/7H2O/7H2O-solo/water CONF98

Title:	/7H2O/7H2O-solo/water CONF98_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496211
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/water CONF98_orca
O	-0.158525	0.502078	-1.001816
H	0.214642	-0.375997	-1.220775
H	0.587711	1.144334	-1.039980
H	2.681810	1.684106	-1.188706
O	-1.435502	-2.386590	0.592170
H	-2.031111	-1.781456	0.106443
O	-2.826984	-0.422613	-0.843978
H	-1.995681	0.066089	-0.963029
H	-0.988230	-1.796921	1.213278
H	-2.999187	-0.810948	-1.707710
O	1.947234	2.206742	-0.852156
H	2.033216	2.152042	0.125636
O	0.553022	-2.161130	-1.346144
H	0.146143	-2.417659	-2.179654
H	-0.127220	-2.366424	-0.671345
O	-0.107822	0.173948	1.726204
H	-0.868876	0.639186	2.088318
H	-0.183689	0.296667	0.752109
O	2.018971	1.929921	1.874983
H	1.276348	1.290724	1.916857
H	1.648362	2.749678	2.215852

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	H2	0.978883
O1	H3	0.985301
H4	O11	0.962297
O5	H6	0.978196
O5	H9	0.966197
O7	H8	0.971631
O7	H10	0.962544
O11	H12	0.983088
O13	H14	0.962339
O13	H15	0.979912
O16	H18	0.984722
O16	H17	0.962692
O19	H21	0.962052
O19	H20	0.980722

Solvation input


CPCM Dielectric	-0.06481807Eh
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	-534.00533329	Eh
Nuclear Repulsion	379.47016675	Eh
Electronic Energy	-913.47550004	Eh
One Electron Energy	-1491.47824627	Eh
Two Electron Energy	578.00274622	Eh
Potential Energy	-1064.66609095	Eh
Kinetic Energy	530.66075765	Eh
Virial Ratio	2.00630266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48822	-0.00772	-0.49594
y	0.65649	0.11063	0.76712
z	-0.70853	0.03428	-0.67425
μ [Debye]			2.88586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00533329	Eh
Dispersion correction	-0.00726682	Eh
Final Single Point Energy	-533.95522995	Eh
CPCM Dielectric	-0.06481807	Eh
Nuclear Repulsion	379.47016675	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF98_orca
O	-0.158195	0.500131	-1.003458
H	0.217761	-0.378400	-1.215741
H	0.587968	1.142447	-1.038308
H	2.684078	1.689413	-1.188036
O	-1.440413	-2.387232	0.593386
H	-2.032189	-1.781273	0.104184
O	-2.830941	-0.420413	-0.847704
H	-1.996356	0.064618	-0.962030
H	-0.993203	-1.797318	1.214335
H	-2.997235	-0.811273	-1.710879
O	1.947071	2.209484	-0.853012
H	2.032931	2.155837	0.124953
O	0.552163	-2.166041	-1.345915
H	0.140361	-2.415083	-2.178853
H	-0.127849	-2.366936	-0.669651
O	-0.102719	0.169919	1.724529
H	-0.863475	0.634121	2.089011
H	-0.180024	0.295768	0.750985
O	2.019687	1.935218	1.875011
H	1.282093	1.290837	1.917200
H	1.643138	2.751959	2.216573

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	H2	0.978889
O1	H3	0.985162
H4	O11	0.962234
O5	H6	0.978112
O5	H9	0.966216
O7	H8	0.972038
O7	H10	0.962027
O11	H12	0.983191
O13	H14	0.961971
O13	H15	0.979851
O16	H18	0.984684
O16	H17	0.962850
O19	H21	0.962039
O19	H20	0.980332

Solvation input


CPCM Dielectric	-0.06505856Eh
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	-534.00523112	Eh
Nuclear Repulsion	379.25679158	Eh
Electronic Energy	-913.26202270	Eh
One Electron Energy	-1491.02874379	Eh
Two Electron Energy	577.76672109	Eh
Potential Energy	-1064.66466570	Eh
Kinetic Energy	530.65943458	Eh
Virial Ratio	2.00630498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47886	-0.00564	-0.48449
y	0.65972	0.11156	0.77128
z	-0.69246	0.03447	-0.65799
μ [Debye]			2.85606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00523112	Eh
Dispersion correction	-0.00726378	Eh
Final Single Point Energy	-533.9552206	Eh
CPCM Dielectric	-0.06505856	Eh
Nuclear Repulsion	379.25679158	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF98_orca
O	-0.156911	0.499147	-1.001184
H	0.216364	-0.378806	-1.219802
H	0.590136	1.139932	-1.037906
H	2.685964	1.696350	-1.187148
O	-1.446001	-2.387947	0.594758
H	-2.038190	-1.782729	0.105721
O	-2.832026	-0.419347	-0.852230
H	-1.997241	0.065816	-0.965555
H	-0.999162	-1.797290	1.215315
H	-2.996816	-0.809838	-1.715578
O	1.946902	2.214269	-0.853326
H	2.032995	2.161602	0.124680
O	0.549599	-2.168428	-1.343483
H	0.137969	-2.415623	-2.176823
H	-0.130105	-2.371269	-0.667964
O	-0.095406	0.162628	1.725327
H	-0.856225	0.626918	2.089684
H	-0.173764	0.287473	0.751873
O	2.020515	1.941155	1.875617
H	1.285069	1.295127	1.917673
H	1.641019	2.756654	2.216966

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	H2	0.978739
O1	H3	0.984903
H4	O11	0.962232
O5	H6	0.977821
O5	H9	0.966246
O7	H8	0.972158
O7	H10	0.961774
O11	H12	0.983200
O13	H14	0.961769
O13	H15	0.979524
O16	H18	0.984550
O16	H17	0.962895
O19	H21	0.962068
O19	H20	0.979797

Solvation input


CPCM Dielectric	-0.06509589Eh
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	-534.00519886	Eh
Nuclear Repulsion	379.07443591	Eh
Electronic Energy	-913.07963478	Eh
One Electron Energy	-1490.66791370	Eh
Two Electron Energy	577.58827893	Eh
Potential Energy	-1064.66680652	Eh
Kinetic Energy	530.66160766	Eh
Virial Ratio	2.00630080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47888	-0.00427	-0.48315
y	0.65870	0.11184	0.77054
z	-0.69903	0.03346	-0.66557
μ [Debye]			2.86463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00519886	Eh
Dispersion correction	-0.00725718	Eh
Final Single Point Energy	-533.95527763	Eh
CPCM Dielectric	-0.06509589	Eh
Nuclear Repulsion	379.07443591	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF98_orca
O	-0.153989	0.496564	-1.001401
H	0.223626	-0.380541	-1.215123
H	0.589867	1.140624	-1.039080
H	2.685479	1.705425	-1.186690
O	-1.456069	-2.388866	0.597777
H	-2.047420	-1.783945	0.108210
O	-2.831705	-0.417405	-0.859559
H	-1.997439	0.067488	-0.974415
H	-1.007141	-1.797632	1.216394
H	-2.997982	-0.807504	-1.723098
O	1.945851	2.223042	-0.853544
H	2.032516	2.171265	0.124245
O	0.544598	-2.173638	-1.340191
H	0.133413	-2.420081	-2.174111
H	-0.136550	-2.374906	-0.666240
O	-0.083816	0.148385	1.725072
H	-0.843737	0.611113	2.093013
H	-0.163598	0.280148	0.752695
O	2.021337	1.949527	1.876334
H	1.287294	1.302629	1.918174
H	1.640207	2.764122	2.218222

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	H2	0.978562
O1	H3	0.984660
H4	O11	0.962270
O5	H6	0.977395
O5	H9	0.966323
O7	H8	0.971758
O7	H10	0.962042
O11	H12	0.982987
O13	H14	0.961889
O13	H15	0.979123
O16	H18	0.984502
O16	H17	0.962797
O19	H21	0.962140
O19	H20	0.979309

Solvation input


CPCM Dielectric	-0.06519590Eh
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	-534.00502414	Eh
Nuclear Repulsion	378.79166262	Eh
Electronic Energy	-912.79668676	Eh
One Electron Energy	-1490.10556217	Eh
Two Electron Energy	577.30887541	Eh
Potential Energy	-1064.66549020	Eh
Kinetic Energy	530.66046607	Eh
Virial Ratio	2.00630263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47767	-0.00151	-0.47919
y	0.66838	0.11302	0.78140
z	-0.69650	0.03305	-0.66346
μ [Debye]			2.87614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00502414	Eh
Dispersion correction	-0.00724765	Eh
Final Single Point Energy	-533.95522278	Eh
CPCM Dielectric	-0.0651959	Eh
Nuclear Repulsion	378.79166262	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF98_orca
O	-0.151461	0.495403	-0.999115
H	0.223524	-0.382020	-1.216231
H	0.592350	1.139179	-1.038405
H	2.684622	1.711173	-1.187341
O	-1.462261	-2.388959	0.598426
H	-2.049335	-1.782282	0.105748
O	-2.833082	-0.414968	-0.864478
H	-1.996609	0.066695	-0.975070
H	-1.013027	-1.799246	1.218289
H	-2.995479	-0.806837	-1.728420
O	1.944499	2.228109	-0.854170
H	2.030902	2.176719	0.123459
O	0.541730	-2.176329	-1.339657
H	0.128650	-2.424399	-2.172470
H	-0.138998	-2.374491	-0.664204
O	-0.076664	0.144937	1.728005
H	-0.839474	0.604496	2.093487
H	-0.157402	0.271599	0.755025
O	2.022460	1.956166	1.876023
H	1.293750	1.302931	1.918899
H	1.636072	2.767949	2.218914

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	H2	0.978583
O1	H3	0.984503
H4	O11	0.962293
O5	H6	0.977468
O5	H9	0.966335
O7	H8	0.971554
O7	H10	0.962460
O11	H12	0.982784
O13	H14	0.962160
O13	H15	0.979232
O16	H18	0.984506
O16	H17	0.962627
O19	H21	0.962217
O19	H20	0.979578

Solvation input


CPCM Dielectric	-0.06529747Eh
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	-534.00491716	Eh
Nuclear Repulsion	378.58857189	Eh
Electronic Energy	-912.59348905	Eh
One Electron Energy	-1489.68982627	Eh
Two Electron Energy	577.09633723	Eh
Potential Energy	-1064.66284514	Eh
Kinetic Energy	530.65792798	Eh
Virial Ratio	2.00630724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47519	-0.00071	-0.47590
y	0.65153	0.11169	0.76321
z	-0.69784	0.03247	-0.66537
μ [Debye]			2.84374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00491716	Eh
Dispersion correction	-0.00724306	Eh
Final Single Point Energy	-533.9552006	Eh
CPCM Dielectric	-0.06529747	Eh
Nuclear Repulsion	378.58857189	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF98_orca
O	-0.150954	0.494522	-0.998687
H	0.221973	-0.383484	-1.217422
H	0.593665	1.137438	-1.037118
H	2.685338	1.712077	-1.187645
O	-1.460045	-2.386989	0.598647
H	-2.048521	-1.781798	0.105373
O	-2.832128	-0.416310	-0.863955
H	-1.995590	0.065752	-0.973951
H	-1.010985	-1.795929	1.217281
H	-2.994940	-0.807071	-1.728052
O	1.943458	2.226508	-0.854579
H	2.029441	2.175864	0.123219
O	0.541996	-2.177255	-1.339459
H	0.129397	-2.421635	-2.173597
H	-0.139971	-2.376370	-0.665292
O	-0.078985	0.144962	1.727652
H	-0.840040	0.605318	2.096133
H	-0.159007	0.278325	0.755531
O	2.021597	1.953665	1.875714
H	1.291677	1.301689	1.918786
H	1.637388	2.766544	2.218135

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	H2	0.978680
O1	H3	0.984518
H4	O11	0.962267
O5	H6	0.977691
O5	H9	0.966289
O7	H8	0.971740
O7	H10	0.962219
O11	H12	0.982877
O13	H14	0.962157
O13	H15	0.979401
O16	H18	0.984484
O16	H17	0.962762
O19	H21	0.962102
O19	H20	0.979648

Solvation input


CPCM Dielectric	-0.06530360Eh
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	-534.00504441	Eh
Nuclear Repulsion	378.70401151	Eh
Electronic Energy	-912.70905592	Eh
One Electron Energy	-1489.92736228	Eh
Two Electron Energy	577.21830636	Eh
Potential Energy	-1064.66456592	Eh
Kinetic Energy	530.65952152	Eh
Virial Ratio	2.00630446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47449	0.00018	-0.47431
y	0.66465	0.11392	0.77857
z	-0.69859	0.03272	-0.66586
μ [Debye]			2.86955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00504441	Eh
Dispersion correction	-0.00724605	Eh
Final Single Point Energy	-533.95525475	Eh
CPCM Dielectric	-0.0653036	Eh
Nuclear Repulsion	378.70401151	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF98_orca
O	-0.149447	0.492451	-0.997079
H	0.225702	-0.384747	-1.214930
H	0.592960	1.137811	-1.036701
H	2.685347	1.715998	-1.187885
O	-1.463515	-2.385901	0.598891
H	-2.052162	-1.780231	0.106674
O	-2.831172	-0.415415	-0.867140
H	-1.994384	0.066134	-0.977716
H	-1.012712	-1.795326	1.216740
H	-2.994224	-0.806904	-1.730616
O	1.942164	2.228705	-0.855162
H	2.028802	2.179497	0.122678
O	0.539317	-2.179640	-1.339058
H	0.126396	-2.422688	-2.173257
H	-0.142660	-2.378780	-0.665061
O	-0.074033	0.142127	1.728747
H	-0.836138	0.600265	2.098065
H	-0.156469	0.273637	0.756645
O	2.021901	1.957718	1.875750
H	1.295205	1.302473	1.918661
H	1.633911	2.768652	2.218500

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	H2	0.978607
O1	H3	0.984494
H4	O11	0.962234
O5	H6	0.977558
O5	H9	0.966302
O7	H8	0.971767
O7	H10	0.961998
O11	H12	0.982903
O13	H14	0.962010
O13	H15	0.979296
O16	H18	0.984415
O16	H17	0.962855
O19	H21	0.962096
O19	H20	0.979426

Solvation input


CPCM Dielectric	-0.06521174Eh
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	-534.00503104	Eh
Nuclear Repulsion	378.65647876	Eh
Electronic Energy	-912.66150980	Eh
One Electron Energy	-1489.83433105	Eh
Two Electron Energy	577.17282125	Eh
Potential Energy	-1064.66552013	Eh
Kinetic Energy	530.66048909	Eh
Virial Ratio	2.00630260

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47516	0.00113	-0.47403
y	0.66231	0.11436	0.77667
z	-0.69760	0.03231	-0.66529
μ [Debye]			2.86506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00503104	Eh
Dispersion correction	-0.00724431	Eh
Final Single Point Energy	-533.95525653	Eh
CPCM Dielectric	-0.06521174	Eh
Nuclear Repulsion	378.65647876	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF98_orca
O	-0.149447	0.492451	-0.997079
H	0.225702	-0.384747	-1.214930
H	0.592960	1.137811	-1.036701
H	2.685347	1.715998	-1.187885
O	-1.463515	-2.385901	0.598891
H	-2.052162	-1.780231	0.106674
O	-2.831172	-0.415415	-0.867140
H	-1.994384	0.066134	-0.977716
H	-1.012712	-1.795326	1.216740
H	-2.994224	-0.806904	-1.730616
O	1.942164	2.228705	-0.855162
H	2.028802	2.179497	0.122678
O	0.539317	-2.179640	-1.339058
H	0.126396	-2.422688	-2.173257
H	-0.142660	-2.378780	-0.665061
O	-0.074033	0.142127	1.728747
H	-0.836138	0.600265	2.098065
H	-0.156469	0.273637	0.756645
O	2.021901	1.957718	1.875750
H	1.295205	1.302473	1.918661
H	1.633911	2.768652	2.218500

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	H2	0.978607
O1	H3	0.984494
H4	O11	0.962234
O5	H6	0.977558
O5	H9	0.966302
O7	H8	0.971767
O7	H10	0.961998
O11	H12	0.982903
O13	H14	0.962010
O13	H15	0.979296
O16	H18	0.984415
O16	H17	0.962855
O19	H21	0.962096
O19	H20	0.979426

Solvation input


CPCM Dielectric	-0.06522010Eh
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	-534.00500974	Eh
Nuclear Repulsion	378.65647876	Eh
Electronic Energy	-912.66148850	Eh
One Electron Energy	-1489.83397195	Eh
Two Electron Energy	577.17248346	Eh
Potential Energy	-1064.66507149	Eh
Kinetic Energy	530.66006175	Eh
Virial Ratio	2.00630337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47516	0.00146	-0.47370
y	0.66231	0.11461	0.77692
z	-0.69760	0.03216	-0.66545
μ [Debye]			2.86538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00500974	Eh
Dispersion correction	-0.00724431	Eh
Final Single Point Energy	-533.95523522	Eh
CPCM Dielectric	-0.0652201	Eh
Nuclear Repulsion	378.65647876	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