/5H2O/5H2O-BF3/gas CONF12

Title:	/5H2O/5H2O-BF3/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495513
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758394	0.984937	0.860433
O	2.223253	1.670433	0.655940
H	2.912500	1.341297	1.237595
O	-2.884923	0.238471	-1.422566
H	-2.025413	-0.031468	-1.765543
H	2.480374	1.404047	-0.257825
H	-3.194588	-0.541070	-0.952170
O	0.050459	0.374130	0.971439
H	0.912528	0.911233	0.902737
O	-1.992077	1.834691	0.549843
H	-1.815911	2.717776	0.218561
H	-2.443615	1.344097	-0.176624
O	2.586513	0.667854	-1.820239
H	1.704927	0.278429	-1.890886
H	3.180665	-0.086225	-1.820213
B	0.035339	-0.911537	0.144260
F	0.011768	-0.547201	-1.233108
F	1.189941	-1.587192	0.427322
F	-1.110808	-1.593680	0.455341

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019633
O2	H6	0.985920
O2	H3	0.960060
O4	H7	0.961691
O4	H5	0.963980
O8	B16	1.528854
O8	H9	1.018019
O10	H11	0.959490
O10	H12	0.986065
O13	H15	0.960027
O13	H14	0.966352
B16	F18	1.367384
B16	F19	1.369578
B16	F17	1.424935

Total SCF energy

	Value	Units
Total Energy	-705.40283630	Eh
Nuclear Repulsion	565.75081079	Eh
Electronic Energy	-1271.15364709	Eh
One Electron Energy	-2105.46199284	Eh
Two Electron Energy	834.30834576	Eh
Potential Energy	-1406.58847035	Eh
Kinetic Energy	701.18563405	Eh
Virial Ratio	2.00601439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67792	0.01451	0.69243
y	11.86228	-10.94113	0.92115
z	-2.25059	1.81522	-0.43537
μ [Debye]			3.13119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4028363	Eh
Dispersion correction	-0.00694143	Eh
Final Single Point Energy	-705.34282728	Eh
Nuclear Repulsion	565.75081079	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758407	0.984931	0.860434
O	2.223245	1.670423	0.655931
H	2.912508	1.341315	1.237600
O	-2.884924	0.238471	-1.422562
H	-2.025413	-0.031464	-1.765536
H	2.480375	1.404038	-0.257819
H	-3.194593	-0.541075	-0.952179
O	0.050469	0.374130	0.971447
H	0.912530	0.911238	0.902729
O	-1.992078	1.834697	0.549845
H	-1.815917	2.717779	0.218565
H	-2.443601	1.344092	-0.176624
O	2.586524	0.667857	-1.820250
H	1.704925	0.278438	-1.890898
H	3.180655	-0.086236	-1.820192
B	0.035334	-0.911539	0.144259
F	0.011769	-0.547199	-1.233110
F	1.189941	-1.587198	0.427320
F	-1.110804	-1.593677	0.455337

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019648
O2	H6	0.985909
O2	H3	0.960070
O4	H7	0.961690
O4	H5	0.963979
O8	B16	1.528860
O8	H9	1.018016
O10	H11	0.959486
O10	H12	0.986065
O13	H15	0.960025
O13	H14	0.966362
B16	F18	1.367390
B16	F19	1.369567
B16	F17	1.424937

Total SCF energy

	Value	Units
Total Energy	-705.40283407	Eh
Nuclear Repulsion	565.75054652	Eh
Electronic Energy	-1271.15338059	Eh
One Electron Energy	-2105.46144550	Eh
Two Electron Energy	834.30806491	Eh
Potential Energy	-1406.58841909	Eh
Kinetic Energy	701.18558502	Eh
Virial Ratio	2.00601445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67791	0.01448	0.69238
y	11.86229	-10.94113	0.92115
z	-2.25056	1.81522	-0.43534
μ [Debye]			3.13110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40283407	Eh
Dispersion correction	-0.00694143	Eh
Final Single Point Energy	-705.34282517	Eh
Nuclear Repulsion	565.75054652	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758532	0.984712	0.860590
O	2.222942	1.670439	0.655320
H	2.912579	1.343247	1.237879
O	-2.884977	0.238516	-1.422343
H	-2.025443	-0.031305	-1.765285
H	2.480768	1.403157	-0.257777
H	-3.194973	-0.541366	-0.952741
O	0.050722	0.374028	0.971604
H	0.912647	0.911236	0.902479
O	-1.992029	1.834557	0.550106
H	-1.816362	2.717894	0.219390
H	-2.443043	1.343946	-0.176693
O	2.587300	0.667604	-1.820632
H	1.704950	0.279698	-1.892193
H	3.179795	-0.087750	-1.818435
B	0.035283	-0.911598	0.144139
F	0.011818	-0.546931	-1.233206
F	1.189883	-1.587500	0.427030
F	-1.110790	-1.593563	0.455066

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019878
O2	H6	0.985728
O2	H3	0.960223
O4	H7	0.961686
O4	H5	0.963956
O8	B16	1.528977
O8	H9	1.017981
O10	H11	0.959435
O10	H12	0.986078
O13	H15	0.960008
O13	H14	0.966506
B16	F18	1.367469
B16	F19	1.369392
B16	F17	1.424995

Total SCF energy

	Value	Units
Total Energy	-705.40281933	Eh
Nuclear Repulsion	565.74308329	Eh
Electronic Energy	-1271.14590263	Eh
One Electron Energy	-2105.44739319	Eh
Two Electron Energy	834.30149056	Eh
Potential Energy	-1406.58798552	Eh
Kinetic Energy	701.18516619	Eh
Virial Ratio	2.00601503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67692	0.01367	0.69059
y	11.86285	-10.94074	0.92211
z	-2.24811	1.81456	-0.43356
μ [Debye]			3.12876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40281933	Eh
Dispersion correction	-0.00694118	Eh
Final Single Point Energy	-705.34281724	Eh
Nuclear Repulsion	565.74308329	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758502	0.984779	0.860622
O	2.223176	1.670515	0.655804
H	2.912613	1.341928	1.237545
O	-2.884878	0.238518	-1.422563
H	-2.025238	-0.031394	-1.765229
H	2.480353	1.403981	-0.257900
H	-3.194827	-0.541130	-0.952530
O	0.050484	0.374087	0.971458
H	0.912472	0.911313	0.902585
O	-1.992055	1.834697	0.550062
H	-1.815949	2.717745	0.218645
H	-2.443408	1.343878	-0.176372
O	2.586770	0.667651	-1.820272
H	1.704998	0.278726	-1.891257
H	3.180427	-0.086823	-1.819531
B	0.035319	-0.911501	0.144130
F	0.011688	-0.547059	-1.233207
F	1.189907	-1.587239	0.427099
F	-1.110811	-1.593653	0.455211

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019651
O2	H6	0.985919
O2	H3	0.960060
O4	H7	0.961691
O4	H5	0.963978
O8	B16	1.528868
O8	H9	1.018027
O10	H11	0.959492
O10	H12	0.986068
O13	H15	0.960031
O13	H14	0.966345
B16	F18	1.367394
B16	F19	1.369568
B16	F17	1.424933

Total SCF energy

	Value	Units
Total Energy	-705.40284790	Eh
Nuclear Repulsion	565.75006533	Eh
Electronic Energy	-1271.15291323	Eh
One Electron Energy	-2105.46036090	Eh
Two Electron Energy	834.30744768	Eh
Potential Energy	-1406.58854372	Eh
Kinetic Energy	701.18569582	Eh
Virial Ratio	2.00601432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67786	0.01429	0.69215
y	11.86206	-10.94077	0.92129
z	-2.24928	1.81426	-0.43502
μ [Debye]			3.13073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4028479	Eh
Dispersion correction	-0.00694148	Eh
Final Single Point Energy	-705.3428392	Eh
Nuclear Repulsion	565.75006533	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758359	0.984833	0.860580
O	2.223008	1.670653	0.655532
H	2.912521	1.342781	1.237628
O	-2.884857	0.238573	-1.422527
H	-2.025334	-0.031401	-1.765432
H	2.480543	1.403882	-0.257962
H	-3.194814	-0.541098	-0.952545
O	0.050596	0.374035	0.971457
H	0.912627	0.911181	0.902561
O	-1.992076	1.834478	0.550225
H	-1.816175	2.717690	0.219163
H	-2.443445	1.343876	-0.176343
O	2.587135	0.667409	-1.820343
H	1.705083	0.279090	-1.891444
H	3.180173	-0.087545	-1.819034
B	0.035269	-0.911528	0.144020
F	0.011741	-0.546936	-1.233267
F	1.189808	-1.587385	0.426990
F	-1.110907	-1.593565	0.455039

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019694
O2	H6	0.985881
O2	H3	0.960085
O4	H7	0.961688
O4	H5	0.963976
O8	B16	1.528908
O8	H9	1.018023
O10	H11	0.959482
O10	H12	0.986066
O13	H15	0.960027
O13	H14	0.966366
B16	F18	1.367412
B16	F19	1.369535
B16	F17	1.424921

Total SCF energy

	Value	Units
Total Energy	-705.40282556	Eh
Nuclear Repulsion	565.74994655	Eh
Electronic Energy	-1271.15277211	Eh
One Electron Energy	-2105.46049196	Eh
Two Electron Energy	834.30771986	Eh
Potential Energy	-1406.58829923	Eh
Kinetic Energy	701.18547366	Eh
Virial Ratio	2.00601460

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67786	0.01379	0.69165
y	11.86243	-10.94050	0.92192
z	-2.24797	1.81372	-0.43425
μ [Debye]			3.13054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40282556	Eh
Dispersion correction	-0.00694139	Eh
Final Single Point Energy	-705.34281872	Eh
Nuclear Repulsion	565.74994655	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758522	0.984585	0.860887
O	2.222993	1.670853	0.655358
H	2.912522	1.343193	1.237519
O	-2.884785	0.238690	-1.422595
H	-2.024988	-0.031155	-1.764924
H	2.480492	1.403789	-0.258084
H	-3.195046	-0.541102	-0.953015
O	0.050592	0.374001	0.971466
H	0.912451	0.911391	0.902366
O	-1.992187	1.834466	0.550459
H	-1.816176	2.717619	0.219286
H	-2.443391	1.343774	-0.176147
O	2.587247	0.667125	-1.820214
H	1.705211	0.278915	-1.891909
H	3.180171	-0.087930	-1.818389
B	0.035320	-0.911442	0.143924
F	0.011463	-0.546805	-1.233334
F	1.189934	-1.587279	0.426589
F	-1.110762	-1.593669	0.455057

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019660
O2	H6	0.985903
O2	H3	0.960064
O4	H7	0.961687
O4	H5	0.963979
O8	B16	1.528863
O8	H9	1.018020
O10	H11	0.959487
O10	H12	0.986063
O13	H15	0.960037
O13	H14	0.966351
B16	F18	1.367402
B16	F19	1.369577
B16	F17	1.424910

Total SCF energy

	Value	Units
Total Energy	-705.40284246	Eh
Nuclear Repulsion	565.75129007	Eh
Electronic Energy	-1271.15413254	Eh
One Electron Energy	-2105.46280086	Eh
Two Electron Energy	834.30866833	Eh
Potential Energy	-1406.58842557	Eh
Kinetic Energy	701.18558311	Eh
Virial Ratio	2.00601447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67769	0.01415	0.69185
y	11.86193	-10.94018	0.92175
z	-2.24682	1.81284	-0.43398
μ [Debye]			3.13025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40284246	Eh
Dispersion correction	-0.00694151	Eh
Final Single Point Energy	-705.34283363	Eh
Nuclear Repulsion	565.75129007	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758385	0.984670	0.860741
O	2.222943	1.670926	0.655315
H	2.912550	1.343295	1.237402
O	-2.884892	0.238739	-1.422516
H	-2.025268	-0.031115	-1.765273
H	2.480425	1.403971	-0.258169
H	-3.194962	-0.541081	-0.952860
O	0.050624	0.373974	0.971414
H	0.912566	0.911243	0.902422
O	-1.992183	1.834404	0.550525
H	-1.816322	2.717610	0.219412
H	-2.443463	1.343751	-0.176061
O	2.587394	0.667099	-1.820200
H	1.705349	0.278883	-1.891701
H	3.180312	-0.087960	-1.818423
B	0.035292	-0.911507	0.143921
F	0.011696	-0.546874	-1.233348
F	1.189790	-1.587444	0.426786
F	-1.110925	-1.593561	0.454912

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019654
O2	H6	0.985908
O2	H3	0.960065
O4	H7	0.961686
O4	H5	0.963980
O8	B16	1.528869
O8	H9	1.018019
O10	H11	0.959487
O10	H12	0.986063
O13	H15	0.960036
O13	H14	0.966347
B16	F18	1.367395
B16	F19	1.369572
B16	F17	1.424915

Total SCF energy

	Value	Units
Total Energy	-705.40283080	Eh
Nuclear Repulsion	565.74701571	Eh
Electronic Energy	-1271.14984651	Eh
One Electron Energy	-2105.45445640	Eh
Two Electron Energy	834.30460988	Eh
Potential Energy	-1406.58838893	Eh
Kinetic Energy	701.18555812	Eh
Virial Ratio	2.00601449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67790	0.01392	0.69182
y	11.86237	-10.94052	0.92186
z	-2.24701	1.81279	-0.43422
μ [Debye]			3.13064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4028308	Eh
Dispersion correction	-0.00694135	Eh
Final Single Point Energy	-705.34282445	Eh
Nuclear Repulsion	565.74701571	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758313	0.984593	0.860801
O	2.222800	1.671166	0.655045
H	2.912468	1.343919	1.237269
O	-2.884807	0.238905	-1.422618
H	-2.025180	-0.031158	-1.765207
H	2.480469	1.404088	-0.258362
H	-3.195114	-0.540811	-0.952941
O	0.050683	0.373883	0.971351
H	0.912607	0.911161	0.902330
O	-1.992267	1.834238	0.550762
H	-1.816484	2.717488	0.219720
H	-2.443693	1.343686	-0.175805
O	2.587791	0.666818	-1.820118
H	1.705605	0.278930	-1.891609
H	3.180390	-0.088494	-1.818053
B	0.035252	-0.911538	0.143787
F	0.011577	-0.546778	-1.233446
F	1.189737	-1.587516	0.426559
F	-1.110983	-1.593556	0.454836

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019638
O2	H6	0.985919
O2	H3	0.960061
O4	H7	0.961688
O4	H5	0.963981
O8	B16	1.528858
O8	H9	1.018010
O10	H11	0.959489
O10	H12	0.986066
O13	H15	0.960039
O13	H14	0.966344
B16	F18	1.367385
B16	F19	1.369582
B16	F17	1.424914

Total SCF energy

	Value	Units
Total Energy	-705.40283557	Eh
Nuclear Repulsion	565.74544268	Eh
Electronic Energy	-1271.14827825	Eh
One Electron Energy	-2105.45134169	Eh
Two Electron Energy	834.30306344	Eh
Potential Energy	-1406.58840272	Eh
Kinetic Energy	701.18556715	Eh
Virial Ratio	2.00601448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67810	0.01344	0.69154
y	11.86256	-10.94054	0.92202
z	-2.24554	1.81204	-0.43350
μ [Debye]			3.12988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40283557	Eh
Dispersion correction	-0.00694132	Eh
Final Single Point Energy	-705.34282866	Eh
Nuclear Repulsion	565.74544268	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF12_orca
H	-0.758313	0.984593	0.860801
O	2.222800	1.671166	0.655045
H	2.912468	1.343919	1.237269
O	-2.884807	0.238905	-1.422618
H	-2.025180	-0.031158	-1.765207
H	2.480469	1.404088	-0.258362
H	-3.195114	-0.540811	-0.952941
O	0.050683	0.373883	0.971351
H	0.912607	0.911161	0.902330
O	-1.992267	1.834238	0.550762
H	-1.816484	2.717488	0.219720
H	-2.443693	1.343686	-0.175805
O	2.587791	0.666818	-1.820118
H	1.705605	0.278930	-1.891609
H	3.180390	-0.088494	-1.818053
B	0.035252	-0.911538	0.143787
F	0.011577	-0.546778	-1.233446
F	1.189737	-1.587516	0.426559
F	-1.110983	-1.593556	0.454836

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019638
O2	H6	0.985919
O2	H3	0.960061
O4	H7	0.961688
O4	H5	0.963981
O8	B16	1.528858
O8	H9	1.018010
O10	H11	0.959489
O10	H12	0.986066
O13	H15	0.960039
O13	H14	0.966344
B16	F18	1.367385
B16	F19	1.369582
B16	F17	1.424914

Total SCF energy

	Value	Units
Total Energy	-705.40283575	Eh
Nuclear Repulsion	565.74544268	Eh
Electronic Energy	-1271.14827843	Eh
One Electron Energy	-2105.45130028	Eh
Two Electron Energy	834.30302185	Eh
Potential Energy	-1406.58845053	Eh
Kinetic Energy	701.18561478	Eh
Virial Ratio	2.00601441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67810	0.01351	0.69161
y	11.86256	-10.94055	0.92201
z	-2.24554	1.81200	-0.43354
μ [Debye]			3.13001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40283575	Eh
Dispersion correction	-0.00694132	Eh
Final Single Point Energy	-705.34282885	Eh
Nuclear Repulsion	565.74544268	Eh

Report data

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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