/9H2O/9Agua-BF3/acidity/gas CONF2

Title:	/9H2O/9Agua-BF3/acidity/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497876
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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]

30
/9H2O/9Agua-BF3/acidity/gas CONF2_orca
B	-1.033358	-1.391929	-0.627303
F	-2.393304	-1.224303	-0.934858
F	-0.817492	-1.005738	0.722667
F	-0.673389	-2.730594	-0.765012
O	-0.213148	-0.521895	-1.476528
H	-0.573329	-0.503842	-2.365388
H	2.112969	2.181307	-0.643512
H	0.131349	2.471479	1.080799
H	2.817100	-1.852882	-0.497192
O	-0.175079	2.200170	-0.694334
H	-1.146736	2.309936	-0.673262
O	2.652100	-0.740192	-1.869435
H	2.880660	0.124160	-1.478956
H	-0.080851	1.257077	-0.915990
H	1.682777	-0.741830	-1.842325
O	0.169674	2.506487	2.058255
H	0.872650	1.894315	2.294202
O	2.864859	1.641051	-0.382846
H	2.538537	1.131598	0.383566
O	2.684519	-2.349007	0.341486
H	1.829874	-2.773373	0.221335
O	-2.290672	1.243117	2.246065
H	-2.012713	0.357001	1.996089
H	-1.449726	1.738746	2.320312
O	-2.932364	1.898709	-0.367506
H	-2.833476	1.757621	0.597291
H	-2.986728	1.004225	-0.716983
O	1.791417	-0.055394	1.595506
H	2.251814	-0.878481	1.328811
H	0.879747	-0.240005	1.337623

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	F4	1.393042
B1	F3	1.420620
B1	F2	1.404330
B1	O5	1.466590
O5	H6	0.959233
H7	O18	0.961853
H8	O16	0.978833
H9	O20	0.983412
O10	H14	0.973363
O10	H11	0.978064
O12	H15	0.969703
O12	H13	0.975612
O16	H17	0.961562
O18	H19	0.976430
O20	H21	0.961738
O22	H24	0.978954
O22	H23	0.961744
O25	H27	0.961869
O25	H26	0.980060
O28	H29	0.980084
O28	H30	0.965260

Total SCF energy

	Value	Units
Total Energy	-1010.04925724	Eh
Nuclear Repulsion	1074.34282505	Eh
Electronic Energy	-2084.39208229	Eh
One Electron Energy	-3557.24796221	Eh
Two Electron Energy	1472.85587992	Eh
Potential Energy	-2014.05276396	Eh
Kinetic Energy	1004.00350672	Eh
Virial Ratio	2.00602164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.21753	-11.57185	-0.35432
y	14.77407	-15.11638	-0.34231
z	3.66058	-4.28447	-0.62389
μ [Debye]			2.02061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04925724	Eh
Dispersion correction	-0.01360719	Eh
Final Single Point Energy	-1009.95543084	Eh
Nuclear Repulsion	1074.34282505	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF2_orca
B	-1.033330	-1.391962	-0.627220
F	-2.393125	-1.223940	-0.935016
F	-0.817133	-1.004302	0.722269
F	-0.674272	-2.731100	-0.764426
O	-0.213629	-0.521647	-1.476590
H	-0.573246	-0.504236	-2.365953
H	2.112448	2.180532	-0.644776
H	0.133120	2.472471	1.081757
H	2.817370	-1.852770	-0.496874
O	-0.175119	2.198455	-0.690872
H	-1.146964	2.310389	-0.680985
O	2.651032	-0.740499	-1.868535
H	2.880036	0.124081	-1.478616
H	-0.080381	1.258174	-0.922327
H	1.681706	-0.741115	-1.842158
O	0.169964	2.506130	2.059434
H	0.871356	1.891831	2.295881
O	2.864596	1.640983	-0.382582
H	2.537519	1.131552	0.383372
O	2.685841	-2.348866	0.342053
H	1.831445	-2.773849	0.222603
O	-2.290725	1.244265	2.245148
H	-2.014897	0.356536	1.996946
H	-1.448075	1.736558	2.323399
O	-2.930579	1.900184	-0.366609
H	-2.840119	1.758104	0.598971
H	-2.985465	1.005867	-0.717602
O	1.791769	-0.055845	1.597026
H	2.255357	-0.876475	1.327637
H	0.881183	-0.241975	1.337220

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	F4	1.393212
B1	F3	1.420613
B1	F2	1.404284
B1	O5	1.466556
O5	H6	0.959476
H7	O18	0.962074
H8	O16	0.978950
H9	O20	0.983468
O10	H14	0.972972
O10	H11	0.978320
O12	H15	0.969685
O12	H13	0.975694
O16	H17	0.961884
O18	H19	0.976312
O20	H21	0.961702
O22	H24	0.979048
O22	H23	0.962158
O25	H27	0.962295
O25	H26	0.980160
O28	H29	0.980264
O28	H30	0.965044

Total SCF energy

	Value	Units
Total Energy	-1010.04926985	Eh
Nuclear Repulsion	1074.36951670	Eh
Electronic Energy	-2084.41878655	Eh
One Electron Energy	-3557.32771364	Eh
Two Electron Energy	1472.90892709	Eh
Potential Energy	-2014.04956246	Eh
Kinetic Energy	1004.00029262	Eh
Virial Ratio	2.00602488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.21524	-11.57378	-0.35854
y	14.77026	-15.11281	-0.34255
z	3.64668	-4.28546	-0.63878
μ [Debye]			2.05545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04926985	Eh
Dispersion correction	-0.01360335	Eh
Final Single Point Energy	-1009.95542581	Eh
Nuclear Repulsion	1074.3695167	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF2_orca
B	-1.033306	-1.391695	-0.627483
F	-2.393158	-1.223767	-0.935114
F	-0.816735	-1.003970	0.721889
F	-0.674427	-2.730906	-0.764690
O	-0.213775	-0.521514	-1.477266
H	-0.573236	-0.504744	-2.366700
H	2.111825	2.180543	-0.644877
H	0.132303	2.470943	1.081180
H	2.817515	-1.852731	-0.497368
O	-0.174843	2.199205	-0.694157
H	-1.146556	2.310969	-0.675211
O	2.650621	-0.740460	-1.868680
H	2.879734	0.123910	-1.478357
H	-0.081959	1.257181	-0.918832
H	1.681312	-0.741387	-1.841435
O	0.170050	2.505678	2.058885
H	0.871056	1.890974	2.295455
O	2.864123	1.640974	-0.383143
H	2.537606	1.131983	0.383333
O	2.687029	-2.348659	0.341830
H	1.832567	-2.773818	0.223432
O	-2.291503	1.243790	2.245939
H	-2.014833	0.356877	1.995821
H	-1.449537	1.737839	2.321268
O	-2.932439	1.900266	-0.367512
H	-2.836744	1.760582	0.597976
H	-2.984612	1.005084	-0.716650
O	1.792552	-0.055965	1.596478
H	2.255384	-0.877582	1.328941
H	0.881672	-0.242067	1.337626

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	F4	1.393236
B1	F3	1.420577
B1	F2	1.404291
B1	O5	1.466621
O5	H6	0.959472
H7	O18	0.962077
H8	O16	0.979050
H9	O20	0.983476
O10	H14	0.972890
O10	H11	0.978303
O12	H15	0.969692
O12	H13	0.975695
O16	H17	0.961892
O18	H19	0.976305
O20	H21	0.961709
O22	H24	0.979115
O22	H23	0.962143
O25	H27	0.962273
O25	H26	0.980223
O28	H29	0.980227
O28	H30	0.965060

Total SCF energy

	Value	Units
Total Energy	-1010.04927338	Eh
Nuclear Repulsion	1074.30138285	Eh
Electronic Energy	-2084.35065622	Eh
One Electron Energy	-3557.17222120	Eh
Two Electron Energy	1472.82156497	Eh
Potential Energy	-2014.04955970	Eh
Kinetic Energy	1004.00028633	Eh
Virial Ratio	2.00602489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.21691	-11.57233	-0.35542
y	14.76740	-15.11191	-0.34450
z	3.66002	-4.28632	-0.62630
μ [Debye]			2.02907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04927338	Eh
Dispersion correction	-0.01360476	Eh
Final Single Point Energy	-1009.95543862	Eh
Nuclear Repulsion	1074.30138285	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF2_orca
B	-1.033654	-1.391132	-0.627589
F	-2.393677	-1.223200	-0.934577
F	-0.816364	-1.003429	0.721617
F	-0.674917	-2.730338	-0.764634
O	-0.213991	-0.521525	-1.477840
H	-0.573004	-0.505682	-2.367387
H	2.110878	2.180169	-0.645042
H	0.132478	2.469842	1.081752
H	2.818303	-1.852158	-0.497189
O	-0.174860	2.199294	-0.693647
H	-1.146424	2.311314	-0.675714
O	2.649889	-0.740714	-1.868265
H	2.878897	0.123971	-1.478578
H	-0.081869	1.257314	-0.919405
H	1.680532	-0.741711	-1.841040
O	0.169955	2.503843	2.059351
H	0.871500	1.889765	2.295441
O	2.863609	1.641070	-0.383850
H	2.538089	1.132337	0.383260
O	2.688724	-2.348379	0.342032
H	1.834515	-2.774182	0.224151
O	-2.292347	1.244309	2.246431
H	-2.015938	0.357681	1.995630
H	-1.450379	1.738314	2.321048
O	-2.932035	1.900947	-0.367552
H	-2.836775	1.760256	0.597683
H	-2.985275	1.006195	-0.717219
O	1.793229	-0.056179	1.596549
H	2.256195	-0.877859	1.329675
H	0.882406	-0.242601	1.337489

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	F4	1.393178
B1	F3	1.420523
B1	F2	1.404317
B1	O5	1.466626
O5	H6	0.959393
H7	O18	0.962005
H8	O16	0.978908
H9	O20	0.983523
O10	H14	0.973109
O10	H11	0.978165
O12	H15	0.969740
O12	H13	0.975695
O16	H17	0.961767
O18	H19	0.976335
O20	H21	0.961705
O22	H24	0.979040
O22	H23	0.961984
O25	H27	0.962124
O25	H26	0.980075
O28	H29	0.980162
O28	H30	0.965124

Total SCF energy

	Value	Units
Total Energy	-1010.04928971	Eh
Nuclear Repulsion	1074.30603388	Eh
Electronic Energy	-2084.35532359	Eh
One Electron Energy	-3557.18369876	Eh
Two Electron Energy	1472.82837517	Eh
Potential Energy	-2014.05106307	Eh
Kinetic Energy	1004.00177336	Eh
Virial Ratio	2.00602341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.21889	-11.57453	-0.35565
y	14.76250	-15.10679	-0.34429
z	3.65789	-4.28696	-0.62907
μ [Debye]			2.03463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04928971	Eh
Dispersion correction	-0.01360398	Eh
Final Single Point Energy	-1009.95545272	Eh
Nuclear Repulsion	1074.30603388	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF2_orca
B	-1.034004	-1.390610	-0.627718
F	-2.394079	-1.222475	-0.934438
F	-0.816325	-1.002677	0.721300
F	-0.675501	-2.729833	-0.764693
O	-0.214320	-0.521324	-1.478291
H	-0.572741	-0.506423	-2.368059
H	2.110523	2.180131	-0.645888
H	0.132955	2.467831	1.081890
H	2.819943	-1.851684	-0.497014
O	-0.174984	2.199466	-0.694173
H	-1.146415	2.311852	-0.675657
O	2.648815	-0.741005	-1.867835
H	2.877859	0.123628	-1.478022
H	-0.082370	1.257254	-0.919577
H	1.679421	-0.742122	-1.840226
O	0.170241	2.502552	2.059371
H	0.870559	1.887364	2.296045
O	2.863207	1.641247	-0.384192
H	2.537255	1.132320	0.382588
O	2.691058	-2.348237	0.342218
H	1.836902	-2.774226	0.224802
O	-2.293302	1.245677	2.245581
H	-2.017764	0.358352	1.996618
H	-1.450597	1.738059	2.322123
O	-2.932600	1.901692	-0.368299
H	-2.837393	1.761993	0.596997
H	-2.984525	1.006569	-0.716982
O	1.794167	-0.056782	1.597380
H	2.258106	-0.877439	1.329172
H	0.883600	-0.243617	1.337554

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	F4	1.393128
B1	F3	1.420467
B1	F2	1.404333
B1	O5	1.466634
O5	H6	0.959362
H7	O18	0.961984
H8	O16	0.978808
H9	O20	0.983609
O10	H14	0.973215
O10	H11	0.978086
O12	H15	0.969788
O12	H13	0.975708
O16	H17	0.961726
O18	H19	0.976321
O20	H21	0.961684
O22	H24	0.979005
O22	H23	0.961899
O25	H27	0.962040
O25	H26	0.979988
O28	H29	0.980129
O28	H30	0.965168

Total SCF energy

	Value	Units
Total Energy	-1010.04925722	Eh
Nuclear Repulsion	1074.26689337	Eh
Electronic Energy	-2084.31615060	Eh
One Electron Energy	-3557.10250871	Eh
Two Electron Energy	1472.78635811	Eh
Potential Energy	-2014.05143717	Eh
Kinetic Energy	1004.00217995	Eh
Virial Ratio	2.00602297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.22218	-11.57726	-0.35508
y	14.75460	-15.10221	-0.34761
z	3.66138	-4.28711	-0.62574
μ [Debye]			2.03099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04925722	Eh
Dispersion correction	-0.01360282	Eh
Final Single Point Energy	-1009.95542937	Eh
Nuclear Repulsion	1074.26689337	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF2_orca
B	-1.033955	-1.390663	-0.627609
F	-2.393866	-1.222285	-0.934817
F	-0.816745	-1.002424	0.721413
F	-0.675570	-2.729934	-0.764680
O	-0.214354	-0.521097	-1.477986
H	-0.572771	-0.505966	-2.367825
H	2.110472	2.180611	-0.645842
H	0.132523	2.468112	1.082030
H	2.820566	-1.852129	-0.497124
O	-0.174755	2.199242	-0.694374
H	-1.146259	2.311895	-0.675772
O	2.648613	-0.741300	-1.867593
H	2.877683	0.123474	-1.478097
H	-0.082509	1.257235	-0.920005
H	1.679218	-0.742372	-1.839993
O	0.170098	2.502015	2.059640
H	0.870734	1.886821	2.295773
O	2.863043	1.641157	-0.384748
H	2.537399	1.132427	0.382233
O	2.691613	-2.348101	0.342448
H	1.837589	-2.774328	0.225011
O	-2.293592	1.244977	2.246143
H	-2.017066	0.358252	1.995696
H	-1.451439	1.738598	2.321667
O	-2.932763	1.902197	-0.368090
H	-2.837888	1.762512	0.597346
H	-2.984735	1.007014	-0.716969
O	1.794577	-0.056630	1.596656
H	2.258131	-0.877967	1.329736
H	0.883699	-0.243812	1.338309

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	F4	1.393153
B1	F3	1.420482
B1	F2	1.404310
B1	O5	1.466640
O5	H6	0.959430
H7	O18	0.962052
H8	O16	0.978919
H9	O20	0.983615
O10	H14	0.973034
O10	H11	0.978191
O12	H15	0.969788
O12	H13	0.975712
O16	H17	0.961828
O18	H19	0.976274
O20	H21	0.961675
O22	H24	0.979075
O22	H23	0.962014
O25	H27	0.962170
O25	H26	0.980092
O28	H29	0.980165
O28	H30	0.965132

Total SCF energy

	Value	Units
Total Energy	-1010.04926965	Eh
Nuclear Repulsion	1074.25961621	Eh
Electronic Energy	-2084.30888586	Eh
One Electron Energy	-3557.09139764	Eh
Two Electron Energy	1472.78251178	Eh
Potential Energy	-2014.05036885	Eh
Kinetic Energy	1004.00109920	Eh
Virial Ratio	2.00602407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.22251	-11.57718	-0.35467
y	14.75518	-15.10174	-0.34656
z	3.66127	-4.28743	-0.62616
μ [Debye]			2.03022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04926965	Eh
Dispersion correction	-0.01360232	Eh
Final Single Point Energy	-1009.95543352	Eh
Nuclear Repulsion	1074.25961621	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF2_orca
B	-1.033955	-1.390663	-0.627609
F	-2.393866	-1.222285	-0.934817
F	-0.816745	-1.002424	0.721413
F	-0.675570	-2.729934	-0.764680
O	-0.214354	-0.521097	-1.477986
H	-0.572771	-0.505966	-2.367825
H	2.110472	2.180611	-0.645842
H	0.132523	2.468112	1.082030
H	2.820566	-1.852129	-0.497124
O	-0.174755	2.199242	-0.694374
H	-1.146259	2.311895	-0.675772
O	2.648613	-0.741300	-1.867593
H	2.877683	0.123474	-1.478097
H	-0.082509	1.257235	-0.920005
H	1.679218	-0.742372	-1.839993
O	0.170098	2.502015	2.059640
H	0.870734	1.886821	2.295773
O	2.863043	1.641157	-0.384748
H	2.537399	1.132427	0.382233
O	2.691613	-2.348101	0.342448
H	1.837589	-2.774328	0.225011
O	-2.293592	1.244977	2.246143
H	-2.017066	0.358252	1.995696
H	-1.451439	1.738598	2.321667
O	-2.932763	1.902197	-0.368090
H	-2.837888	1.762512	0.597346
H	-2.984735	1.007014	-0.716969
O	1.794577	-0.056630	1.596656
H	2.258131	-0.877967	1.329736
H	0.883699	-0.243812	1.338309

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	F4	1.393153
B1	F3	1.420482
B1	F2	1.404310
B1	O5	1.466640
O5	H6	0.959430
H7	O18	0.962052
H8	O16	0.978919
H9	O20	0.983615
O10	H14	0.973034
O10	H11	0.978191
O12	H15	0.969788
O12	H13	0.975712
O16	H17	0.961828
O18	H19	0.976274
O20	H21	0.961675
O22	H24	0.979075
O22	H23	0.962014
O25	H27	0.962170
O25	H26	0.980092
O28	H29	0.980165
O28	H30	0.965132

Total SCF energy

	Value	Units
Total Energy	-1010.04927543	Eh
Nuclear Repulsion	1074.25961621	Eh
Electronic Energy	-2084.30889165	Eh
One Electron Energy	-3557.09112377	Eh
Two Electron Energy	1472.78223212	Eh
Potential Energy	-2014.05022932	Eh
Kinetic Energy	1004.00095389	Eh
Virial Ratio	2.00602422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.22251	-11.57705	-0.35454
y	14.75518	-15.10179	-0.34660
z	3.66127	-4.28746	-0.62620
μ [Debye]			2.03018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04927543	Eh
Dispersion correction	-0.01360232	Eh
Final Single Point Energy	-1009.9554393	Eh
Nuclear Repulsion	1074.25961621	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