/9H2O/9Agua-solo/water CONF23

Title:	/9H2O/9Agua-solo/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497212
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 CONF23_orca
O	-0.488903	-2.344468	0.375089
H	-1.268526	-1.952202	-0.058964
H	-0.343679	-1.770961	1.154370
H	-3.416509	-0.754181	-0.891289
H	-0.382709	1.848637	-1.655880
H	0.599119	-0.748541	-2.027633
O	2.170807	0.931770	-0.170999
H	2.986587	1.196297	-0.610864
O	-1.813868	1.283399	0.945235
H	-1.234762	0.742548	1.510544
H	1.868330	0.108900	-0.643412
H	-1.206648	1.751785	0.334224
O	-0.090159	2.428406	-0.932264
H	0.737441	2.013260	-0.619206
O	-2.460816	-0.672643	-0.792771
H	-2.320338	0.047890	-0.126358
O	1.238272	-1.212645	-1.459357
H	0.683560	-1.663186	-0.784736
O	-0.803258	0.310020	-2.704748
H	-1.494064	-0.067415	-2.115709
H	-1.163750	0.261198	-3.596368
O	2.456545	-0.030299	2.358880
H	2.440950	0.363550	1.456628
H	2.847261	-0.911268	2.229610
O	-0.194038	-0.519295	2.425168
H	-0.467129	-0.773274	3.314178
H	0.776167	-0.337076	2.478338

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	0.978406
O1	H2	0.974724
H4	O15	0.964211
H5	O13	0.972285
H6	O17	0.973060
O7	H8	0.963822
O7	H11	0.995882
O9	H12	0.980528
O9	H10	0.973374
O13	H14	0.977381
O15	H16	0.991468
O17	H18	0.982754
O19	H21	0.962977
O19	H20	0.983177
O22	H23	0.984591
O22	H24	0.972356
O25	H27	0.988599
O25	H26	0.964066

Solvation input


CPCM Dielectric	-0.06961719Eh
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	-686.59775151	Eh
Nuclear Repulsion	614.40725899	Eh
Electronic Energy	-1301.00501050	Eh
One Electron Energy	-2171.14945304	Eh
Two Electron Energy	870.14444253	Eh
Potential Energy	-1368.80700486	Eh
Kinetic Energy	682.20925335	Eh
Virial Ratio	2.00643277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32284	0.05752	-0.26532
y	-0.82614	-0.01658	-0.84272
z	-0.61677	0.04166	-0.57511
μ [Debye]			2.67954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59775151	Eh
Dispersion correction	-0.01079545	Eh
Final Single Point Energy	-686.52500301	Eh
CPCM Dielectric	-0.06961719	Eh
Nuclear Repulsion	614.40725899	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF23_orca
O	-0.488732	-2.343488	0.369920
H	-1.272378	-1.950449	-0.051461
H	-0.351746	-1.781616	1.158984
H	-3.418686	-0.754100	-0.896832
H	-0.379999	1.850699	-1.658303
H	0.598443	-0.752797	-2.030597
O	2.171857	0.931186	-0.167982
H	2.986299	1.202028	-0.604667
O	-1.809278	1.272369	0.945790
H	-1.226818	0.741197	1.517828
H	1.872044	0.115560	-0.651532
H	-1.202806	1.746894	0.339433
O	-0.092166	2.419642	-0.924412
H	0.744686	2.009668	-0.634790
O	-2.465377	-0.671819	-0.791841
H	-2.326951	0.054817	-0.133227
O	1.240314	-1.207090	-1.456421
H	0.682148	-1.663663	-0.789087
O	-0.805544	0.308588	-2.704476
H	-1.501467	-0.059916	-2.116845
H	-1.162106	0.260183	-3.596813
O	2.454239	-0.024129	2.358709
H	2.442871	0.353674	1.451026
H	2.839931	-0.900119	2.244631
O	-0.189976	-0.520126	2.424529
H	-0.460644	-0.776492	3.311791
H	0.777720	-0.330510	2.478405

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	0.978308
O1	H2	0.972699
H4	O15	0.962596
H5	O13	0.972183
H6	O17	0.973683
O7	H8	0.962998
O7	H11	0.994462
O9	H12	0.980128
O9	H10	0.973977
O13	H14	0.975849
O15	H16	0.990421
O17	H18	0.982519
O19	H21	0.962156
O19	H20	0.982555
O22	H23	0.983236
O22	H24	0.963914
O25	H27	0.987569
O25	H26	0.962402

Solvation input


CPCM Dielectric	-0.06891789Eh
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	-686.59799425	Eh
Nuclear Repulsion	614.89139466	Eh
Electronic Energy	-1301.48938891	Eh
One Electron Energy	-2172.15659895	Eh
Two Electron Energy	870.66721004	Eh
Potential Energy	-1368.84647811	Eh
Kinetic Energy	682.24848386	Eh
Virial Ratio	2.00637526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32473	0.06466	-0.26007
y	-0.80340	-0.01778	-0.82118
z	-0.64066	0.04093	-0.59973
μ [Debye]			2.66785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59799425	Eh
Dispersion correction	-0.01079516	Eh
Final Single Point Energy	-686.52522786	Eh
CPCM Dielectric	-0.06891789	Eh
Nuclear Repulsion	614.89139466	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF23_orca
O	-0.492555	-2.346880	0.366125
H	-1.274008	-1.946653	-0.051088
H	-0.348774	-1.784450	1.153279
H	-3.424396	-0.746603	-0.899153
H	-0.379047	1.848280	-1.655279
H	0.597899	-0.751746	-2.030568
O	2.175263	0.930512	-0.169601
H	2.989459	1.199727	-0.606969
O	-1.803892	1.268443	0.944598
H	-1.224419	0.735822	1.519135
H	1.874476	0.114097	-0.650552
H	-1.193803	1.739286	0.338768
O	-0.089176	2.418669	-0.923577
H	0.742746	2.001990	-0.631796
O	-2.471652	-0.666567	-0.793094
H	-2.328611	0.050064	-0.124787
O	1.240917	-1.205182	-1.456626
H	0.680866	-1.658452	-0.788345
O	-0.808364	0.309161	-2.706389
H	-1.503336	-0.061670	-2.119828
H	-1.162462	0.259302	-3.599275
O	2.450574	-0.015391	2.360227
H	2.440134	0.357534	1.450736
H	2.836825	-0.889023	2.252969
O	-0.189131	-0.521158	2.424366
H	-0.457679	-0.779520	3.311100
H	0.778018	-0.329409	2.477496

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	0.978065
O1	H2	0.972068
H4	O15	0.961964
H5	O13	0.971986
H6	O17	0.973902
O7	H8	0.962644
O7	H11	0.994143
O9	H12	0.980271
O9	H10	0.974457
O13	H14	0.975116
O15	H16	0.990280
O17	H18	0.982706
O19	H21	0.961830
O19	H20	0.982118
O22	H23	0.983034
O22	H24	0.961211
O25	H27	0.987405
O25	H26	0.961856

Solvation input


CPCM Dielectric	-0.06908750Eh
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	-686.59799467	Eh
Nuclear Repulsion	614.91333001	Eh
Electronic Energy	-1301.51132468	Eh
One Electron Energy	-2172.17492237	Eh
Two Electron Energy	870.66359769	Eh
Potential Energy	-1368.87188183	Eh
Kinetic Energy	682.27388716	Eh
Virial Ratio	2.00633779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31636	0.07055	-0.24581
y	-0.81957	-0.01902	-0.83859
z	-0.62112	0.03917	-0.58195
μ [Debye]			2.66868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59799467	Eh
Dispersion correction	-0.0108003	Eh
Final Single Point Energy	-686.52526668	Eh
CPCM Dielectric	-0.0690875	Eh
Nuclear Repulsion	614.91333001	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF23_orca
O	-0.494041	-2.348392	0.362229
H	-1.275933	-1.947203	-0.053091
H	-0.350570	-1.787003	1.149875
H	-3.429438	-0.742250	-0.899873
H	-0.376517	1.845167	-1.653578
H	0.597973	-0.749619	-2.030601
O	2.179066	0.928765	-0.170719
H	2.993276	1.197732	-0.608233
O	-1.799195	1.262862	0.947817
H	-1.217667	0.727909	1.518370
H	1.877362	0.112143	-0.650991
H	-1.191203	1.734278	0.339852
O	-0.088306	2.414005	-0.919928
H	0.745633	1.998422	-0.631644
O	-2.476912	-0.663787	-0.791130
H	-2.331561	0.057486	-0.127986
O	1.241624	-1.203735	-1.457925
H	0.680399	-1.657501	-0.790842
O	-0.811239	0.307396	-2.707777
H	-1.507223	-0.060759	-2.120920
H	-1.164546	0.257901	-3.600958
O	2.447192	-0.006029	2.362759
H	2.437771	0.364693	1.452274
H	2.835639	-0.879405	2.260344
O	-0.188336	-0.523518	2.424940
H	-0.455551	-0.781839	3.312081
H	0.778171	-0.327534	2.477635

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	0.977818
O1	H2	0.972007
H4	O15	0.961919
H5	O13	0.972052
H6	O17	0.973892
O7	H8	0.962652
O7	H11	0.994263
O9	H12	0.980566
O9	H10	0.974618
O13	H14	0.975331
O15	H16	0.990516
O17	H18	0.982790
O19	H21	0.961794
O19	H20	0.982005
O22	H23	0.983111
O22	H24	0.961335
O25	H27	0.987584
O25	H26	0.961849

Solvation input


CPCM Dielectric	-0.06903341Eh
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	-686.59803081	Eh
Nuclear Repulsion	614.92675691	Eh
Electronic Energy	-1301.52478772	Eh
One Electron Energy	-2172.20149290	Eh
Two Electron Energy	870.67670518	Eh
Potential Energy	-1368.86611551	Eh
Kinetic Energy	682.26808470	Eh
Virial Ratio	2.00634640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31105	0.07740	-0.23365
y	-0.80948	-0.01947	-0.82895
z	-0.63161	0.03862	-0.59299
μ [Debye]			2.65783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59803081	Eh
Dispersion correction	-0.01080066	Eh
Final Single Point Energy	-686.52529186	Eh
CPCM Dielectric	-0.06903341	Eh
Nuclear Repulsion	614.92675691	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF23_orca
O	-0.498013	-2.350092	0.353521
H	-1.281206	-1.947076	-0.057927
H	-0.354064	-1.792537	1.143372
H	-3.440483	-0.730299	-0.900663
H	-0.373366	1.839499	-1.649850
H	0.597466	-0.746774	-2.032238
O	2.186438	0.924863	-0.173156
H	3.000802	1.195187	-0.609909
O	-1.790562	1.252627	0.951015
H	-1.211230	0.713797	1.521125
H	1.883507	0.109399	-0.655508
H	-1.180430	1.723696	0.344179
O	-0.084866	2.405520	-0.913986
H	0.752229	1.990812	-0.631495
O	-2.487519	-0.657192	-0.791422
H	-2.334383	0.059828	-0.124458
O	1.241905	-1.201436	-1.460887
H	0.679281	-1.658101	-0.796990
O	-0.816120	0.305061	-2.710105
H	-1.514452	-0.058221	-2.123321
H	-1.167414	0.255316	-3.604161
O	2.439921	0.014579	2.367904
H	2.435487	0.376833	1.453574
H	2.835323	-0.858747	2.279292
O	-0.187402	-0.528141	2.424520
H	-0.452530	-0.786676	3.312493
H	0.777539	-0.321557	2.477305

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	0.977473
O1	H2	0.972164
H4	O15	0.961987
H5	O13	0.972167
H6	O17	0.973890
O7	H8	0.962817
O7	H11	0.994692
O9	H12	0.981029
O9	H10	0.975187
O13	H14	0.975967
O15	H16	0.991166
O17	H18	0.982776
O19	H21	0.961883
O19	H20	0.981813
O22	H23	0.983487
O22	H24	0.962753
O25	H27	0.988218
O25	H26	0.962096

Solvation input


CPCM Dielectric	-0.06885557Eh
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	-686.59810014	Eh
Nuclear Repulsion	614.96110226	Eh
Electronic Energy	-1301.55920240	Eh
One Electron Energy	-2172.29384209	Eh
Two Electron Energy	870.73463969	Eh
Potential Energy	-1368.85848359	Eh
Kinetic Energy	682.26038345	Eh
Virial Ratio	2.00635786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29589	0.08870	-0.20719
y	-0.80506	-0.01970	-0.82476
z	-0.62426	0.03886	-0.58540
μ [Debye]			2.62415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59810014	Eh
Dispersion correction	-0.01079946	Eh
Final Single Point Energy	-686.52532139	Eh
CPCM Dielectric	-0.06885557	Eh
Nuclear Repulsion	614.96110226	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF23_orca
O	-0.500836	-2.350107	0.349839
H	-1.283375	-1.947263	-0.063017
H	-0.354620	-1.792483	1.139125
H	-3.444080	-0.725516	-0.899054
H	-0.371512	1.836230	-1.647239
H	0.596494	-0.746069	-2.034758
O	2.189888	0.922573	-0.174630
H	3.004535	1.191405	-0.611885
O	-1.787949	1.248964	0.953059
H	-1.208244	0.708422	1.521642
H	1.885652	0.106324	-0.655487
H	-1.178906	1.721048	0.345804
O	-0.080842	2.402035	-0.912236
H	0.754673	1.986268	-0.626778
O	-2.490554	-0.655011	-0.791645
H	-2.335534	0.061834	-0.124514
O	1.240360	-1.201721	-1.463515
H	0.678825	-1.657398	-0.798291
O	-0.818227	0.305019	-2.709377
H	-1.515208	-0.062103	-2.123383
H	-1.169559	0.255199	-3.603525
O	2.437893	0.023729	2.371686
H	2.432929	0.387123	1.457777
H	2.836877	-0.847739	2.281071
O	-0.186677	-0.530497	2.422907
H	-0.454313	-0.787094	3.310863
H	0.778164	-0.323007	2.477920

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	0.977392
O1	H2	0.972163
H4	O15	0.962143
H5	O13	0.972036
H6	O17	0.973910
O7	H8	0.962867
O7	H11	0.995010
O9	H12	0.981099
O9	H10	0.975464
O13	H14	0.975927
O15	H16	0.991444
O17	H18	0.982591
O19	H21	0.961986
O19	H20	0.981810
O22	H23	0.983519
O22	H24	0.962733
O25	H27	0.988431
O25	H26	0.962256

Solvation input


CPCM Dielectric	-0.06882258Eh
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	-686.59815452	Eh
Nuclear Repulsion	615.00933290	Eh
Electronic Energy	-1301.60748742	Eh
One Electron Energy	-2172.39071097	Eh
Two Electron Energy	870.78322355	Eh
Potential Energy	-1368.85879399	Eh
Kinetic Energy	682.26063947	Eh
Virial Ratio	2.00635756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29409	0.09081	-0.20327
y	-0.80305	-0.02041	-0.82346
z	-0.62086	0.04092	-0.57994
μ [Debye]			2.61167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59815452	Eh
Dispersion correction	-0.01080204	Eh
Final Single Point Energy	-686.52533122	Eh
CPCM Dielectric	-0.06882258	Eh
Nuclear Repulsion	615.0093329	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF23_orca
O	-0.500836	-2.350107	0.349839
H	-1.283375	-1.947263	-0.063017
H	-0.354620	-1.792483	1.139125
H	-3.444080	-0.725516	-0.899054
H	-0.371512	1.836230	-1.647239
H	0.596494	-0.746069	-2.034758
O	2.189888	0.922573	-0.174630
H	3.004535	1.191405	-0.611885
O	-1.787949	1.248964	0.953059
H	-1.208244	0.708422	1.521642
H	1.885652	0.106324	-0.655487
H	-1.178906	1.721048	0.345804
O	-0.080842	2.402035	-0.912236
H	0.754673	1.986268	-0.626778
O	-2.490554	-0.655011	-0.791645
H	-2.335534	0.061834	-0.124514
O	1.240360	-1.201721	-1.463515
H	0.678825	-1.657398	-0.798291
O	-0.818227	0.305019	-2.709377
H	-1.515208	-0.062103	-2.123383
H	-1.169559	0.255199	-3.603525
O	2.437893	0.023729	2.371686
H	2.432929	0.387123	1.457777
H	2.836877	-0.847739	2.281071
O	-0.186677	-0.530497	2.422907
H	-0.454313	-0.787094	3.310863
H	0.778164	-0.323007	2.477920

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	0.977392
O1	H2	0.972163
H4	O15	0.962143
H5	O13	0.972036
H6	O17	0.973910
O7	H8	0.962867
O7	H11	0.995010
O9	H12	0.981099
O9	H10	0.975464
O13	H14	0.975927
O15	H16	0.991444
O17	H18	0.982591
O19	H21	0.961986
O19	H20	0.981810
O22	H23	0.983519
O22	H24	0.962733
O25	H27	0.988431
O25	H26	0.962256

Solvation input


CPCM Dielectric	-0.06883803Eh
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	-686.59813494	Eh
Nuclear Repulsion	615.00933290	Eh
Electronic Energy	-1301.60746783	Eh
One Electron Energy	-2172.38991003	Eh
Two Electron Energy	870.78244219	Eh
Potential Energy	-1368.85770803	Eh
Kinetic Energy	682.25957309	Eh
Virial Ratio	2.00635911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29409	0.09169	-0.20239
y	-0.80305	-0.02084	-0.82389
z	-0.62086	0.04147	-0.57939
μ [Debye]			2.61132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59813494	Eh
Dispersion correction	-0.01080204	Eh
Final Single Point Energy	-686.52531163	Eh
CPCM Dielectric	-0.06883803	Eh
Nuclear Repulsion	615.0093329	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