/9H2O/9Agua-solo/gas CONF5

Title:	/9H2O/9Agua-solo/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497353
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF5_orca
O	2.222277	0.470528	-0.711096
H	1.689740	1.121945	-1.200218
H	1.838446	-0.389915	-0.968911
H	-0.598761	2.282145	-0.070546
H	-3.316251	0.071449	0.465449
H	0.171106	-2.004156	-0.538135
O	1.518410	0.926786	1.743398
H	2.167340	1.502760	2.150896
O	-0.742480	-2.249607	0.715304
H	-0.272949	-2.025559	1.546198
H	1.848107	0.728831	0.815603
H	-1.453397	-1.590215	0.631516
O	-2.412429	-0.059082	0.174526
H	-1.895126	0.734848	0.482741
O	-0.939777	2.028787	0.803763
H	-0.153292	1.724002	1.286713
O	0.696420	-1.760152	-1.362782
H	0.984912	-2.583227	-1.760705
O	0.166447	2.076938	-1.800384
H	-0.399208	1.320593	-2.124071
H	0.172369	2.737066	-2.495148
O	0.683668	-1.407215	2.892485
H	1.014393	-0.546296	2.567493
H	1.461925	-1.942443	3.053223
O	-1.256603	-0.031812	-2.423767
H	-1.868492	-0.084974	-1.670138
H	-0.607174	-0.736376	-2.248197

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	0.976810
O1	H2	0.973232
H4	O15	0.972059
H5	O13	0.958420
H6	O17	1.007738
O7	H11	1.004336
O7	H8	0.958598
O9	H12	0.973253
O9	H10	0.980327
O13	H14	0.996456
O15	H16	0.971953
O17	H18	0.958657
O19	H21	0.958385
O19	H20	0.998397
O22	H23	0.977845
O22	H24	0.958118
O25	H26	0.972209
O25	H27	0.974163

Total SCF energy

	Value	Units
Total Energy	-686.55603782	Eh
Nuclear Repulsion	618.03488465	Eh
Electronic Energy	-1304.59092248	Eh
One Electron Energy	-2178.79087757	Eh
Two Electron Energy	874.19995510	Eh
Potential Energy	-1368.93879651	Eh
Kinetic Energy	682.38275868	Eh
Virial Ratio	2.00611575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75897	-0.07927	0.67969
y	0.27479	0.00555	0.28034
z	-0.11581	0.05971	-0.05610
μ [Debye]			1.87426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55603782	Eh
Dispersion correction	-0.01072751	Eh
Final Single Point Energy	-686.48344251	Eh
Nuclear Repulsion	618.03488465	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF5_orca
O	2.220324	0.468202	-0.711611
H	1.687749	1.121259	-1.198213
H	1.834663	-0.391330	-0.968886
H	-0.598523	2.282226	-0.070320
H	-3.317519	0.070887	0.465701
H	0.176160	-2.001470	-0.534201
O	1.520278	0.924288	1.743681
H	2.163835	1.504928	2.153887
O	-0.743040	-2.249612	0.714267
H	-0.274393	-2.025347	1.545469
H	1.850656	0.737797	0.813507
H	-1.454578	-1.591019	0.630283
O	-2.413344	-0.059594	0.175844
H	-1.897245	0.736327	0.480993
O	-0.938778	2.026206	0.803645
H	-0.151267	1.723403	1.286359
O	0.693994	-1.761758	-1.365131
H	0.983086	-2.586217	-1.759564
O	0.165135	2.077845	-1.799764
H	-0.392919	1.317521	-2.127617
H	0.172779	2.737668	-2.494861
O	0.685026	-1.408830	2.891330
H	1.013603	-0.545966	2.569423
H	1.464599	-1.942496	3.050235
O	-1.256497	-0.030751	-2.422725
H	-1.868012	-0.084113	-1.668959
H	-0.606171	-0.734399	-2.247628

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	0.976586
O1	H2	0.973088
H4	O15	0.972180
H5	O13	0.958423
H6	O17	1.007997
O7	H11	1.004566
O7	H8	0.958946
O9	H12	0.973183
O9	H10	0.980215
O13	H14	0.996476
O15	H16	0.972047
O17	H18	0.958584
O19	H21	0.958428
O19	H20	0.998501
O22	H23	0.977815
O22	H24	0.958011
O25	H26	0.972091
O25	H27	0.974014

Total SCF energy

	Value	Units
Total Energy	-686.55603981	Eh
Nuclear Repulsion	618.09076308	Eh
Electronic Energy	-1304.64680289	Eh
One Electron Energy	-2178.90422050	Eh
Two Electron Energy	874.25741761	Eh
Potential Energy	-1368.93926763	Eh
Kinetic Energy	682.38322782	Eh
Virial Ratio	2.00611506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76603	-0.08205	0.68398
y	0.29771	-0.00089	0.29682
z	-0.11109	0.05844	-0.05265
μ [Debye]			1.89989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55603981	Eh
Dispersion correction	-0.01072909	Eh
Final Single Point Energy	-686.48343106	Eh
Nuclear Repulsion	618.09076308	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF5_orca
O	2.220159	0.468830	-0.710439
H	1.688222	1.121424	-1.198251
H	1.835671	-0.391078	-0.968345
H	-0.598449	2.281239	-0.071315
H	-3.317740	0.071615	0.465837
H	0.171568	-2.004564	-0.537267
O	1.519284	0.926306	1.744190
H	2.165416	1.505721	2.152007
O	-0.743267	-2.248898	0.714830
H	-0.273662	-2.024345	1.545371
H	1.849059	0.732816	0.815204
H	-1.454480	-1.589943	0.630892
O	-2.413968	-0.059249	0.174907
H	-1.896310	0.734999	0.481878
O	-0.939279	2.026349	0.802776
H	-0.152386	1.722817	1.286031
O	0.695595	-1.761858	-1.363379
H	0.983807	-2.585169	-1.760834
O	0.167142	2.077352	-1.800580
H	-0.398385	1.320763	-2.124240
H	0.173229	2.737680	-2.495204
O	0.685654	-1.408159	2.891713
H	1.014620	-0.545711	2.569145
H	1.465031	-1.942490	3.049358
O	-1.254466	-0.031112	-2.422547
H	-1.867545	-0.084434	-1.670030
H	-0.604904	-0.735250	-2.246529

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	0.976621
O1	H2	0.973035
H4	O15	0.972198
H5	O13	0.958420
H6	O17	1.007954
O7	H11	1.004592
O7	H8	0.958918
O9	H12	0.973186
O9	H10	0.980179
O13	H14	0.996509
O15	H16	0.972043
O17	H18	0.958581
O19	H21	0.958422
O19	H20	0.998501
O22	H23	0.977796
O22	H24	0.958014
O25	H26	0.972106
O25	H27	0.974024

Total SCF energy

	Value	Units
Total Energy	-686.55606200	Eh
Nuclear Repulsion	618.11207460	Eh
Electronic Energy	-1304.66813660	Eh
One Electron Energy	-2178.94568183	Eh
Two Electron Energy	874.27754523	Eh
Potential Energy	-1368.93936018	Eh
Kinetic Energy	682.38329818	Eh
Virial Ratio	2.00611499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75666	-0.07955	0.67711
y	0.28880	0.00099	0.28979
z	-0.11589	0.05859	-0.05731
μ [Debye]			1.87774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.556062	Eh
Dispersion correction	-0.0107302	Eh
Final Single Point Energy	-686.48344717	Eh
Nuclear Repulsion	618.1120746	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF5_orca
O	2.219018	0.469660	-0.709506
H	1.687233	1.121398	-1.198799
H	1.835772	-0.390968	-0.967278
H	-0.598823	2.280988	-0.071354
H	-3.318357	0.071822	0.465875
H	0.171074	-2.004402	-0.537099
O	1.518279	0.928172	1.744659
H	2.166071	1.507166	2.150192
O	-0.743523	-2.248299	0.714864
H	-0.273522	-2.024180	1.545330
H	1.847553	0.728589	0.816704
H	-1.454714	-1.589217	0.631268
O	-2.414629	-0.059167	0.174866
H	-1.896523	0.734643	0.482333
O	-0.939877	2.026145	0.802602
H	-0.153333	1.721645	1.285790
O	0.695108	-1.761756	-1.363274
H	0.983333	-2.585078	-1.760765
O	0.165760	2.078770	-1.799432
H	-0.393340	1.318627	-2.126396
H	0.174062	2.738053	-2.495006
O	0.686758	-1.407915	2.891538
H	1.015910	-0.545662	2.568675
H	1.466140	-1.942954	3.047076
O	-1.253717	-0.030664	-2.421818
H	-1.867221	-0.084017	-1.669693
H	-0.604883	-0.735743	-2.246205

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	0.976732
O1	H2	0.973121
H4	O15	0.972143
H5	O13	0.958420
H6	O17	1.007995
O7	H11	1.004667
O7	H8	0.958815
O9	H12	0.973227
O9	H10	0.980206
O13	H14	0.996546
O15	H16	0.972030
O17	H18	0.958609
O19	H21	0.958408
O19	H20	0.998657
O22	H23	0.977784
O22	H24	0.958068
O25	H26	0.972073
O25	H27	0.974147

Total SCF energy

	Value	Units
Total Energy	-686.55607708	Eh
Nuclear Repulsion	618.15472285	Eh
Electronic Energy	-1304.71079992	Eh
One Electron Energy	-2179.03046219	Eh
Two Electron Energy	874.31966226	Eh
Potential Energy	-1368.93896243	Eh
Kinetic Energy	682.38288535	Eh
Virial Ratio	2.00611562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76584	-0.08093	0.68490
y	0.27536	0.00416	0.27952
z	-0.12348	0.05982	-0.06366
μ [Debye]			1.88724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55607708	Eh
Dispersion correction	-0.01073244	Eh
Final Single Point Energy	-686.48344367	Eh
Nuclear Repulsion	618.15472285	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF5_orca
O	2.218872	0.468620	-0.709399
H	1.687353	1.121022	-1.198100
H	1.834830	-0.391608	-0.967134
H	-0.598543	2.280551	-0.071797
H	-3.318581	0.071602	0.465603
H	0.171375	-2.004315	-0.536515
O	1.518690	0.927451	1.744734
H	2.164540	1.507900	2.151332
O	-0.743802	-2.248156	0.714805
H	-0.273909	-2.024013	1.545304
H	1.848350	0.731815	0.816089
H	-1.455076	-1.589157	0.631113
O	-2.414720	-0.059306	0.174967
H	-1.897089	0.735203	0.481526
O	-0.939471	2.025581	0.802209
H	-0.152762	1.721596	1.285485
O	0.694677	-1.762311	-1.363386
H	0.982805	-2.585844	-1.760499
O	0.167114	2.078167	-1.799973
H	-0.396432	1.320344	-2.124668
H	0.174416	2.738033	-2.495002
O	0.687506	-1.408550	2.891077
H	1.015884	-0.545625	2.569215
H	1.467363	-1.943128	3.045811
O	-1.252979	-0.030704	-2.421861
H	-1.866815	-0.083987	-1.669989
H	-0.603988	-0.735523	-2.245810

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	0.976682
O1	H2	0.973124
H4	O15	0.972177
H5	O13	0.958421
H6	O17	1.008031
O7	H11	1.004655
O7	H8	0.958835
O9	H12	0.973239
O9	H10	0.980188
O13	H14	0.996577
O15	H16	0.972046
O17	H18	0.958605
O19	H21	0.958406
O19	H20	0.998652
O22	H23	0.977787
O22	H24	0.958067
O25	H26	0.972083
O25	H27	0.974142

Total SCF energy

	Value	Units
Total Energy	-686.55608899	Eh
Nuclear Repulsion	618.17658272	Eh
Electronic Energy	-1304.73267171	Eh
One Electron Energy	-2179.07481663	Eh
Two Electron Energy	874.34214492	Eh
Potential Energy	-1368.93919791	Eh
Kinetic Energy	682.38310892	Eh
Virial Ratio	2.00611530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75907	-0.07986	0.67921
y	0.28573	0.00160	0.28734
z	-0.12018	0.05904	-0.06114
μ [Debye]			1.88098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55608899	Eh
Dispersion correction	-0.01073295	Eh
Final Single Point Energy	-686.4834489	Eh
Nuclear Repulsion	618.17658272	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF5_orca
O	2.218304	0.468110	-0.708758
H	1.686889	1.120824	-1.197142
H	1.834261	-0.391954	-0.966918
H	-0.598552	2.280455	-0.072084
H	-3.318939	0.071927	0.465578
H	0.169192	-2.005662	-0.537225
O	1.518232	0.927849	1.745043
H	2.163477	1.509037	2.151581
O	-0.744422	-2.247652	0.715214
H	-0.273905	-2.023204	1.545248
H	1.847902	0.733044	0.816189
H	-1.455444	-1.588371	0.631362
O	-2.415278	-0.059231	0.174447
H	-1.896861	0.734519	0.481785
O	-0.939718	2.025092	0.801742
H	-0.152972	1.721634	1.285362
O	0.694615	-1.762797	-1.362555
H	0.982254	-2.585962	-1.760778
O	0.167415	2.078159	-1.799757
H	-0.395554	1.320025	-2.124876
H	0.175091	2.738037	-2.494780
O	0.689067	-1.409177	2.890660
H	1.016411	-0.545540	2.569608
H	1.469513	-1.943536	3.043150
O	-1.251995	-0.030687	-2.421692
H	-1.866470	-0.083983	-1.670363
H	-0.602909	-0.735298	-2.244933

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	0.976650
O1	H2	0.973117
H4	O15	0.972202
H5	O13	0.958417
H6	O17	1.008079
O7	H11	1.004690
O7	H8	0.958850
O9	H12	0.973260
O9	H10	0.980163
O13	H14	0.996620
O15	H16	0.972082
O17	H18	0.958602
O19	H21	0.958413
O19	H20	0.998701
O22	H23	0.977802
O22	H24	0.958065
O25	H26	0.972068
O25	H27	0.974183

Total SCF energy

	Value	Units
Total Energy	-686.55609894	Eh
Nuclear Repulsion	618.21249208	Eh
Electronic Energy	-1304.76859102	Eh
One Electron Energy	-2179.14645322	Eh
Two Electron Energy	874.37786221	Eh
Potential Energy	-1368.93944106	Eh
Kinetic Energy	682.38334213	Eh
Virial Ratio	2.00611497

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75823	-0.07981	0.67842
y	0.28854	0.00096	0.28951
z	-0.12313	0.05916	-0.06397
μ [Debye]			1.88190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55609894	Eh
Dispersion correction	-0.01073426	Eh
Final Single Point Energy	-686.48344563	Eh
Nuclear Repulsion	618.21249208	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF5_orca
O	2.217995	0.467877	-0.708311
H	1.686773	1.120546	-1.196965
H	1.833992	-0.392222	-0.966450
H	-0.598583	2.280216	-0.072341
H	-3.319186	0.071609	0.465169
H	0.170027	-2.004682	-0.536300
O	1.517594	0.928749	1.745123
H	2.163551	1.509413	2.151253
O	-0.744500	-2.247456	0.715107
H	-0.274087	-2.023283	1.545273
H	1.847227	0.732377	0.816560
H	-1.455622	-1.588240	0.631342
O	-2.415280	-0.059330	0.174700
H	-1.897510	0.735131	0.481353
O	-0.939940	2.025227	0.801531
H	-0.153396	1.721334	1.285227
O	0.693883	-1.762820	-1.362979
H	0.981783	-2.586385	-1.760182
O	0.167979	2.078055	-1.799718
H	-0.395749	1.320287	-2.124465
H	0.175471	2.738074	-2.494608
O	0.689861	-1.409298	2.890008
H	1.017675	-0.545896	2.568848
H	1.470051	-1.943927	3.042797
O	-1.251676	-0.030476	-2.421567
H	-1.866084	-0.083971	-1.670207
H	-0.602649	-0.735252	-2.245103

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	0.976660
O1	H2	0.973117
H4	O15	0.972212
H5	O13	0.958417
H6	O17	1.008127
O7	H11	1.004713
O7	H8	0.958839
O9	H12	0.973281
O9	H10	0.980162
O13	H14	0.996639
O15	H16	0.972093
O17	H18	0.958601
O19	H21	0.958412
O19	H20	0.998730
O22	H23	0.977788
O22	H24	0.958055
O25	H26	0.972060
O25	H27	0.974210

Total SCF energy

	Value	Units
Total Energy	-686.55611281	Eh
Nuclear Repulsion	618.23986308	Eh
Electronic Energy	-1304.79597589	Eh
One Electron Energy	-2179.20101800	Eh
Two Electron Energy	874.40504211	Eh
Potential Energy	-1368.93952117	Eh
Kinetic Energy	682.38340836	Eh
Virial Ratio	2.00611490

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75899	-0.07968	0.67931
y	0.28639	0.00097	0.28737
z	-0.12202	0.05924	-0.06278
μ [Debye]			1.88158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55611281	Eh
Dispersion correction	-0.01073545	Eh
Final Single Point Energy	-686.48344721	Eh
Nuclear Repulsion	618.23986308	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF5_orca
O	2.217995	0.467877	-0.708311
H	1.686773	1.120546	-1.196965
H	1.833992	-0.392222	-0.966450
H	-0.598583	2.280216	-0.072341
H	-3.319186	0.071609	0.465169
H	0.170027	-2.004682	-0.536300
O	1.517594	0.928749	1.745123
H	2.163551	1.509413	2.151253
O	-0.744500	-2.247456	0.715107
H	-0.274087	-2.023283	1.545273
H	1.847227	0.732377	0.816560
H	-1.455622	-1.588240	0.631342
O	-2.415280	-0.059330	0.174700
H	-1.897510	0.735131	0.481353
O	-0.939940	2.025227	0.801531
H	-0.153396	1.721334	1.285227
O	0.693883	-1.762820	-1.362979
H	0.981783	-2.586385	-1.760182
O	0.167979	2.078055	-1.799718
H	-0.395749	1.320287	-2.124465
H	0.175471	2.738074	-2.494608
O	0.689861	-1.409298	2.890008
H	1.017675	-0.545896	2.568848
H	1.470051	-1.943927	3.042797
O	-1.251676	-0.030476	-2.421567
H	-1.866084	-0.083971	-1.670207
H	-0.602649	-0.735252	-2.245103

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	0.976660
O1	H2	0.973117
H4	O15	0.972212
H5	O13	0.958417
H6	O17	1.008127
O7	H11	1.004713
O7	H8	0.958839
O9	H12	0.973281
O9	H10	0.980162
O13	H14	0.996639
O15	H16	0.972093
O17	H18	0.958601
O19	H21	0.958412
O19	H20	0.998730
O22	H23	0.977788
O22	H24	0.958055
O25	H26	0.972060
O25	H27	0.974210

Total SCF energy

	Value	Units
Total Energy	-686.55611329	Eh
Nuclear Repulsion	618.23986308	Eh
Electronic Energy	-1304.79597637	Eh
One Electron Energy	-2179.20094308	Eh
Two Electron Energy	874.40496671	Eh
Potential Energy	-1368.93939841	Eh
Kinetic Energy	682.38328513	Eh
Virial Ratio	2.00611508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75899	-0.07973	0.67926
y	0.28639	0.00102	0.28742
z	-0.12202	0.05920	-0.06281
μ [Debye]			1.88153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55611329	Eh
Dispersion correction	-0.01073545	Eh
Final Single Point Energy	-686.48344769	Eh
Nuclear Repulsion	618.23986308	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