398
H	-1.449581	-2.428505	-0.604152
O	0.030957	0.090150	2.187455
H	-0.925059	0.047960	1.965055
O	-0.806764	3.288225	0.125400
H	-1.580011	2.768918	-0.220449
H	0.333932	-0.843595	2.089267
H	-0.551974	3.873713	-0.596371
O	2.632836	-2.651047	-0.070789
H	2.683455	-1.732723	-0.365515
O	-1.743361	-2.631094	0.290122
H	-0.913490	-2.690899	0.805645
O	-2.739011	1.692147	-0.776788
H	-2.711250	0.987358	-0.094176
H	-2.313011	1.298031	-1.543695
O	0.632458	-2.499936	1.714036
H	1.388757	-2.585473	1.084482
H	0.829266	-3.081425	2.455219
O	-2.513662	-0.208455	1.179438
H	-2.318057	-1.113148	0.830736
H	-3.265497	-0.310113	1.771752

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391491
B1	F4	1.401815
B1	F2	1.386002
B1	O5	1.497561
O5	H6	1.034891
O5	H7	1.058392
H8	O16	0.963176
H9	O18	0.962847
O10	H11	0.982450
O10	H14	0.986567
O12	H13	0.993581
O12	H15	0.963674
O16	H17	0.965787
O18	H19	0.978788
O20	H22	0.961743
O20	H21	0.981559
O23	H24	0.987746
O23	H25	0.962401
O26	H27	0.989103
O26	H28	0.962510

Solvation input


CPCM Dielectric	-0.07167663Eh
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	-934.31713543	Eh
Nuclear Repulsion	945.27091060	Eh
Electronic Energy	-1879.58804603	Eh
One Electron Energy	-3178.66185976	Eh
Two Electron Energy	1299.07381373	Eh
Potential Energy	-1862.84143928	Eh
Kinetic Energy	928.52430385	Eh
Virial Ratio	2.00623875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.19473	10.76808	-1.42665
y	-7.61512	5.46544	-2.14968
z	12.48685	-11.70017	0.78668
μ [Debye]			6.85593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31713543	Eh
Dispersion correction	-0.01167193	Eh
Final Single Point Energy	-934.23171741	Eh
CPCM Dielectric	-0.07167663	Eh
Nuclear Repulsion	945.2709106	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF5_orca
B	1.099599	0.691628	-1.003327
F	0.994539	1.603181	-2.042078
F	0.171262	-0.332725	-1.160179
F	2.391297	0.147794	-0.962444
O	0.878233	1.424323	0.283721
H	0.217783	2.217965	0.213136
H	0.561411	0.833100	1.101335
H	2.247008	-3.125160	-0.821398
H	-1.455291	-2.430823	-0.601212
O	0.029224	0.088321	2.193738
H	-0.926501	0.045916	1.967909
O	-0.809050	3.286653	0.117381
H	-1.582480	2.767633	-0.228926
H	0.334633	-0.843945	2.090640
H	-0.550869	3.869269	-0.605836
O	2.635901	-2.655519	-0.075867
H	2.684392	-1.737938	-0.374126
O	-1.743425	-2.623875	0.297087
H	-0.909726	-2.685881	0.806533
O	-2.745297	1.694756	-0.777890
H	-2.713551	0.989328	-0.095837
H	-2.326322	1.300083	-1.549985
O	0.635933	-2.501343	1.708187
H	1.392537	-2.587461	1.078875
H	0.830642	-3.085617	2.447867
O	-2.510818	-0.203477	1.178717
H	-2.314849	-1.109660	0.831534
H	-3.261834	-0.304388	1.772424

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391298
B1	F4	1.402109
B1	F2	1.385991
B1	O5	1.497444
O5	H6	1.034913
O5	H7	1.057551
H8	O16	0.963129
H9	O18	0.962929
O10	H11	0.982958
O10	H14	0.986420
O12	H13	0.993732
O12	H15	0.963920
O16	H17	0.966056
O18	H19	0.978996
O20	H22	0.963036
O20	H21	0.981750
O23	H24	0.987876
O23	H25	0.962504
O26	H27	0.990004
O26	H28	0.962651

Solvation input


CPCM Dielectric	-0.07166815Eh
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	-934.31723566	Eh
Nuclear Repulsion	945.38391514	Eh
Electronic Energy	-1879.70115079	Eh
One Electron Energy	-3178.91974576	Eh
Two Electron Energy	1299.21859497	Eh
Potential Energy	-1862.83811277	Eh
Kinetic Energy	928.52087711	Eh
Virial Ratio	2.00624257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21523	10.78358	-1.43164
y	-7.63664	5.46591	-2.17073
z	12.39452	-11.64639	0.74813
μ [Debye]			6.87761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31723566	Eh
Dispersion correction	-0.01166953	Eh
Final Single Point Energy	-934.23174102	Eh
CPCM Dielectric	-0.07166815	Eh
Nuclear Repulsion	945.38391514	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF5_orca
B	1.101194	0.694246	-0.998769
F	0.998677	1.605989	-2.037217
F	0.172749	-0.329847	-1.158391
F	2.392357	0.149224	-0.953490
O	0.876886	1.427373	0.287500
H	0.214038	2.218885	0.214497
H	0.561350	0.835934	1.104806
H	2.250959	-3.129084	-0.825411
H	-1.457523	-2.431231	-0.599085
O	0.029455	0.087684	2.196372
H	-0.926354	0.045612	1.970100
O	-0.810980	3.285657	0.111501
H	-1.585811	2.766806	-0.232182
H	0.335682	-0.843807	2.091894
H	-0.551316	3.864279	-0.614529
O	2.639524	-2.660612	-0.079354
H	2.687089	-1.742498	-0.376146
O	-1.744329	-2.621695	0.299721
H	-0.910010	-2.682228	0.808448
O	-2.749268	1.694469	-0.780277
H	-2.716774	0.990787	-0.096205
H	-2.329693	1.298449	-1.551472
O	0.637700	-2.503243	1.704108
H	1.393086	-2.592344	1.073866
H	0.831361	-3.089843	2.442332
O	-2.510101	-0.199643	1.179692
H	-2.314135	-1.106796	0.834343
H	-3.261421	-0.300375	1.773273

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391494
B1	F4	1.402213
B1	F2	1.385698
B1	O5	1.497424
O5	H6	1.034982
O5	H7	1.057049
H8	O16	0.962834
H9	O18	0.962490
O10	H11	0.983128
O10	H14	0.986086
O12	H13	0.993825
O12	H15	0.964027
O16	H17	0.966065
O18	H19	0.979059
O20	H22	0.963129
O20	H21	0.981926
O23	H24	0.987802
O23	H25	0.962590
O26	H27	0.990250
O26	H28	0.962791

Solvation input


CPCM Dielectric	-0.07171795Eh
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	-934.31722050	Eh
Nuclear Repulsion	945.24616384	Eh
Electronic Energy	-1879.56338434	Eh
One Electron Energy	-3178.64974650	Eh
Two Electron Energy	1299.08636216	Eh
Potential Energy	-1862.83979526	Eh
Kinetic Energy	928.52257475	Eh
Virial Ratio	2.00624072

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.23465	10.79622	-1.43844
y	-7.66300	5.48553	-2.17747
z	12.34999	-11.61007	0.73992
μ [Debye]			6.89478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3172205	Eh
Dispersion correction	-0.01166377	Eh
Final Single Point Energy	-934.23175011	Eh
CPCM Dielectric	-0.07171795	Eh
Nuclear Repulsion	945.24616384	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF5_orca
B	1.101194	0.694246	-0.998769
F	0.998677	1.605989	-2.037217
F	0.172749	-0.329847	-1.158391
F	2.392357	0.149224	-0.953490
O	0.876886	1.427373	0.287500
H	0.214038	2.218885	0.214497
H	0.561350	0.835934	1.104806
H	2.250959	-3.129084	-0.825411
H	-1.457523	-2.431231	-0.599085
O	0.029455	0.087684	2.196372
H	-0.926354	0.045612	1.970100
O	-0.810980	3.285657	0.111501
H	-1.585811	2.766806	-0.232182
H	0.335682	-0.843807	2.091894
H	-0.551316	3.864279	-0.614529
O	2.639524	-2.660612	-0.079354
H	2.687089	-1.742498	-0.376146
O	-1.744329	-2.621695	0.299721
H	-0.910010	-2.682228	0.808448
O	-2.749268	1.694469	-0.780277
H	-2.716774	0.990787	-0.096205
H	-2.329693	1.298449	-1.551472
O	0.637700	-2.503243	1.704108
H	1.393086	-2.592344	1.073866
H	0.831361	-3.089843	2.442332
O	-2.510101	-0.199643	1.179692
H	-2.314135	-1.106796	0.834343
H	-3.261421	-0.300375	1.773273

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391494
B1	F4	1.402213
B1	F2	1.385698
B1	O5	1.497424
O5	H6	1.034982
O5	H7	1.057049
H8	O16	0.962834
H9	O18	0.962490
O10	H11	0.983128
O10	H14	0.986086
O12	H13	0.993825
O12	H15	0.964027
O16	H17	0.966065
O18	H19	0.979059
O20	H22	0.963129
O20	H21	0.981926
O23	H24	0.987802
O23	H25	0.962590
O26	H27	0.990250
O26	H28	0.962791

Solvation input


CPCM Dielectric	-0.07171208Eh
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	-934.31721267	Eh
Nuclear Repulsion	945.24616384	Eh
Electronic Energy	-1879.56337650	Eh
One Electron Energy	-3178.64947079	Eh
Two Electron Energy	1299.08609428	Eh
Potential Energy	-1862.83953407	Eh
Kinetic Energy	928.52232140	Eh
Virial Ratio	2.00624098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.23465	10.79611	-1.43855
y	-7.66300	5.48672	-2.17628
z	12.34999	-11.61019	0.73980
μ [Debye]			6.89240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31721267	Eh
Dispersion correction	-0.01166377	Eh
Final Single Point Energy	-934.23174227	Eh
CPCM Dielectric	-0.07171208	Eh
Nuclear Repulsion	945.24616384	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