/9H2O/9Agua-solo/basicity/water CONF99

Title:	/9H2O/9Agua-solo/basicity/water CONF99_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497511
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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]

28
/9H2O/9Agua-solo/basicity/water CONF99_orca
O	-2.106233	-1.582818	-1.171197
H	-2.403815	-0.653286	-1.320947
H	-2.799266	-1.973645	-0.625548
H	2.318364	0.276118	0.123191
H	-0.581792	0.803340	2.749448
H	1.479589	-4.086652	1.054253
O	-0.937056	2.335850	-0.206190
H	-1.036529	3.265218	0.025003
O	1.948000	-0.228699	-0.686548
H	1.156641	-0.788896	-0.303960
H	-0.688697	1.871061	0.624835
H	1.531417	0.488307	-1.302033
O	-0.082920	0.856268	1.926230
H	-0.147591	-0.029898	1.509637
O	2.640736	1.048052	1.430371
H	1.734156	1.071719	1.800997
O	0.634916	-3.833575	1.441318
H	0.817902	-3.696060	2.378979
O	0.021016	-1.419286	0.387496
H	-0.779683	-1.510257	-0.200363
H	0.229258	-2.311043	0.757909
O	-2.911944	0.978730	-1.550957
H	-3.731675	1.041050	-1.043041
H	-2.259079	1.508019	-1.042592
O	0.862256	1.583953	-2.083005
H	0.217905	1.950049	-1.432588
H	0.318714	1.171457	-2.763788
H	2.817854	1.959280	1.167849

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.987426
O1	H3	0.964766
H4	O9	1.023566
H5	O13	0.964035
H6	O17	0.962985
O7	H11	0.984029
O7	H8	0.962845
O9	H10	1.042326
O9	H12	1.032696
O13	H14	0.981337
O15	H28	0.964689
O15	H16	0.979699
O17	H18	0.965196
O19	H20	0.997483
O19	H21	0.987826
O22	H24	0.982250
O22	H23	0.966344
O25	H26	0.986031
O25	H27	0.963876

Solvation input


CPCM Dielectric	-0.14784640Eh
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	-687.04274230	Eh
Nuclear Repulsion	609.84780476	Eh
Electronic Energy	-1296.89054706	Eh
One Electron Energy	-2147.62081697	Eh
Two Electron Energy	850.73026991	Eh
Potential Energy	-1369.62338123	Eh
Kinetic Energy	682.58063893	Eh
Virial Ratio	2.00653711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61432	0.85342	-0.76090
y	0.75110	0.02435	0.77545
z	2.67948	0.13276	2.81224
μ [Debye]			7.66300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0427423	Eh
Dispersion correction	-0.01047396	Eh
Final Single Point Energy	-686.974779	Eh
CPCM Dielectric	-0.1478464	Eh
Nuclear Repulsion	609.84780476	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF99_orca
O	-2.105801	-1.583883	-1.170405
H	-2.404723	-0.655764	-1.321040
H	-2.797405	-1.975321	-0.626916
H	2.318654	0.276775	0.122875
H	-0.582310	0.802365	2.744699
H	1.477161	-4.082602	1.054233
O	-0.939003	2.333128	-0.205125
H	-1.039404	3.262880	0.024112
O	1.948339	-0.229712	-0.684886
H	1.157433	-0.789176	-0.301108
H	-0.683305	1.871166	0.624367
H	1.530534	0.486447	-1.300872
O	-0.082873	0.855717	1.923138
H	-0.146948	-0.030040	1.505900
O	2.639450	1.048824	1.430057
H	1.733146	1.073281	1.800179
O	0.630422	-3.831027	1.436822
H	0.817913	-3.689496	2.370624
O	0.019793	-1.416937	0.387877
H	-0.779697	-1.508382	-0.200209
H	0.225997	-2.307436	0.761204
O	-2.910056	0.974791	-1.545743
H	-3.725568	1.043212	-1.038855
H	-2.258556	1.505654	-1.042850
O	0.862594	1.582575	-2.080986
H	0.218323	1.948102	-1.430311
H	0.318522	1.169816	-2.761437
H	2.819817	1.959395	1.169417

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.986636
O1	H3	0.962767
H4	O9	1.022810
H5	O13	0.962936
H6	O17	0.962617
O7	H11	0.983284
O7	H8	0.962844
O9	H10	1.042026
O9	H12	1.032901
O13	H14	0.981203
O15	H28	0.964160
O15	H16	0.979273
O17	H18	0.962897
O19	H20	0.996690
O19	H21	0.987361
O22	H24	0.979372
O22	H23	0.962640
O25	H26	0.985938
O25	H27	0.964053

Solvation input


CPCM Dielectric	-0.14775102Eh
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	-687.04285662	Eh
Nuclear Repulsion	610.33802041	Eh
Electronic Energy	-1297.38087703	Eh
One Electron Energy	-2148.57464013	Eh
Two Electron Energy	851.19376309	Eh
Potential Energy	-1369.66567712	Eh
Kinetic Energy	682.62282050	Eh
Virial Ratio	2.00647508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59912	0.85199	-0.74714
y	0.76397	0.02188	0.78585
z	2.67116	0.13152	2.80268
μ [Debye]			7.63843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04285662	Eh
Dispersion correction	-0.0104889	Eh
Final Single Point Energy	-686.97484523	Eh
CPCM Dielectric	-0.14775102	Eh
Nuclear Repulsion	610.33802041	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF99_orca
O	-2.105679	-1.585308	-1.171041
H	-2.404806	-0.657326	-1.320775
H	-2.796349	-1.977784	-0.628181
H	2.319637	0.273968	0.124912
H	-0.582114	0.802669	2.740564
H	1.473519	-4.077940	1.052835
O	-0.937784	2.332405	-0.204535
H	-1.039498	3.261608	0.025964
O	1.948776	-0.230955	-0.683107
H	1.154790	-0.787024	-0.301122
H	-0.686009	1.867868	0.624505
H	1.534093	0.487451	-1.298976
O	-0.081856	0.855881	1.919900
H	-0.146025	-0.029796	1.501976
O	2.639837	1.050912	1.429951
H	1.733380	1.074205	1.799320
O	0.625193	-3.827205	1.432634
H	0.816585	-3.683242	2.364783
O	0.017999	-1.413871	0.388848
H	-0.781798	-1.505742	-0.198208
H	0.226047	-2.304699	0.760013
O	-2.908327	0.972908	-1.543009
H	-3.721977	1.041348	-1.035210
H	-2.256556	1.500265	-1.038942
O	0.863188	1.580358	-2.079514
H	0.219032	1.946397	-1.429068
H	0.318567	1.165971	-2.758640
H	2.820585	1.961026	1.168883

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.986432
O1	H3	0.962164
H4	O9	1.022438
H5	O13	0.962590
H6	O17	0.962690
O7	H11	0.983104
O7	H8	0.962753
O9	H10	1.041892
O9	H12	1.033133
O13	H14	0.981428
O15	H28	0.963916
O15	H16	0.979102
O17	H18	0.962423
O19	H20	0.996369
O19	H21	0.987229
O22	H24	0.978261
O22	H23	0.961546
O25	H26	0.985901
O25	H27	0.964127

Solvation input


CPCM Dielectric	-0.14790360Eh
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	-687.04296971	Eh
Nuclear Repulsion	610.70182774	Eh
Electronic Energy	-1297.74479745	Eh
One Electron Energy	-2149.27287560	Eh
Two Electron Energy	851.52807815	Eh
Potential Energy	-1369.67323753	Eh
Kinetic Energy	682.63026782	Eh
Virial Ratio	2.00646426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59521	0.85075	-0.74447
y	0.75972	0.01846	0.77818
z	2.67276	0.13142	2.80419
μ [Debye]			7.63524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04296971	Eh
Dispersion correction	-0.01050291	Eh
Final Single Point Energy	-686.97488512	Eh
CPCM Dielectric	-0.1479036	Eh
Nuclear Repulsion	610.70182774	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF99_orca
O	-2.106108	-1.590032	-1.172139
H	-2.404402	-0.661651	-1.320758
H	-2.795125	-1.982509	-0.627446
H	2.320808	0.278381	0.123419
H	-0.582893	0.801864	2.735024
H	1.467919	-4.068463	1.047876
O	-0.938053	2.330689	-0.202351
H	-1.040079	3.260342	0.025805
O	1.951004	-0.232559	-0.680785
H	1.160639	-0.790812	-0.294388
H	-0.680516	1.867886	0.626160
H	1.529247	0.481125	-1.297885
O	-0.080801	0.855328	1.915615
H	-0.145591	-0.029804	1.495336
O	2.640390	1.053112	1.430999
H	1.733218	1.076978	1.798445
O	0.617455	-3.820188	1.425237
H	0.812707	-3.676039	2.356754
O	0.015402	-1.408454	0.388848
H	-0.780756	-1.501116	-0.202777
H	0.219610	-2.299080	0.763285
O	-2.907032	0.966310	-1.537346
H	-3.718703	1.038256	-1.027100
H	-2.254156	1.496719	-1.038599
O	0.864342	1.577297	-2.075536
H	0.218908	1.942979	-1.426052
H	0.320377	1.164903	-2.756455
H	2.824646	1.962884	1.171580

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.986386
O1	H3	0.962015
H4	O9	1.022037
H5	O13	0.962489
H6	O17	0.962980
O7	H11	0.983332
O7	H8	0.962663
O9	H10	1.041934
O9	H12	1.033458
O13	H14	0.981983
O15	H28	0.963812
O15	H16	0.979054
O17	H18	0.962614
O19	H20	0.996230
O19	H21	0.987481
O22	H24	0.977921
O22	H23	0.961424
O25	H26	0.985971
O25	H27	0.964167

Solvation input


CPCM Dielectric	-0.14795475Eh
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	-687.04301704	Eh
Nuclear Repulsion	611.18212721	Eh
Electronic Energy	-1298.22514425	Eh
One Electron Energy	-2150.22053618	Eh
Two Electron Energy	851.99539193	Eh
Potential Energy	-1369.67785924	Eh
Kinetic Energy	682.63484220	Eh
Virial Ratio	2.00645759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58299	0.84854	-0.73445
y	0.76904	0.01149	0.78053
z	2.66655	0.13127	2.79782
μ [Debye]			7.61542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04301704	Eh
Dispersion correction	-0.01052053	Eh
Final Single Point Energy	-686.97480997	Eh
CPCM Dielectric	-0.14795475	Eh
Nuclear Repulsion	611.18212721	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF99_orca
O	-2.105627	-1.590844	-1.172518
H	-2.405507	-0.662726	-1.320733
H	-2.794876	-1.984997	-0.628759
H	2.321826	0.275606	0.124879
H	-0.583428	0.801676	2.734972
H	1.466452	-4.067830	1.046259
O	-0.937916	2.330439	-0.202144
H	-1.039892	3.260312	0.025292
O	1.951454	-0.232498	-0.680974
H	1.157989	-0.788309	-0.297079
H	-0.678198	1.868668	0.626608
H	1.533401	0.484021	-1.297470
O	-0.080905	0.855268	1.915637
H	-0.144861	-0.030109	1.495340
O	2.640590	1.053367	1.431469
H	1.733251	1.077985	1.798735
O	0.616644	-3.819248	1.425008
H	0.811524	-3.674453	2.356851
O	0.015228	-1.407725	0.388770
H	-0.782483	-1.500842	-0.201007
H	0.220658	-2.298691	0.762465
O	-2.907241	0.965170	-1.536613
H	-3.719466	1.037666	-1.026224
H	-2.253821	1.496815	-1.038718
O	0.864009	1.576960	-2.075687
H	0.219297	1.942761	-1.425409
H	0.319490	1.162973	-2.755162
H	2.824864	1.962927	1.170974

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.986559
O1	H3	0.962338
H4	O9	1.022127
H5	O13	0.962658
H6	O17	0.963025
O7	H11	0.983624
O7	H8	0.962699
O9	H10	1.042059
O9	H12	1.033555
O13	H14	0.982157
O15	H28	0.963906
O15	H16	0.979160
O17	H18	0.962951
O19	H20	0.996419
O19	H21	0.987760
O22	H24	0.978521
O22	H23	0.962009
O25	H26	0.986066
O25	H27	0.964143

Solvation input


CPCM Dielectric	-0.14791299Eh
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	-687.04311124	Eh
Nuclear Repulsion	611.18259518	Eh
Electronic Energy	-1298.22570642	Eh
One Electron Energy	-2150.22703571	Eh
Two Electron Energy	852.00132929	Eh
Potential Energy	-1369.67033508	Eh
Kinetic Energy	682.62722384	Eh
Virial Ratio	2.00646896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58206	0.84820	-0.73385
y	0.77061	0.00957	0.78019
z	2.66551	0.13132	2.79682
μ [Debye]			7.61244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04311124	Eh
Dispersion correction	-0.0105209	Eh
Final Single Point Energy	-686.97488861	Eh
CPCM Dielectric	-0.14791299	Eh
Nuclear Repulsion	611.18259518	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF99_orca
O	-2.105198	-1.592553	-1.174524
H	-2.409091	-0.664778	-1.319666
H	-2.792381	-1.990825	-0.630508
H	2.323707	0.274876	0.125618
H	-0.585379	0.801944	2.732616
H	1.461515	-4.063311	1.041596
O	-0.935402	2.329834	-0.202628
H	-1.039291	3.259057	0.026689
O	1.952960	-0.232519	-0.680522
H	1.157219	-0.786161	-0.297456
H	-0.680291	1.865677	0.626766
H	1.536552	0.485068	-1.297426
O	-0.079846	0.855881	1.914922
H	-0.144075	-0.029070	1.492581
O	2.642149	1.053531	1.432804
H	1.733970	1.079020	1.798107
O	0.612975	-3.816550	1.424528
H	0.808901	-3.666902	2.355760
O	0.013944	-1.405257	0.388216
H	-0.783202	-1.499640	-0.202968
H	0.219315	-2.296973	0.761971
O	-2.908051	0.963471	-1.533828
H	-3.719352	1.036080	-1.021030
H	-2.251460	1.492498	-1.035923
O	0.864679	1.575695	-2.075469
H	0.220894	1.942801	-1.424801
H	0.319425	1.160321	-2.753462
H	2.827276	1.963130	1.172798

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.987007
O1	H3	0.962702
H4	O9	1.022137
H5	O13	0.962858
H6	O17	0.963093
O7	H11	0.984082
O7	H8	0.962722
O9	H12	1.033875
O9	H10	1.042335
O13	H14	0.982668
O15	H28	0.963974
O15	H16	0.979227
O17	H18	0.963314
O19	H21	0.988447
O19	H20	0.996919
O22	H24	0.979230
O22	H23	0.962519
O25	H27	0.964112
O25	H26	0.986202

Solvation input


CPCM Dielectric	-0.14805935Eh
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	-687.04316704	Eh
Nuclear Repulsion	611.26039025	Eh
Electronic Energy	-1298.30355729	Eh
One Electron Energy	-2150.37644146	Eh
Two Electron Energy	852.07288417	Eh
Potential Energy	-1369.66071000	Eh
Kinetic Energy	682.61754296	Eh
Virial Ratio	2.00648331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58713	0.84790	-0.73923
y	0.76896	0.00748	0.77645
z	2.66409	0.13125	2.79534
μ [Debye]			7.60980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04316704	Eh
Dispersion correction	-0.01052594	Eh
Final Single Point Energy	-686.97489725	Eh
CPCM Dielectric	-0.14805935	Eh
Nuclear Repulsion	611.26039025	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF99_orca
O	-2.105198	-1.592553	-1.174524
H	-2.409091	-0.664778	-1.319666
H	-2.792381	-1.990825	-0.630508
H	2.323707	0.274876	0.125618
H	-0.585379	0.801944	2.732616
H	1.461515	-4.063311	1.041596
O	-0.935402	2.329834	-0.202628
H	-1.039291	3.259057	0.026689
O	1.952960	-0.232519	-0.680522
H	1.157219	-0.786161	-0.297456
H	-0.680291	1.865677	0.626766
H	1.536552	0.485068	-1.297426
O	-0.079846	0.855881	1.914922
H	-0.144075	-0.029070	1.492581
O	2.642149	1.053531	1.432804
H	1.733970	1.079020	1.798107
O	0.612975	-3.816550	1.424528
H	0.808901	-3.666902	2.355760
O	0.013944	-1.405257	0.388216
H	-0.783202	-1.499640	-0.202968
H	0.219315	-2.296973	0.761971
O	-2.908051	0.963471	-1.533828
H	-3.719352	1.036080	-1.021030
H	-2.251460	1.492498	-1.035923
O	0.864679	1.575695	-2.075469
H	0.220894	1.942801	-1.424801
H	0.319425	1.160321	-2.753462
H	2.827276	1.963130	1.172798

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.987007
O1	H3	0.962702
H4	O9	1.022137
H5	O13	0.962858
H6	O17	0.963093
O7	H11	0.984082
O7	H8	0.962722
O9	H12	1.033875
O9	H10	1.042335
O13	H14	0.982668
O15	H28	0.963974
O15	H16	0.979227
O17	H18	0.963314
O19	H21	0.988447
O19	H20	0.996919
O22	H24	0.979230
O22	H23	0.962519
O25	H27	0.964112
O25	H26	0.986202

Solvation input


CPCM Dielectric	-0.14805897Eh
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	-687.04319902	Eh
Nuclear Repulsion	611.26039025	Eh
Electronic Energy	-1298.30358927	Eh
One Electron Energy	-2150.37850190	Eh
Two Electron Energy	852.07491262	Eh
Potential Energy	-1369.66290988	Eh
Kinetic Energy	682.61971086	Eh
Virial Ratio	2.00648016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58713	0.84801	-0.73912
y	0.76896	0.00733	0.77630
z	2.66409	0.13122	2.79530
μ [Debye]			7.60956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04319902	Eh
Dispersion correction	-0.01052594	Eh
Final Single Point Energy	-686.97492923	Eh
CPCM Dielectric	-0.14805897	Eh
Nuclear Repulsion	611.26039025	Eh

Report data

This HTML file

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