/6H2O/6Agua-solo/acidity/water CONF40

Title:	/6H2O/6Agua-solo/acidity/water CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498902
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.760972	-0.070376	-1.362852
H	1.470858	0.429684	1.476315
H	0.804106	-0.135152	-2.319832
H	-0.318998	0.878032	-0.833231
H	0.243927	-1.276629	-0.545457
H	1.922643	0.566735	-0.595054
O	-2.907267	-0.564797	-0.323528
H	-2.284302	0.200461	-0.331858
O	0.796654	0.057122	2.069352
H	0.428810	-0.670728	1.544351
H	-2.788423	-0.960175	-1.198682
H	2.364160	1.920296	0.045240
O	-0.125635	-1.951944	0.113458
H	-1.064658	-1.737149	0.150656
O	-1.007057	1.455638	-0.347199
H	-0.725922	1.396787	0.573754
O	2.586510	0.984475	0.049954

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	H3	0.960139
H2	O9	0.972135
H4	O15	1.021411
H5	O13	1.013309
H6	O17	1.015510
O7	H8	0.986800
O7	H11	0.967648
O9	H10	0.969897
H12	O17	0.961885
O13	H14	0.963994
O15	H16	0.964704

Solvation input


CPCM Dielectric	-0.12542108Eh
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	-457.22457581	Eh
Nuclear Repulsion	290.59734177	Eh
Electronic Energy	-747.82191758	Eh
One Electron Energy	-1220.45741374	Eh
Two Electron Energy	472.63549616	Eh
Potential Energy	-911.65756915	Eh
Kinetic Energy	454.43299334	Eh
Virial Ratio	2.00614300

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11661	-0.32460	-0.44121
y	0.65279	0.07083	0.72361
z	-2.01560	0.30070	-1.71490
μ [Debye]			4.86220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22457581	Eh
Dispersion correction	-0.00606953	Eh
Final Single Point Energy	-457.18407589	Eh
CPCM Dielectric	-0.12542108	Eh
Nuclear Repulsion	290.59734177	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.759800	-0.068884	-1.362881
H	1.473553	0.427968	1.478708
H	0.805110	-0.133841	-2.319358
H	-0.307135	0.889448	-0.837543
H	0.248178	-1.277650	-0.540321
H	1.920329	0.567138	-0.595388
O	-2.900539	-0.568177	-0.320072
H	-2.275923	0.190377	-0.326023
O	0.798017	0.051275	2.070958
H	0.426607	-0.671507	1.539878
H	-2.795540	-0.953145	-1.195841
H	2.361494	1.919187	0.048071
O	-0.130247	-1.950963	0.115941
H	-1.067391	-1.725091	0.147832
O	-1.017011	1.442170	-0.353652
H	-0.729064	1.399618	0.565154
O	2.586143	0.984357	0.049922

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	H3	0.959750
H2	O9	0.974170
H4	O15	1.021556
H5	O13	1.013526
H6	O17	1.016762
O7	H8	0.982642
O7	H11	0.962391
O9	H10	0.970776
H12	O17	0.961446
O13	H14	0.964507
O15	H16	0.963809

Solvation input


CPCM Dielectric	-0.12535675Eh
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	-457.22483106	Eh
Nuclear Repulsion	290.85652995	Eh
Electronic Energy	-748.08136101	Eh
One Electron Energy	-1220.96792842	Eh
Two Electron Energy	472.88656740	Eh
Potential Energy	-911.67108504	Eh
Kinetic Energy	454.44625398	Eh
Virial Ratio	2.00611420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09753	-0.32700	-0.42453
y	0.70121	0.06943	0.77064
z	-2.01806	0.29324	-1.72482
μ [Debye]			4.92159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22483106	Eh
Dispersion correction	-0.00607581	Eh
Final Single Point Energy	-457.18417327	Eh
CPCM Dielectric	-0.12535675	Eh
Nuclear Repulsion	290.85652995	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.763926	-0.062896	-1.362327
H	1.477750	0.423166	1.480912
H	0.814066	-0.127705	-2.318335
H	-0.323741	0.868896	-0.846120
H	0.246237	-1.274813	-0.539451
H	1.920691	0.568364	-0.593525
O	-2.889046	-0.568878	-0.311906
H	-2.264889	0.186857	-0.323597
O	0.799424	0.045451	2.071732
H	0.425963	-0.674337	1.536606
H	-2.806643	-0.945452	-1.190175
H	2.358190	1.920019	0.052715
O	-0.133104	-1.944900	0.119204
H	-1.069977	-1.714383	0.146172
O	-1.020783	1.437899	-0.363060
H	-0.728330	1.398560	0.553588
O	2.586652	0.986427	0.052948

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	H3	0.959513
H2	O9	0.975635
H4	O15	1.021263
H5	O13	1.013283
H6	O17	1.017943
O7	H8	0.980227
O7	H11	0.959143
O9	H10	0.971559
H12	O17	0.961139
O13	H14	0.965192
O15	H16	0.962974

Solvation input


CPCM Dielectric	-0.12546379Eh
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	-457.22513452	Eh
Nuclear Repulsion	291.17752961	Eh
Electronic Energy	-748.40266413	Eh
One Electron Energy	-1221.60396820	Eh
Two Electron Energy	473.20130407	Eh
Potential Energy	-911.68446556	Eh
Kinetic Energy	454.45933104	Eh
Virial Ratio	2.00608592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12349	-0.33220	-0.45569
y	0.69329	0.06278	0.75607
z	-2.03324	0.28583	-1.74741
μ [Debye]			4.97618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22513452	Eh
Dispersion correction	-0.00608545	Eh
Final Single Point Energy	-457.18423593	Eh
CPCM Dielectric	-0.12546379	Eh
Nuclear Repulsion	291.17752961	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.766810	-0.061634	-1.362843
H	1.478908	0.419271	1.480650
H	0.819909	-0.125832	-2.318836
H	-0.319129	0.870371	-0.850440
H	0.244443	-1.273978	-0.538847
H	1.919669	0.569940	-0.593196
O	-2.880628	-0.576442	-0.303072
H	-2.262198	0.185762	-0.322897
O	0.800844	0.041863	2.071249
H	0.427040	-0.677481	1.535670
H	-2.818900	-0.944000	-1.189058
H	2.356565	1.920204	0.056936
O	-0.135799	-1.940198	0.122125
H	-1.072715	-1.707985	0.144865
O	-1.023819	1.433798	-0.369391
H	-0.730386	1.401994	0.547545
O	2.585779	0.986622	0.054922

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	H3	0.959616
H2	O9	0.975200
H4	O15	1.022471
H5	O13	1.012579
H6	O17	1.018520
O7	H8	0.981735
O7	H11	0.961187
O9	H10	0.971612
H12	O17	0.961311
O13	H14	0.965532
O15	H16	0.963268

Solvation input


CPCM Dielectric	-0.12557115Eh
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	-457.22537066	Eh
Nuclear Repulsion	291.34854525	Eh
Electronic Energy	-748.57391590	Eh
One Electron Energy	-1221.97519601	Eh
Two Electron Energy	473.40128011	Eh
Potential Energy	-911.68091503	Eh
Kinetic Energy	454.45554437	Eh
Virial Ratio	2.00609482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13805	-0.33730	-0.47535
y	0.71493	0.06076	0.77569
z	-2.04848	0.28186	-1.76662
μ [Debye]			5.05082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22537066	Eh
Dispersion correction	-0.00608754	Eh
Final Single Point Energy	-457.18428695	Eh
CPCM Dielectric	-0.12557115	Eh
Nuclear Repulsion	291.34854525	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.770520	-0.059241	-1.364052
H	1.479637	0.414502	1.479979
H	0.827775	-0.122285	-2.320061
H	-0.314119	0.871302	-0.857443
H	0.246533	-1.273470	-0.535624
H	1.918716	0.570774	-0.592128
O	-2.888441	-0.573505	-0.299291
H	-2.259357	0.183720	-0.317240
O	0.805564	0.033343	2.071440
H	0.428741	-0.682214	1.532662
H	-2.824360	-0.948686	-1.181899
H	2.352980	1.920912	0.062000
O	-0.137317	-1.936724	0.124525
H	-1.073440	-1.699384	0.144981
O	-1.027326	1.429636	-0.378947
H	-0.733964	1.406026	0.538692
O	2.584253	0.987567	0.057788

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	H3	0.959795
H2	O9	0.974414
H4	O15	1.024382
H5	O13	1.011456
H6	O17	1.019336
O7	H8	0.984611
O7	H11	0.961178
O9	H10	0.971751
H12	O17	0.961581
O13	H14	0.965958
O15	H16	0.963680

Solvation input


CPCM Dielectric	-0.12564100Eh
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	-457.22542445	Eh
Nuclear Repulsion	291.29289458	Eh
Electronic Energy	-748.51831903	Eh
One Electron Energy	-1221.85146082	Eh
Two Electron Energy	473.33314179	Eh
Potential Energy	-911.67387961	Eh
Kinetic Energy	454.44845516	Eh
Virial Ratio	2.00611064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12392	-0.33804	-0.46196
y	0.72192	0.05467	0.77659
z	-2.04484	0.27629	-1.76855
μ [Debye]			5.04805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22542445	Eh
Dispersion correction	-0.00608583	Eh
Final Single Point Energy	-457.18431471	Eh
CPCM Dielectric	-0.125641	Eh
Nuclear Repulsion	291.29289458	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.777380	-0.052495	-1.365817
H	1.485360	0.402110	1.482151
H	0.843678	-0.113406	-2.321540
H	-0.313380	0.864781	-0.872703
H	0.248976	-1.271400	-0.529298
H	1.917375	0.572674	-0.589124
O	-2.878367	-0.579664	-0.280319
H	-2.255453	0.185489	-0.319281
O	0.810750	0.018851	2.071207
H	0.433795	-0.694308	1.528601
H	-2.845643	-0.950564	-1.167783
H	2.346010	1.922693	0.072427
O	-0.143533	-1.928305	0.129267
H	-1.078032	-1.681226	0.144047
O	-1.034002	1.423041	-0.399213
H	-0.740246	1.413655	0.518661
O	2.581738	0.990342	0.064097

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	H3	0.959954
H2	O9	0.974152
H4	O15	1.027202
H5	O13	1.009602
H6	O17	1.021040
O7	H8	0.987420
O7	H11	0.962408
O9	H10	0.972169
H12	O17	0.961725
O13	H14	0.966724
O15	H16	0.963781

Solvation input


CPCM Dielectric	-0.12578401Eh
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	-457.22577519	Eh
Nuclear Repulsion	291.51680023	Eh
Electronic Energy	-748.74257541	Eh
One Electron Energy	-1222.32863069	Eh
Two Electron Energy	473.58605528	Eh
Potential Energy	-911.67130526	Eh
Kinetic Energy	454.44553008	Eh
Virial Ratio	2.00611788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13989	-0.34867	-0.48856
y	0.74407	0.04238	0.78645
z	-2.06331	0.26544	-1.79787
μ [Debye]			5.14017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22577519	Eh
Dispersion correction	-0.00608682	Eh
Final Single Point Energy	-457.18437114	Eh
CPCM Dielectric	-0.12578401	Eh
Nuclear Repulsion	291.51680023	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.785809	-0.045309	-1.367704
H	1.489097	0.391074	1.484165
H	0.864220	-0.101922	-2.322907
H	-0.311763	0.856198	-0.890612
H	0.243533	-1.270173	-0.527896
H	1.915079	0.578737	-0.586812
O	-2.866643	-0.585219	-0.258616
H	-2.249759	0.185093	-0.321288
O	0.826550	-0.007539	2.077864
H	0.437762	-0.707433	1.524363
H	-2.868545	-0.951770	-1.149464
H	2.339014	1.924779	0.088312
O	-0.149894	-1.917421	0.135907
H	-1.083843	-1.666598	0.146851
O	-1.043902	1.414254	-0.427988
H	-0.749554	1.431828	0.490230
O	2.579256	0.993688	0.070973

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	H3	0.960087
H2	O9	0.974854
H4	O15	1.030279
H5	O13	1.007149
H6	O17	1.022740
O7	H8	0.988865
O7	H11	0.963314
O9	H10	0.973330
H12	O17	0.961742
O13	H14	0.967105
O15	H16	0.964403

Solvation input


CPCM Dielectric	-0.12642316Eh
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	-457.22605166	Eh
Nuclear Repulsion	291.63503383	Eh
Electronic Energy	-748.86108549	Eh
One Electron Energy	-1222.58925977	Eh
Two Electron Energy	473.72817428	Eh
Potential Energy	-911.67014851	Eh
Kinetic Energy	454.44409685	Eh
Virial Ratio	2.00612167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18085	-0.36184	-0.54270
y	0.79005	0.02989	0.81994
z	-2.09000	0.25135	-1.83865
μ [Debye]			5.29979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22605166	Eh
Dispersion correction	-0.00608089	Eh
Final Single Point Energy	-457.18442286	Eh
CPCM Dielectric	-0.12642316	Eh
Nuclear Repulsion	291.63503383	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.782697	-0.047232	-1.366910
H	1.492709	0.388844	1.485764
H	0.859357	-0.103485	-2.322007
H	-0.312869	0.858223	-0.887076
H	0.241817	-1.271831	-0.529799
H	1.915127	0.579042	-0.587109
O	-2.866900	-0.584146	-0.263349
H	-2.252109	0.185120	-0.321436
O	0.820403	-0.000156	2.074724
H	0.442233	-0.710724	1.529227
H	-2.859117	-0.950996	-1.151718
H	2.339759	1.925358	0.085956
O	-0.150096	-1.920676	0.134078
H	-1.084284	-1.672570	0.148231
O	-1.042009	1.418565	-0.425252
H	-0.749666	1.434561	0.492782
O	2.579361	0.994370	0.069271

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	H3	0.959818
H2	O9	0.974777
H4	O15	1.029033
H5	O13	1.007635
H6	O17	1.022027
O7	H8	0.986465
O7	H11	0.961165
O9	H10	0.972361
H12	O17	0.961471
O13	H14	0.966677
O15	H16	0.963591

Solvation input


CPCM Dielectric	-0.12611021Eh
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	-457.22596580	Eh
Nuclear Repulsion	291.62429242	Eh
Electronic Energy	-748.85025822	Eh
One Electron Energy	-1222.57239821	Eh
Two Electron Energy	473.72214000	Eh
Potential Energy	-911.68238359	Eh
Kinetic Energy	454.45641780	Eh
Virial Ratio	2.00609420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16248	-0.35979	-0.52227
y	0.77036	0.03091	0.80127
z	-2.07127	0.25557	-1.81569
μ [Debye]			5.21628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2259658	Eh
Dispersion correction	-0.00607864	Eh
Final Single Point Energy	-457.18443695	Eh
CPCM Dielectric	-0.12611021	Eh
Nuclear Repulsion	291.62429242	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF40_orca
O	0.782697	-0.047232	-1.366910
H	1.492709	0.388844	1.485764
H	0.859357	-0.103485	-2.322007
H	-0.312869	0.858223	-0.887076
H	0.241817	-1.271831	-0.529799
H	1.915127	0.579042	-0.587109
O	-2.866900	-0.584146	-0.263349
H	-2.252109	0.185120	-0.321436
O	0.820403	-0.000156	2.074724
H	0.442233	-0.710724	1.529227
H	-2.859117	-0.950996	-1.151718
H	2.339759	1.925358	0.085956
O	-0.150096	-1.920676	0.134078
H	-1.084284	-1.672570	0.148231
O	-1.042009	1.418565	-0.425252
H	-0.749666	1.434561	0.492782
O	2.579361	0.994370	0.069271

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	H3	0.959818
H2	O9	0.974777
H4	O15	1.029033
H5	O13	1.007635
H6	O17	1.022027
O7	H8	0.986465
O7	H11	0.961165
O9	H10	0.972361
H12	O17	0.961471
O13	H14	0.966677
O15	H16	0.963591

Solvation input


CPCM Dielectric	-0.12611034Eh
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	-457.22591651	Eh
Nuclear Repulsion	291.62429242	Eh
Electronic Energy	-748.85020893	Eh
One Electron Energy	-1222.56942355	Eh
Two Electron Energy	473.71921462	Eh
Potential Energy	-911.67892751	Eh
Kinetic Energy	454.45301100	Eh
Virial Ratio	2.00610163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16248	-0.35995	-0.52243
y	0.77036	0.03087	0.80123
z	-2.07127	0.25577	-1.81550
μ [Debye]			5.21591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22591651	Eh
Dispersion correction	-0.00607864	Eh
Final Single Point Energy	-457.18438767	Eh
CPCM Dielectric	-0.12611034	Eh
Nuclear Repulsion	291.62429242	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