/4H2O/4H2O-BF3/gas CONF8

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.493062	-0.722277	-0.166717
F	0.197867	-0.495213	-1.496053
F	-0.482066	-1.495205	0.446475
F	1.757429	-1.229535	0.004981
O	0.469826	0.646457	0.566273
H	1.268606	1.185673	0.316401
H	-0.400904	1.165311	0.419692
H	-2.331294	-1.027833	0.864602
O	-1.778584	1.735918	0.133922
H	-2.401703	1.018754	0.403758
O	2.752413	1.644188	-0.276710
H	3.293649	0.913724	0.040736
H	-1.887509	1.828585	-0.815997
H	2.706018	1.514587	-1.228672
O	-3.130913	-0.488272	0.799860
H	-3.662761	-0.907277	0.120432

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	F2	1.380519
B1	F4	1.373104
B1	O5	1.552819
B1	F3	1.387190
O5	H6	0.995610
O5	H7	1.024142
H8	O15	0.966803
O9	H10	0.987630
O9	H13	0.960624
O11	H12	0.962957
O11	H14	0.961863
O15	H16	0.959192

Total SCF energy

	Value	Units
Total Energy	-629.11288776	Eh
Nuclear Repulsion	453.40563986	Eh
Electronic Energy	-1082.51852762	Eh
One Electron Energy	-1776.21095343	Eh
Two Electron Energy	693.69242581	Eh
Potential Energy	-1254.48767407	Eh
Kinetic Energy	625.37478630	Eh
Virial Ratio	2.00597738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05040	4.85557	-0.19483
y	9.11252	-8.29250	0.82002
z	1.28172	-2.23001	-0.94829
μ [Debye]			3.22483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11288776	Eh
Dispersion correction	-0.00541882	Eh
Final Single Point Energy	-629.06107118	Eh
Nuclear Repulsion	453.40563986	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.493102	-0.722265	-0.166976
F	0.198162	-0.494884	-1.496313
F	-0.482087	-1.495430	0.445800
F	1.757471	-1.229486	0.004870
O	0.469606	0.646339	0.566223
H	1.268579	1.185515	0.316846
H	-0.400970	1.165359	0.419334
H	-2.330954	-1.027860	0.863573
O	-1.778542	1.736097	0.133166
H	-2.401740	1.019494	0.404430
O	2.752299	1.644024	-0.276159
H	3.293150	0.913102	0.040853
H	-1.887608	1.826944	-0.816898
H	2.707153	1.515906	-1.228398
O	-3.130336	-0.487846	0.800055
H	-3.664162	-0.907408	0.122499

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	F2	1.380518
B1	F4	1.373111
B1	O5	1.552807
B1	F3	1.387181
O5	H6	0.995619
O5	H7	1.024139
H8	O15	0.966779
O9	H10	0.987664
O9	H13	0.960609
O11	H12	0.962945
O11	H14	0.961879
O15	H16	0.959210

Total SCF energy

	Value	Units
Total Energy	-629.11290169	Eh
Nuclear Repulsion	453.41484026	Eh
Electronic Energy	-1082.52774195	Eh
One Electron Energy	-1776.23113608	Eh
Two Electron Energy	693.70339413	Eh
Potential Energy	-1254.48791283	Eh
Kinetic Energy	625.37501114	Eh
Virial Ratio	2.00597704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05163	4.85578	-0.19584
y	9.11171	-8.29262	0.81908
z	1.28474	-2.23165	-0.94691
μ [Debye]			3.22107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11290169	Eh
Dispersion correction	-0.00541886	Eh
Final Single Point Energy	-629.06107944	Eh
Nuclear Repulsion	453.41484026	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.493024	-0.722265	-0.167050
F	0.197834	-0.495019	-1.496349
F	-0.482086	-1.495344	0.445976
F	1.757411	-1.229509	0.004617
O	0.469684	0.646360	0.566112
H	1.268569	1.185550	0.316504
H	-0.400949	1.165325	0.419357
H	-2.330943	-1.027517	0.864401
O	-1.778654	1.735893	0.133480
H	-2.401890	1.018895	0.403493
O	2.752478	1.644177	-0.276183
H	3.293313	0.913359	0.041118
H	-1.887352	1.827953	-0.816523
H	2.706804	1.515336	-1.228286
O	-3.130731	-0.488118	0.800402
H	-3.663388	-0.907476	0.121831

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	F2	1.380512
B1	F4	1.373113
B1	O5	1.552806
B1	F3	1.387188
O5	H6	0.995614
O5	H7	1.024140
H8	O15	0.966803
O9	H10	0.987632
O9	H13	0.960623
O11	H12	0.962952
O11	H14	0.961866
O15	H16	0.959189

Total SCF energy

	Value	Units
Total Energy	-629.11288290	Eh
Nuclear Repulsion	453.40582038	Eh
Electronic Energy	-1082.51870328	Eh
One Electron Energy	-1776.21103693	Eh
Two Electron Energy	693.69233366	Eh
Potential Energy	-1254.48748276	Eh
Kinetic Energy	625.37459986	Eh
Virial Ratio	2.00597767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05021	4.85552	-0.19469
y	9.11229	-8.29237	0.81992
z	1.28444	-2.23247	-0.94804
μ [Debye]			3.22413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1128829	Eh
Dispersion correction	-0.00541881	Eh
Final Single Point Energy	-629.06106383	Eh
Nuclear Repulsion	453.40582038	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.492967	-0.722249	-0.167285
F	0.197851	-0.494959	-1.496594
F	-0.482180	-1.495360	0.445651
F	1.757350	-1.229487	0.004455
O	0.469618	0.646337	0.565950
H	1.268512	1.185532	0.316374
H	-0.401001	1.165322	0.419184
H	-2.330915	-1.027743	0.864402
O	-1.778616	1.735952	0.133058
H	-2.401718	1.019096	0.403748
O	2.752632	1.644183	-0.275685
H	3.293456	0.913197	0.041261
H	-1.887526	1.827223	-0.817005
H	2.706915	1.515789	-1.227843
O	-3.130467	-0.487958	0.800646
H	-3.663761	-0.907268	0.122550

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	F2	1.380513
B1	F4	1.373117
B1	O5	1.552806
B1	F3	1.387192
O5	H6	0.995616
O5	H7	1.024140
H8	O15	0.966807
O9	H10	0.987629
O9	H13	0.960631
O11	H12	0.962957
O11	H14	0.961863
O15	H16	0.959186

Total SCF energy

	Value	Units
Total Energy	-629.11290352	Eh
Nuclear Repulsion	453.40713903	Eh
Electronic Energy	-1082.52004256	Eh
One Electron Energy	-1776.21438974	Eh
Two Electron Energy	693.69434719	Eh
Potential Energy	-1254.48787926	Eh
Kinetic Energy	625.37497573	Eh
Virial Ratio	2.00597710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05031	4.85490	-0.19541
y	9.11183	-8.29250	0.81933
z	1.28640	-2.23386	-0.94746
μ [Debye]			3.22235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11290352	Eh
Dispersion correction	-0.00541883	Eh
Final Single Point Energy	-629.06108342	Eh
Nuclear Repulsion	453.40713903	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.492901	-0.722264	-0.167781
F	0.197895	-0.494707	-1.497056
F	-0.482292	-1.495526	0.444902
F	1.757283	-1.229514	0.003975
O	0.469437	0.646172	0.565698
H	1.268515	1.185357	0.316679
H	-0.401061	1.165279	0.418700
H	-2.330486	-1.027242	0.864421
O	-1.778721	1.735855	0.132594
H	-2.401955	1.019090	0.403204
O	2.752521	1.644190	-0.275257
H	3.293119	0.913208	0.042087
H	-1.887409	1.827008	-0.817505
H	2.708065	1.516198	-1.227524
O	-3.130333	-0.487814	0.801401
H	-3.664376	-0.907666	0.124230

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	F2	1.380501
B1	F4	1.373122
B1	O5	1.552791
B1	F3	1.387197
O5	H6	0.995619
O5	H7	1.024132
H8	O15	0.966804
O9	H10	0.987625
O9	H13	0.960630
O11	H12	0.962958
O11	H14	0.961858
O15	H16	0.959186

Total SCF energy

	Value	Units
Total Energy	-629.11288763	Eh
Nuclear Repulsion	453.40686578	Eh
Electronic Energy	-1082.51975341	Eh
One Electron Energy	-1776.21413563	Eh
Two Electron Energy	693.69438221	Eh
Potential Energy	-1254.48768127	Eh
Kinetic Energy	625.37479364	Eh
Virial Ratio	2.00597737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04951	4.85499	-0.19452
y	9.11188	-8.29232	0.81956
z	1.29069	-2.23724	-0.94655
μ [Debye]			3.22065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11288763	Eh
Dispersion correction	-0.00541872	Eh
Final Single Point Energy	-629.06106632	Eh
Nuclear Repulsion	453.40686578	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.492840	-0.722243	-0.167860
F	0.197638	-0.494778	-1.497102
F	-0.482284	-1.495453	0.445011
F	1.757237	-1.229507	0.003736
O	0.469477	0.646221	0.565571
H	1.268511	1.185420	0.316448
H	-0.401066	1.165296	0.418705
H	-2.330582	-1.027279	0.864887
O	-1.778704	1.735843	0.132426
H	-2.401896	1.019199	0.403487
O	2.752788	1.644235	-0.274959
H	3.293205	0.912976	0.042037
H	-1.887546	1.826663	-0.817684
H	2.707832	1.516383	-1.227225
O	-3.130348	-0.487785	0.801408
H	-3.663996	-0.907569	0.123887

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	F2	1.380496
B1	F4	1.373121
B1	O5	1.552791
B1	F3	1.387203
O5	H6	0.995617
O5	H7	1.024136
H8	O15	0.966804
O9	H10	0.987634
O9	H13	0.960627
O11	H12	0.962952
O11	H14	0.961862
O15	H16	0.959184

Total SCF energy

	Value	Units
Total Energy	-629.11290067	Eh
Nuclear Repulsion	453.40490266	Eh
Electronic Energy	-1082.51780332	Eh
One Electron Energy	-1776.20991155	Eh
Two Electron Energy	693.69210823	Eh
Potential Energy	-1254.48783665	Eh
Kinetic Energy	625.37493598	Eh
Virial Ratio	2.00597716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04910	4.85422	-0.19488
y	9.11167	-8.29236	0.81931
z	1.29125	-2.23769	-0.94644
μ [Debye]			3.22016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11290067	Eh
Dispersion correction	-0.00541875	Eh
Final Single Point Energy	-629.06108013	Eh
Nuclear Repulsion	453.40490266	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.492736	-0.722231	-0.168281
F	0.197525	-0.494766	-1.497511
F	-0.482369	-1.495494	0.444569
F	1.757147	-1.229465	0.003328
O	0.469357	0.646198	0.565212
H	1.268424	1.185410	0.316214
H	-0.401177	1.165279	0.418318
H	-2.330427	-1.027400	0.865041
O	-1.778800	1.735814	0.131936
H	-2.401887	1.019165	0.403203
O	2.753066	1.644269	-0.274214
H	3.293430	0.912852	0.042501
H	-1.887573	1.826340	-0.818212
H	2.708099	1.516790	-1.226532
O	-3.130084	-0.487690	0.802085
H	-3.664374	-0.907436	0.125047

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	F2	1.380486
B1	F4	1.373125
B1	O5	1.552790
B1	F3	1.387210
O5	H6	0.995619
O5	H7	1.024135
H8	O15	0.966800
O9	H10	0.987628
O9	H13	0.960629
O11	H12	0.962950
O11	H14	0.961864
O15	H16	0.959183

Total SCF energy

	Value	Units
Total Energy	-629.11288890	Eh
Nuclear Repulsion	453.40220142	Eh
Electronic Energy	-1082.51509032	Eh
One Electron Energy	-1776.20443188	Eh
Two Electron Energy	693.68934156	Eh
Potential Energy	-1254.48766782	Eh
Kinetic Energy	625.37477893	Eh
Virial Ratio	2.00597739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04866	4.85346	-0.19521
y	9.11152	-8.29239	0.81913
z	1.29425	-2.24046	-0.94621
μ [Debye]			3.21956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1128889	Eh
Dispersion correction	-0.00541867	Eh
Final Single Point Energy	-629.0610682	Eh
Nuclear Repulsion	453.40220142	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.492497	-0.722231	-0.169251
F	0.197415	-0.494457	-1.498448
F	-0.482713	-1.495591	0.443338
F	1.756877	-1.229535	0.002398
O	0.469080	0.646035	0.564540
H	1.268425	1.185191	0.316293
H	-0.401309	1.165299	0.417399
H	-2.330163	-1.027005	0.866211
O	-1.778905	1.735764	0.130933
H	-2.401801	1.019403	0.403411
O	2.753279	1.644361	-0.273093
H	3.293478	0.912878	0.043777
H	-1.888021	1.825081	-0.819302
H	2.709230	1.517358	-1.225508
O	-3.129835	-0.487311	0.803168
H	-3.664459	-0.907584	0.126730

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	F2	1.380478
B1	F4	1.373127
B1	O5	1.552788
B1	F3	1.387222
O5	H6	0.995625
O5	H7	1.024140
H8	O15	0.966809
O9	H10	0.987632
O9	H13	0.960641
O11	H12	0.962958
O11	H14	0.961855
O15	H16	0.959177

Total SCF energy

	Value	Units
Total Energy	-629.11289729	Eh
Nuclear Repulsion	453.39876564	Eh
Electronic Energy	-1082.51166293	Eh
One Electron Energy	-1776.19836646	Eh
Two Electron Energy	693.68670353	Eh
Potential Energy	-1254.48782615	Eh
Kinetic Energy	625.37492887	Eh
Virial Ratio	2.00597716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04659	4.85213	-0.19446
y	9.11085	-8.29242	0.81843
z	1.30273	-2.24652	-0.94379
μ [Debye]			3.21352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11289729	Eh
Dispersion correction	-0.00541858	Eh
Final Single Point Energy	-629.06107757	Eh
Nuclear Repulsion	453.39876564	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.492633	-0.722260	-0.168885
F	0.197431	-0.494629	-1.498090
F	-0.482468	-1.495609	0.443869
F	1.757054	-1.229475	0.002689
O	0.469192	0.646081	0.564775
H	1.268446	1.185275	0.316328
H	-0.401270	1.165261	0.417743
H	-2.330261	-1.027172	0.865619
O	-1.778868	1.735702	0.131313
H	-2.401943	1.019255	0.403137
O	2.753157	1.644329	-0.273512
H	3.293369	0.912839	0.043320
H	-1.887830	1.825651	-0.818874
H	2.708912	1.517228	-1.225907
O	-3.129922	-0.487436	0.802872
H	-3.664551	-0.907392	0.126232

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	F2	1.380488
B1	F4	1.373122
B1	O5	1.552792
B1	F3	1.387212
O5	H6	0.995622
O5	H7	1.024144
H8	O15	0.966804
O9	H10	0.987627
O9	H13	0.960635
O11	H12	0.962959
O11	H14	0.961857
O15	H16	0.959183

Total SCF energy

	Value	Units
Total Energy	-629.11288887	Eh
Nuclear Repulsion	453.39983673	Eh
Electronic Energy	-1082.51272560	Eh
One Electron Energy	-1776.20031307	Eh
Two Electron Energy	693.68758747	Eh
Potential Energy	-1254.48765360	Eh
Kinetic Energy	625.37476473	Eh
Virial Ratio	2.00597741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04782	4.85291	-0.19491
y	9.11145	-8.29241	0.81904
z	1.29936	-2.24438	-0.94502
μ [Debye]			3.21703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11288887	Eh
Dispersion correction	-0.00541857	Eh
Final Single Point Energy	-629.06106931	Eh
Nuclear Repulsion	453.39983673	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF8_orca
B	0.492633	-0.722260	-0.168885
F	0.197431	-0.494629	-1.498090
F	-0.482468	-1.495609	0.443869
F	1.757054	-1.229475	0.002689
O	0.469192	0.646081	0.564775
H	1.268446	1.185275	0.316328
H	-0.401270	1.165261	0.417743
H	-2.330261	-1.027172	0.865619
O	-1.778868	1.735702	0.131313
H	-2.401943	1.019255	0.403137
O	2.753157	1.644329	-0.273512
H	3.293369	0.912839	0.043320
H	-1.887830	1.825651	-0.818874
H	2.708912	1.517228	-1.225907
O	-3.129922	-0.487436	0.802872
H	-3.664551	-0.907392	0.126232

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	F2	1.380488
B1	F4	1.373122
B1	O5	1.552792
B1	F3	1.387212
O5	H6	0.995622
O5	H7	1.024144
H8	O15	0.966804
O9	H10	0.987627
O9	H13	0.960635
O11	H12	0.962959
O11	H14	0.961857
O15	H16	0.959183

Total SCF energy

	Value	Units
Total Energy	-629.11289759	Eh
Nuclear Repulsion	453.39983673	Eh
Electronic Energy	-1082.51273432	Eh
One Electron Energy	-1776.20042770	Eh
Two Electron Energy	693.68769338	Eh
Potential Energy	-1254.48781447	Eh
Kinetic Energy	625.37491688	Eh
Virial Ratio	2.00597718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04782	4.85291	-0.19491
y	9.11145	-8.29243	0.81901
z	1.29936	-2.24436	-0.94500
μ [Debye]			3.21695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11289759	Eh
Dispersion correction	-0.00541857	Eh
Final Single Point Energy	-629.06107803	Eh
Nuclear Repulsion	453.39983673	Eh

Title:	/4H2O/4H2O-BF3/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499122
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges