/9H2O/9Agua-solo/water CONF89

Title:	/9H2O/9Agua-solo/water CONF89_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497303
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF89_orca
O	2.195594	0.147863	0.710208
H	1.986060	0.925061	0.148148
H	3.109984	0.266216	0.985051
H	-1.565339	0.518876	-1.289016
H	-1.975802	-0.570308	0.474004
H	1.786630	-1.173042	-0.581981
O	1.295902	2.163767	-0.914341
H	1.892134	2.695141	-1.451091
O	-0.857903	2.569408	0.950028
H	-0.123540	2.635379	0.318850
H	0.826878	1.565590	-1.537981
H	-0.556212	1.884869	1.581831
O	-1.725308	-1.258425	1.143054
H	-2.542985	-1.490690	1.594593
O	-2.239860	0.696029	-0.607462
H	-1.848883	1.419195	-0.074367
O	1.414600	-1.701903	-1.310215
H	0.781525	-2.317387	-0.877161
O	-0.065265	0.275100	-2.317422
H	-0.059973	0.245437	-3.279254
H	0.459888	-0.509788	-2.011247
O	-0.396480	-3.316541	-0.034431
H	-0.922169	-2.606917	0.396189
H	0.115488	-3.705131	0.680911
O	0.060015	0.437160	2.521308
H	0.865995	0.308750	1.987557
H	-0.573427	-0.201567	2.145797

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962110
O1	H2	0.981760
H4	O15	0.975130
H5	O13	0.991907
H6	O17	0.973871
O7	H8	0.962264
O7	H11	0.983222
O9	H10	0.970581
O9	H12	0.979176
O13	H14	0.962512
O15	H16	0.979807
O17	H18	0.983433
O19	H20	0.962304
O19	H21	0.992763
O22	H23	0.982522
O22	H24	0.961680
O25	H26	0.975184
O25	H27	0.974797

Solvation input


CPCM Dielectric	-0.07325377Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59761838	Eh
Nuclear Repulsion	613.75170649	Eh
Electronic Energy	-1300.34932487	Eh
One Electron Energy	-2169.71520570	Eh
Two Electron Energy	869.36588083	Eh
Potential Energy	-1368.85357727	Eh
Kinetic Energy	682.25595889	Eh
Virial Ratio	2.00636368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90915	0.22686	2.13602
y	-0.11256	-0.06692	-0.17948
z	-0.89114	-0.25869	-1.14983
μ [Debye]			6.18284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59761838	Eh
Dispersion correction	-0.01071371	Eh
Final Single Point Energy	-686.52516487	Eh
CPCM Dielectric	-0.07325377	Eh
Nuclear Repulsion	613.75170649	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF89_orca
O	2.193687	0.146976	0.710152
H	1.984437	0.925424	0.150101
H	3.108759	0.264296	0.984036
H	-1.565208	0.519920	-1.289408
H	-1.973553	-0.570337	0.474758
H	1.787277	-1.171009	-0.584940
O	1.295393	2.161803	-0.914125
H	1.896424	2.688470	-1.450043
O	-0.859845	2.569358	0.948893
H	-0.125400	2.634455	0.317924
H	0.825525	1.565032	-1.538261
H	-0.557290	1.884990	1.580512
O	-1.722678	-1.257808	1.144901
H	-2.540326	-1.491282	1.596076
O	-2.238586	0.694330	-0.605472
H	-1.847048	1.417532	-0.073164
O	1.412967	-1.700796	-1.311181
H	0.781431	-2.313063	-0.873435
O	-0.065264	0.274898	-2.317243
H	-0.058192	0.247211	-3.279064
H	0.458861	-0.510812	-2.011276
O	-0.396785	-3.315547	-0.037841
H	-0.920523	-2.607413	0.396788
H	0.114469	-3.708356	0.676224
O	0.058683	0.440798	2.521693
H	0.864597	0.311882	1.988413
H	-0.574262	-0.198782	2.146683

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962358
O1	H2	0.981542
H4	O15	0.975513
H5	O13	0.992293
H6	O17	0.973760
O7	H8	0.962198
O7	H11	0.983086
O9	H10	0.970448
O9	H12	0.979205
O13	H14	0.962610
O15	H16	0.979630
O17	H18	0.982512
O19	H20	0.962245
O19	H21	0.992806
O22	H23	0.982170
O22	H24	0.962065
O25	H26	0.974938
O25	H27	0.974841

Solvation input


CPCM Dielectric	-0.07335732Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59768743	Eh
Nuclear Repulsion	613.95542838	Eh
Electronic Energy	-1300.55311581	Eh
One Electron Energy	-2170.12112441	Eh
Two Electron Energy	869.56800860	Eh
Potential Energy	-1368.85842899	Eh
Kinetic Energy	682.26074155	Eh
Virial Ratio	2.00635673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91845	0.22726	2.14571
y	-0.11642	-0.06825	-0.18467
z	-0.88866	-0.25857	-1.14722
μ [Debye]			6.20235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59768743	Eh
Dispersion correction	-0.01072073	Eh
Final Single Point Energy	-686.52516441	Eh
CPCM Dielectric	-0.07335732	Eh
Nuclear Repulsion	613.95542838	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF89_orca
O	2.190618	0.145191	0.712604
H	1.983624	0.920587	0.147762
H	3.106643	0.261980	0.984389
H	-1.561790	0.515856	-1.285627
H	-1.969678	-0.568302	0.478703
H	1.779851	-1.170570	-0.580497
O	1.296170	2.156474	-0.912971
H	1.898734	2.681661	-1.448407
O	-0.863807	2.568876	0.946005
H	-0.127801	2.633494	0.317068
H	0.827542	1.559647	-1.537892
H	-0.559736	1.886099	1.578934
O	-1.716611	-1.257197	1.147641
H	-2.532674	-1.492017	1.601188
O	-2.236350	0.690972	-0.602405
H	-1.844315	1.415206	-0.071917
O	1.412194	-1.697068	-1.312367
H	0.777562	-2.308472	-0.879844
O	-0.065204	0.274958	-2.317255
H	-0.058786	0.249664	-3.279052
H	0.461736	-0.509807	-2.012779
O	-0.395922	-3.316283	-0.044270
H	-0.920042	-2.607751	0.388461
H	0.114804	-3.705955	0.672356
O	0.055332	0.448457	2.523086
H	0.861694	0.319169	1.991158
H	-0.576230	-0.192643	2.147891

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962605
O1	H2	0.981393
H4	O15	0.975955
H5	O13	0.993024
H6	O17	0.973656
O7	H8	0.962079
O7	H11	0.983026
O9	H10	0.970279
O9	H12	0.979409
O13	H14	0.962707
O15	H16	0.979604
O17	H18	0.981656
O19	H20	0.962151
O19	H21	0.993090
O22	H23	0.981823
O22	H24	0.962413
O25	H26	0.974619
O25	H27	0.975013

Solvation input


CPCM Dielectric	-0.07345381Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59777220	Eh
Nuclear Repulsion	614.29495771	Eh
Electronic Energy	-1300.89272991	Eh
One Electron Energy	-2170.78301570	Eh
Two Electron Energy	869.89028579	Eh
Potential Energy	-1368.86295312	Eh
Kinetic Energy	682.26518092	Eh
Virial Ratio	2.00635030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92134	0.22872	2.15005
y	-0.11729	-0.07013	-0.18742
z	-0.88916	-0.25903	-1.14819
μ [Debye]			6.21375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5977722	Eh
Dispersion correction	-0.01073521	Eh
Final Single Point Energy	-686.52511314	Eh
CPCM Dielectric	-0.07345381	Eh
Nuclear Repulsion	614.29495771	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF89_orca
O	2.189590	0.141498	0.712539
H	1.980490	0.919960	0.152197
H	3.104577	0.260193	0.986470
H	-1.559943	0.514552	-1.284176
H	-1.964567	-0.569681	0.478428
H	1.781660	-1.168417	-0.584689
O	1.298584	2.152934	-0.912019
H	1.899832	2.678580	-1.448487
O	-0.865877	2.569765	0.944213
H	-0.129649	2.633551	0.315331
H	0.828534	1.556383	-1.536575
H	-0.561773	1.887466	1.578061
O	-1.712811	-1.255763	1.151044
H	-2.529932	-1.489955	1.602776
O	-2.234666	0.688125	-0.600841
H	-1.844036	1.413704	-0.070418
O	1.410264	-1.694378	-1.315399
H	0.780345	-2.308934	-0.879430
O	-0.065695	0.276806	-2.318544
H	-0.058772	0.249540	-3.280273
H	0.457890	-0.509663	-2.011605
O	-0.397623	-3.315509	-0.048012
H	-0.918849	-2.607682	0.389412
H	0.114149	-3.708829	0.665678
O	0.053878	0.453828	2.523961
H	0.860098	0.322172	1.992246
H	-0.578133	-0.187975	2.150280

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962459
O1	H2	0.981687
H4	O15	0.975872
H5	O13	0.993228
H6	O17	0.973913
O7	H8	0.962081
O7	H11	0.983306
O9	H10	0.970357
O9	H12	0.979681
O13	H14	0.962598
O15	H16	0.980003
O17	H18	0.982113
O19	H20	0.962140
O19	H21	0.993422
O22	H23	0.981853
O22	H24	0.962271
O25	H26	0.974702
O25	H27	0.975185

Solvation input


CPCM Dielectric	-0.07333385Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59781177	Eh
Nuclear Repulsion	614.42133314	Eh
Electronic Energy	-1301.01914492	Eh
One Electron Energy	-2171.03457824	Eh
Two Electron Energy	870.01543332	Eh
Potential Energy	-1368.86126999	Eh
Kinetic Energy	682.26345822	Eh
Virial Ratio	2.00635290

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92328	0.22836	2.15165
y	-0.12456	-0.07206	-0.19662
z	-0.88118	-0.25843	-1.13962
μ [Debye]			6.20895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59781177	Eh
Dispersion correction	-0.01074043	Eh
Final Single Point Energy	-686.52509475	Eh
CPCM Dielectric	-0.07333385	Eh
Nuclear Repulsion	614.42133314	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF89_orca
O	2.186573	0.140488	0.715223
H	1.979229	0.918078	0.152289
H	3.102717	0.255776	0.986146
H	-1.560674	0.513420	-1.285582
H	-1.963646	-0.569241	0.481301
H	1.783716	-1.166410	-0.587516
O	1.298567	2.151555	-0.911439
H	1.904673	2.672222	-1.447682
O	-0.867726	2.570962	0.942977
H	-0.131699	2.635758	0.313750
H	0.824870	1.557080	-1.535847
H	-0.562914	1.889893	1.578147
O	-1.710077	-1.255646	1.152620
H	-2.526276	-1.490415	1.605503
O	-2.233057	0.685271	-0.599822
H	-1.843142	1.412565	-0.070492
O	1.411464	-1.694300	-1.316872
H	0.779265	-2.307721	-0.880850
O	-0.066582	0.275768	-2.318766
H	-0.059296	0.252284	-3.280705
H	0.461900	-0.508962	-2.014765
O	-0.398472	-3.314842	-0.050136
H	-0.918260	-2.607819	0.390677
H	0.113412	-3.711892	0.661054
O	0.051196	0.457917	2.525538
H	0.859399	0.327505	1.996135
H	-0.577588	-0.186991	2.151448

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962294
O1	H2	0.982106
H4	O15	0.975653
H5	O13	0.993035
H6	O17	0.974269
O7	H8	0.962297
O7	H11	0.983705
O9	H10	0.970495
O9	H12	0.979901
O13	H14	0.962497
O15	H16	0.980398
O17	H18	0.982892
O19	H20	0.962253
O19	H21	0.993736
O22	H23	0.982027
O22	H24	0.962011
O25	H26	0.974919
O25	H27	0.975305

Solvation input


CPCM Dielectric	-0.07333473Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59793237	Eh
Nuclear Repulsion	614.45033891	Eh
Electronic Energy	-1301.04827128	Eh
One Electron Energy	-2171.10355890	Eh
Two Electron Energy	870.05528763	Eh
Potential Energy	-1368.85643289	Eh
Kinetic Energy	682.25850052	Eh
Virial Ratio	2.00636039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93267	0.22790	2.16057
y	-0.12420	-0.07293	-0.19713
z	-0.88699	-0.25763	-1.14463
μ [Debye]			6.23496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59793237	Eh
Dispersion correction	-0.01073975	Eh
Final Single Point Energy	-686.52518968	Eh
CPCM Dielectric	-0.07333473	Eh
Nuclear Repulsion	614.45033891	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF89_orca
O	2.182652	0.138542	0.717049
H	1.975942	0.915990	0.153339
H	3.099736	0.251778	0.985881
H	-1.560309	0.510222	-1.285235
H	-1.959063	-0.570551	0.484131
H	1.782486	-1.165732	-0.587872
O	1.297836	2.149030	-0.910610
H	1.912382	2.662551	-1.444425
O	-0.871836	2.572090	0.939593
H	-0.134152	2.637983	0.312595
H	0.826429	1.553660	-1.535976
H	-0.566389	1.894237	1.578242
O	-1.703516	-1.254884	1.157283
H	-2.519353	-1.491256	1.610117
O	-2.231078	0.680734	-0.597420
H	-1.842401	1.410430	-0.070309
O	1.411989	-1.691824	-1.319491
H	0.777648	-2.305727	-0.887277
O	-0.067020	0.276424	-2.319646
H	-0.057729	0.255256	-3.281650
H	0.459242	-0.510323	-2.015934
O	-0.398592	-3.312775	-0.055753
H	-0.915563	-2.606428	0.389567
H	0.112436	-3.716171	0.652654
O	0.048768	0.467108	2.527462
H	0.857256	0.331744	1.999799
H	-0.580219	-0.179733	2.156555

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962360
O1	H2	0.982305
H4	O15	0.975753
H5	O13	0.993353
H6	O17	0.974324
O7	H8	0.962460
O7	H11	0.983754
O9	H10	0.970384
O9	H12	0.980130
O13	H14	0.962559
O15	H16	0.980496
O17	H18	0.982891
O19	H20	0.962282
O19	H21	0.994064
O22	H23	0.982087
O22	H24	0.962143
O25	H26	0.974887
O25	H27	0.975500

Solvation input


CPCM Dielectric	-0.07325601Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59801283	Eh
Nuclear Repulsion	614.63101614	Eh
Electronic Energy	-1301.22902896	Eh
One Electron Energy	-2171.47528382	Eh
Two Electron Energy	870.24625485	Eh
Potential Energy	-1368.85589112	Eh
Kinetic Energy	682.25787830	Eh
Virial Ratio	2.00636143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93938	0.22785	2.16723
y	-0.14230	-0.07435	-0.21665
z	-0.88458	-0.25613	-1.14071
μ [Debye]			6.24942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59801283	Eh
Dispersion correction	-0.01074482	Eh
Final Single Point Energy	-686.52519511	Eh
CPCM Dielectric	-0.07325601	Eh
Nuclear Repulsion	614.63101614	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF89_orca
O	2.182652	0.138542	0.717049
H	1.975942	0.915990	0.153339
H	3.099736	0.251778	0.985881
H	-1.560309	0.510222	-1.285235
H	-1.959063	-0.570551	0.484131
H	1.782486	-1.165732	-0.587872
O	1.297836	2.149030	-0.910610
H	1.912382	2.662551	-1.444425
O	-0.871836	2.572090	0.939593
H	-0.134152	2.637983	0.312595
H	0.826429	1.553660	-1.535976
H	-0.566389	1.894237	1.578242
O	-1.703516	-1.254884	1.157283
H	-2.519353	-1.491256	1.610117
O	-2.231078	0.680734	-0.597420
H	-1.842401	1.410430	-0.070309
O	1.411989	-1.691824	-1.319491
H	0.777648	-2.305727	-0.887277
O	-0.067020	0.276424	-2.319646
H	-0.057729	0.255256	-3.281650
H	0.459242	-0.510323	-2.015934
O	-0.398592	-3.312775	-0.055753
H	-0.915563	-2.606428	0.389567
H	0.112436	-3.716171	0.652654
O	0.048768	0.467108	2.527462
H	0.857256	0.331744	1.999799
H	-0.580219	-0.179733	2.156555

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962360
O1	H2	0.982305
H4	O15	0.975753
H5	O13	0.993353
H6	O17	0.974324
O7	H8	0.962460
O7	H11	0.983754
O9	H10	0.970384
O9	H12	0.980130
O13	H14	0.962559
O15	H16	0.980496
O17	H18	0.982891
O19	H20	0.962282
O19	H21	0.994064
O22	H23	0.982087
O22	H24	0.962143
O25	H26	0.974887
O25	H27	0.975500

Solvation input


CPCM Dielectric	-0.07325563Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59801878	Eh
Nuclear Repulsion	614.63101614	Eh
Electronic Energy	-1301.22903492	Eh
One Electron Energy	-2171.47575636	Eh
Two Electron Energy	870.24672144	Eh
Potential Energy	-1368.85646224	Eh
Kinetic Energy	682.25844346	Eh
Virial Ratio	2.00636060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93938	0.22769	2.16707
y	-0.14230	-0.07432	-0.21661
z	-0.88458	-0.25605	-1.14062
μ [Debye]			6.24896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59801878	Eh
Dispersion correction	-0.01074482	Eh
Final Single Point Energy	-686.52520106	Eh
CPCM Dielectric	-0.07325563	Eh
Nuclear Repulsion	614.63101614	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