/6H2O/6Agua-solo/water CONF56

Title:	/6H2O/6Agua-solo/water CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498791
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.044941	-2.054664	1.540044
H	0.294180	-1.366794	2.165156
H	0.691200	-1.956782	0.800875
H	-2.641648	1.984937	0.022540
H	-1.353960	-1.435935	0.738004
H	1.701324	1.073718	0.788021
O	0.041633	2.035888	-1.584957
H	-0.663163	1.912423	-0.906593
O	1.729700	-1.660670	-0.525271
H	1.891676	-0.697134	-0.398055
H	0.198663	2.985136	-1.602094
H	2.570383	-2.076849	-0.319043
O	-2.103237	-1.074001	0.209230
H	-1.850429	-1.246570	-0.702726
O	-1.809291	1.614035	0.336387
H	-1.943876	0.638208	0.306510
O	2.056272	0.992692	-0.102283
H	1.363145	1.393836	-0.675802

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	0.986713
O1	H2	0.962315
H4	O15	0.963788
H5	O13	0.985908
H6	O17	0.961870
O7	H11	0.962301
O7	H8	0.985981
O9	H10	0.985303
O9	H12	0.960460
O13	H14	0.961954
O15	H16	0.985517
O17	H18	0.985021

Solvation input


CPCM Dielectric	-0.06118567Eh
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	-457.71210468	Eh
Nuclear Repulsion	284.59103756	Eh
Electronic Energy	-742.30314224	Eh
One Electron Energy	-1197.55243227	Eh
Two Electron Energy	455.24929003	Eh
Potential Energy	-912.61241027	Eh
Kinetic Energy	454.90030559	Eh
Virial Ratio	2.00618113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28089	0.00878	0.28967
y	1.24990	0.01998	1.26988
z	0.39162	0.00349	0.39512
μ [Debye]			3.45966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71210468	Eh
Dispersion correction	-0.00531327	Eh
Final Single Point Energy	-457.6741076	Eh
CPCM Dielectric	-0.06118567	Eh
Nuclear Repulsion	284.59103756	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.047140	-2.045359	1.538904
H	0.296496	-1.350235	2.155860
H	0.691129	-1.954543	0.796893
H	-2.646274	1.977208	0.016097
H	-1.353032	-1.443049	0.730217
H	1.708366	1.062450	0.793498
O	0.044516	2.033983	-1.581350
H	-0.666498	1.907116	-0.909752
O	1.734693	-1.664439	-0.527838
H	1.887933	-0.697997	-0.408722
H	0.197061	2.983815	-1.597776
H	2.577463	-2.073996	-0.310518
O	-2.103966	-1.069069	0.212667
H	-1.866799	-1.244912	-0.703394
O	-1.812033	1.618480	0.333993
H	-1.936986	0.640520	0.317527
O	2.057195	0.986688	-0.100329
H	1.361099	1.394793	-0.666040

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	0.986686
O1	H2	0.962294
H4	O15	0.962134
H5	O13	0.985708
H6	O17	0.962470
O7	H11	0.962144
O7	H8	0.986245
O9	H10	0.985739
O9	H12	0.961887
O13	H14	0.962464
O15	H16	0.986048
O17	H18	0.985458

Solvation input


CPCM Dielectric	-0.06112047Eh
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	-457.71222043	Eh
Nuclear Repulsion	284.65660497	Eh
Electronic Energy	-742.36882540	Eh
One Electron Energy	-1197.68194486	Eh
Two Electron Energy	455.31311946	Eh
Potential Energy	-912.60993953	Eh
Kinetic Energy	454.89771910	Eh
Virial Ratio	2.00618711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26209	0.00655	0.26864
y	1.23240	0.02111	1.25351
z	0.38438	0.00405	0.38843
μ [Debye]			3.40480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71222043	Eh
Dispersion correction	-0.00531741	Eh
Final Single Point Energy	-457.67420126	Eh
CPCM Dielectric	-0.06112047	Eh
Nuclear Repulsion	284.65660497	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.055079	-2.023996	1.529131
H	0.299964	-1.313762	2.131166
H	0.698306	-1.944703	0.785301
H	-2.655828	1.969338	0.003273
H	-1.344992	-1.432552	0.723056
H	1.719766	1.036004	0.802180
O	0.045855	2.028835	-1.567498
H	-0.670151	1.905570	-0.900035
O	1.750197	-1.670190	-0.539670
H	1.894887	-0.702595	-0.414488
H	0.197471	2.978506	-1.588771
H	2.589603	-2.077151	-0.296491
O	-2.111197	-1.065354	0.223531
H	-1.900134	-1.245801	-0.699062
O	-1.824070	1.619479	0.331207
H	-1.940279	0.640121	0.315562
O	2.059103	0.974138	-0.097425
H	1.353885	1.385500	-0.651052

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	0.986565
O1	H2	0.962729
H4	O15	0.960085
H5	O13	0.985611
H6	O17	0.963466
O7	H11	0.961933
O7	H8	0.986593
O9	H10	0.986329
O9	H12	0.964031
O13	H14	0.963476
O15	H16	0.986353
O17	H18	0.986435

Solvation input


CPCM Dielectric	-0.06176119Eh
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	-457.71239824	Eh
Nuclear Repulsion	284.84161103	Eh
Electronic Energy	-742.55400926	Eh
One Electron Energy	-1198.03512156	Eh
Two Electron Energy	455.48111230	Eh
Potential Energy	-912.60954456	Eh
Kinetic Energy	454.89714633	Eh
Virial Ratio	2.00618877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24352	0.00317	0.24669
y	1.22578	0.02212	1.24790
z	0.37630	0.00567	0.38197
μ [Debye]			3.37591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71239824	Eh
Dispersion correction	-0.00532856	Eh
Final Single Point Energy	-457.67428278	Eh
CPCM Dielectric	-0.06176119	Eh
Nuclear Repulsion	284.84161103	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.064981	-1.991934	1.515679
H	0.306076	-1.267219	2.102444
H	0.709982	-1.926621	0.772117
H	-2.670690	1.962715	-0.015420
H	-1.344215	-1.422490	0.719627
H	1.724968	1.001937	0.811184
O	0.048896	2.021416	-1.547496
H	-0.674952	1.902069	-0.887021
O	1.771581	-1.678773	-0.552381
H	1.912226	-0.710024	-0.426383
H	0.200427	2.971012	-1.573096
H	2.605742	-2.083318	-0.287451
O	-2.122443	-1.060424	0.233779
H	-1.934258	-1.247200	-0.692574
O	-1.841212	1.620786	0.327247
H	-1.951579	0.640246	0.317392
O	2.060952	0.957177	-0.090840
H	1.350941	1.371944	-0.636921

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	0.986497
O1	H2	0.963136
H4	O15	0.960401
H5	O13	0.986296
H6	O17	0.963606
O7	H11	0.961951
O7	H8	0.987131
O9	H10	0.986981
O9	H12	0.964194
O13	H14	0.963550
O15	H16	0.986781
O17	H18	0.987093

Solvation input


CPCM Dielectric	-0.06209810Eh
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	-457.71259138	Eh
Nuclear Repulsion	285.08633898	Eh
Electronic Energy	-742.79893035	Eh
One Electron Energy	-1198.51399392	Eh
Two Electron Energy	455.71506357	Eh
Potential Energy	-912.60757944	Eh
Kinetic Energy	454.89498806	Eh
Virial Ratio	2.00619396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22404	-0.00024	0.22380
y	1.21238	0.02207	1.23445
z	0.35952	0.00701	0.36652
μ [Debye]			3.32218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71259138	Eh
Dispersion correction	-0.0053406	Eh
Final Single Point Energy	-457.67436579	Eh
CPCM Dielectric	-0.0620981	Eh
Nuclear Repulsion	285.08633898	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.074678	-1.954266	1.500749
H	0.319169	-1.215002	2.068077
H	0.718834	-1.910972	0.754045
H	-2.689091	1.961049	-0.038780
H	-1.345801	-1.405173	0.719889
H	1.733049	0.971941	0.819464
O	0.051083	2.011394	-1.522842
H	-0.679247	1.896780	-0.867974
O	1.798060	-1.689766	-0.564340
H	1.938068	-0.720676	-0.435382
H	0.206314	2.960395	-1.550908
H	2.625850	-2.093877	-0.284109
O	-2.138312	-1.057655	0.245022
H	-1.968212	-1.250600	-0.682590
O	-1.865771	1.620953	0.323106
H	-1.976533	0.640194	0.313900
O	2.064785	0.939866	-0.084042
H	1.350445	1.356598	-0.623440

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	0.987106
O1	H2	0.963404
H4	O15	0.961500
H5	O13	0.987087
H6	O17	0.963016
O7	H11	0.962022
O7	H8	0.987608
O9	H10	0.987607
O9	H12	0.962845
O13	H14	0.962614
O15	H16	0.987037
O17	H18	0.987369

Solvation input


CPCM Dielectric	-0.06240433Eh
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	-457.71275808	Eh
Nuclear Repulsion	285.24708868	Eh
Electronic Energy	-742.95984676	Eh
One Electron Energy	-1198.82415368	Eh
Two Electron Energy	455.86430692	Eh
Potential Energy	-912.60788870	Eh
Kinetic Energy	454.89513062	Eh
Virial Ratio	2.00619402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21958	-0.00266	0.21692
y	1.20659	0.02142	1.22802
z	0.33035	0.00819	0.33854
μ [Debye]			3.28442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71275808	Eh
Dispersion correction	-0.00534861	Eh
Final Single Point Energy	-457.67444553	Eh
CPCM Dielectric	-0.06240433	Eh
Nuclear Repulsion	285.24708868	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.082363	-1.926200	1.488074
H	0.328918	-1.181082	2.045422
H	0.728268	-1.895415	0.742831
H	-2.705203	1.963073	-0.057596
H	-1.350958	-1.395200	0.720546
H	1.741002	0.952782	0.823836
O	0.052877	2.003397	-1.504155
H	-0.683041	1.890162	-0.855100
O	1.817747	-1.698770	-0.573370
H	1.958280	-0.729776	-0.442595
H	0.211869	2.951866	-1.530049
H	2.640720	-2.103754	-0.283286
O	-2.151321	-1.055858	0.252734
H	-1.991571	-1.254667	-0.674837
O	-1.887335	1.622974	0.318529
H	-2.000784	0.642070	0.314091
O	2.071825	0.930294	-0.079788
H	1.353669	1.345203	-0.615471

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	0.986675
O1	H2	0.962615
H4	O15	0.962313
H5	O13	0.987209
H6	O17	0.962541
O7	H11	0.962051
O7	H8	0.987760
O9	H10	0.987826
O9	H12	0.962001
O13	H14	0.961994
O15	H16	0.987453
O17	H18	0.987347

Solvation input


CPCM Dielectric	-0.06253100Eh
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	-457.71281933	Eh
Nuclear Repulsion	285.23079509	Eh
Electronic Energy	-742.94361442	Eh
One Electron Energy	-1198.78515326	Eh
Two Electron Energy	455.84153884	Eh
Potential Energy	-912.60974919	Eh
Kinetic Energy	454.89692986	Eh
Virial Ratio	2.00619017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21546	-0.00533	0.21013
y	1.19326	0.01984	1.21310
z	0.31942	0.00857	0.32798
μ [Debye]			3.23852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71281933	Eh
Dispersion correction	-0.00534864	Eh
Final Single Point Energy	-457.67449005	Eh
CPCM Dielectric	-0.062531	Eh
Nuclear Repulsion	285.23079509	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.096325	-1.879044	1.470731
H	0.351426	-1.115355	2.000583
H	0.737376	-1.877778	0.720240
H	-2.736178	1.967956	-0.091634
H	-1.359496	-1.377503	0.720738
H	1.762207	0.917661	0.831594
O	0.055434	1.988687	-1.470304
H	-0.690847	1.878532	-0.832554
O	1.851960	-1.713831	-0.587295
H	1.994315	-0.745092	-0.459555
H	0.222032	2.936112	-1.490970
H	2.666537	-2.120889	-0.278391
O	-2.175856	-1.054749	0.267722
H	-2.035444	-1.265078	-0.660533
O	-1.929170	1.627036	0.309363
H	-2.046829	0.646272	0.311893
O	2.090419	0.917350	-0.073426
H	1.363035	1.330647	-0.598441

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	0.987008
O1	H2	0.963867
H4	O15	0.963476
H5	O13	0.987845
H6	O17	0.962696
O7	H11	0.962183
O7	H8	0.987823
O9	H10	0.987440
O9	H12	0.961589
O13	H14	0.962087
O15	H16	0.987800
O17	H18	0.987696

Solvation input


CPCM Dielectric	-0.06290134Eh
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	-457.71284661	Eh
Nuclear Repulsion	284.93858018	Eh
Electronic Energy	-742.65142680	Eh
One Electron Energy	-1198.19548204	Eh
Two Electron Energy	455.54405524	Eh
Potential Energy	-912.60095855	Eh
Kinetic Energy	454.88811194	Eh
Virial Ratio	2.00620974

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20802	-0.01096	0.19706
y	1.16912	0.01644	1.18556
z	0.28250	0.00774	0.29024
μ [Debye]			3.14262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71284661	Eh
Dispersion correction	-0.00534266	Eh
Final Single Point Energy	-457.67452773	Eh
CPCM Dielectric	-0.06290134	Eh
Nuclear Repulsion	284.93858018	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.091382	-1.895785	1.476918
H	0.345568	-1.141132	2.017289
H	0.733198	-1.883424	0.728794
H	-2.729787	1.969205	-0.080196
H	-1.360896	-1.383783	0.722049
H	1.761627	0.933510	0.826937
O	0.054163	1.992771	-1.480569
H	-0.688893	1.881036	-0.840170
O	1.840173	-1.708606	-0.581701
H	1.985160	-0.740875	-0.453892
H	0.219219	2.940429	-1.500266
H	2.656942	-2.117720	-0.282332
O	-2.170392	-1.057196	0.262331
H	-2.018234	-1.263672	-0.664216
O	-1.920028	1.626477	0.310232
H	-2.037974	0.646202	0.310853
O	2.091059	0.926228	-0.077212
H	1.364982	1.337319	-0.605073

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	0.985784
O1	H2	0.962347
H4	O15	0.962084
H5	O13	0.986551
H6	O17	0.962322
O7	H11	0.962126
O7	H8	0.987283
O9	H10	0.986843
O9	H12	0.961305
O13	H14	0.961392
O15	H16	0.987345
O17	H18	0.987330

Solvation input


CPCM Dielectric	-0.06268980Eh
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	-457.71277585	Eh
Nuclear Repulsion	284.85578456	Eh
Electronic Energy	-742.56856041	Eh
One Electron Energy	-1198.02925930	Eh
Two Electron Energy	455.46069889	Eh
Potential Energy	-912.61697243	Eh
Kinetic Energy	454.90419657	Eh
Virial Ratio	2.00617400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21491	-0.01003	0.20489
y	1.17306	0.01668	1.18974
z	0.29946	0.00714	0.30660
μ [Debye]			3.16602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71277585	Eh
Dispersion correction	-0.0053357	Eh
Final Single Point Energy	-457.67453228	Eh
CPCM Dielectric	-0.0626898	Eh
Nuclear Repulsion	284.85578456	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF56_orca
O	0.091382	-1.895785	1.476918
H	0.345568	-1.141132	2.017289
H	0.733198	-1.883424	0.728794
H	-2.729787	1.969205	-0.080196
H	-1.360896	-1.383783	0.722049
H	1.761627	0.933510	0.826937
O	0.054163	1.992771	-1.480569
H	-0.688893	1.881036	-0.840170
O	1.840173	-1.708606	-0.581701
H	1.985160	-0.740875	-0.453892
H	0.219219	2.940429	-1.500266
H	2.656942	-2.117720	-0.282332
O	-2.170392	-1.057196	0.262331
H	-2.018234	-1.263672	-0.664216
O	-1.920028	1.626477	0.310232
H	-2.037974	0.646202	0.310853
O	2.091059	0.926228	-0.077212
H	1.364982	1.337319	-0.605073

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	0.985784
O1	H2	0.962347
H4	O15	0.962084
H5	O13	0.986551
H6	O17	0.962322
O7	H11	0.962126
O7	H8	0.987283
O9	H10	0.986843
O9	H12	0.961305
O13	H14	0.961392
O15	H16	0.987345
O17	H18	0.987330

Solvation input


CPCM Dielectric	-0.06268996Eh
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	-457.71272751	Eh
Nuclear Repulsion	284.85578456	Eh
Electronic Energy	-742.56851207	Eh
One Electron Energy	-1198.02642832	Eh
Two Electron Energy	455.45791624	Eh
Potential Energy	-912.61366957	Eh
Kinetic Energy	454.90094206	Eh
Virial Ratio	2.00618109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21491	-0.01008	0.20483
y	1.17306	0.01678	1.18984
z	0.29946	0.00731	0.30678
μ [Debye]			3.16633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71272751	Eh
Dispersion correction	-0.0053357	Eh
Final Single Point Energy	-457.67448394	Eh
CPCM Dielectric	-0.06268996	Eh
Nuclear Repulsion	284.85578456	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