/7H2O/7H2O-solo/water CONF5

Title:	/7H2O/7H2O-solo/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496111
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 CONF5_orca
O	0.094081	1.161711	-1.777908
H	0.074782	0.221117	-2.045427
H	-0.596863	1.231035	-1.099408
H	1.415506	0.970593	-0.486658
O	-1.681049	1.126301	0.510313
H	-1.758323	0.150934	0.637211
O	-1.703064	-1.564485	0.791820
H	-0.732938	-1.703845	0.739533
H	-2.573553	1.477574	0.604374
H	-2.019022	-1.838703	-0.071184
O	1.948116	0.749762	0.302535
H	1.468838	1.174554	1.041246
O	0.112166	-1.597833	-2.314839
H	0.845352	-1.760251	-2.917896
H	0.471812	-1.790194	-1.430065
O	0.980484	-1.766852	0.334164
H	1.396166	-0.869204	0.392346
H	1.603424	-2.380730	0.736737
O	0.304112	1.972566	2.209579
H	0.453583	2.905355	2.019000
H	-0.469957	1.723689	1.663967

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	0.970861
O1	H2	0.978088
H4	O11	0.977377
O5	H9	0.963745
O5	H6	0.986618
O7	H8	0.981478
O7	H10	0.959062
O11	H12	0.977676
O13	H14	0.963130
O13	H15	0.974255
O16	H18	0.962790
O16	H17	0.990933
O19	H20	0.963721
O19	H21	0.979191

Solvation input


CPCM Dielectric	-0.06054946Eh
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	-534.00939230	Eh
Nuclear Repulsion	392.94371705	Eh
Electronic Energy	-926.95310935	Eh
One Electron Energy	-1518.79849792	Eh
Two Electron Energy	591.84538857	Eh
Potential Energy	-1064.66554732	Eh
Kinetic Energy	530.65615502	Eh
Virial Ratio	2.00631904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44189	-0.18051	-0.62240
y	-0.54138	-0.24759	-0.78897
z	-0.27264	0.13330	-0.13934
μ [Debye]			2.57873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0093923	Eh
Dispersion correction	-0.00757735	Eh
Final Single Point Energy	-533.95798458	Eh
CPCM Dielectric	-0.06054946	Eh
Nuclear Repulsion	392.94371705	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF5_orca
O	0.094040	1.162134	-1.770510
H	0.072936	0.224926	-2.047072
H	-0.606416	1.226832	-1.100827
H	1.418097	0.973093	-0.485173
O	-1.680304	1.131588	0.508310
H	-1.753366	0.155703	0.633944
O	-1.700168	-1.556994	0.796530
H	-0.732573	-1.701828	0.730826
H	-2.573698	1.477373	0.598989
H	-2.034036	-1.848130	-0.058236
O	1.949052	0.741447	0.302795
H	1.473194	1.175980	1.038597
O	0.115885	-1.595331	-2.315935
H	0.853543	-1.753380	-2.912686
H	0.469576	-1.792425	-1.428641
O	0.982695	-1.766787	0.333464
H	1.399599	-0.871048	0.393285
H	1.604068	-2.383890	0.732135
O	0.307347	1.970736	2.206582
H	0.447082	2.902729	2.013360
H	-0.472902	1.720362	1.669701

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	0.971236
O1	H2	0.977390
H4	O11	0.977991
O5	H9	0.962259
O5	H6	0.986648
O7	H8	0.980578
O7	H10	0.962732
O11	H12	0.978092
O13	H14	0.961889
O13	H15	0.975312
O16	H18	0.962216
O16	H17	0.989816
O19	H20	0.962014
O19	H21	0.979651

Solvation input


CPCM Dielectric	-0.06026879Eh
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	-534.00954372	Eh
Nuclear Repulsion	393.14828197	Eh
Electronic Energy	-927.15782569	Eh
One Electron Energy	-1519.23746003	Eh
Two Electron Energy	592.07963434	Eh
Potential Energy	-1064.67078462	Eh
Kinetic Energy	530.66124090	Eh
Virial Ratio	2.00630968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47610	-0.18150	-0.65760
y	-0.55543	-0.24448	-0.79990
z	-0.28656	0.13655	-0.15001
μ [Debye]			2.65954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00954372	Eh
Dispersion correction	-0.00757876	Eh
Final Single Point Energy	-533.95808116	Eh
CPCM Dielectric	-0.06026879	Eh
Nuclear Repulsion	393.14828197	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF5_orca
O	0.090996	1.164441	-1.766454
H	0.071226	0.227576	-2.042617
H	-0.609260	1.226808	-1.095816
H	1.414390	0.967344	-0.482600
O	-1.680885	1.135628	0.503935
H	-1.749777	0.159610	0.632134
O	-1.697347	-1.549046	0.803381
H	-0.731392	-1.696286	0.724478
H	-2.575741	1.476860	0.590780
H	-2.048425	-1.857118	-0.040774
O	1.950777	0.735555	0.302489
H	1.471886	1.168464	1.037804
O	0.120017	-1.595264	-2.317000
H	0.863664	-1.743633	-2.908132
H	0.471278	-1.789447	-1.427514
O	0.984770	-1.766618	0.331247
H	1.404366	-0.871967	0.389963
H	1.604556	-2.387560	0.725687
O	0.308568	1.968610	2.203129
H	0.443021	2.900268	2.007775
H	-0.473042	1.718858	1.667541

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	0.971598
O1	H2	0.976920
H4	O11	0.978674
O5	H9	0.961638
O5	H6	0.986809
O7	H8	0.980293
O7	H10	0.964760
O11	H12	0.978486
O13	H14	0.961489
O13	H15	0.975847
O16	H18	0.961918
O16	H17	0.989903
O19	H20	0.961367
O19	H21	0.979870

Solvation input


CPCM Dielectric	-0.06042152Eh
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	-534.00967623	Eh
Nuclear Repulsion	393.31505967	Eh
Electronic Energy	-927.32473591	Eh
One Electron Energy	-1519.56345002	Eh
Two Electron Energy	592.23871412	Eh
Potential Energy	-1064.67321999	Eh
Kinetic Energy	530.66354376	Eh
Virial Ratio	2.00630556

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49695	-0.18236	-0.67931
y	-0.57170	-0.24132	-0.81302
z	-0.28529	0.14259	-0.14270
μ [Debye]			2.71727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00967623	Eh
Dispersion correction	-0.00758672	Eh
Final Single Point Energy	-533.9581308	Eh
CPCM Dielectric	-0.06042152	Eh
Nuclear Repulsion	393.31505967	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF5_orca
O	0.088395	1.167157	-1.759830
H	0.067978	0.231259	-2.038664
H	-0.612703	1.227787	-1.089242
H	1.413444	0.964110	-0.482064
O	-1.682041	1.137825	0.498798
H	-1.749233	0.161658	0.629284
O	-1.694427	-1.542198	0.812634
H	-0.729681	-1.691456	0.723481
H	-2.578351	1.476912	0.579995
H	-2.058649	-1.861823	-0.021311
O	1.950936	0.728155	0.301612
H	1.472910	1.164115	1.036250
O	0.125356	-1.594524	-2.318155
H	0.876262	-1.731429	-2.903285
H	0.472647	-1.787770	-1.426624
O	0.985249	-1.768452	0.327023
H	1.405609	-0.873682	0.388836
H	1.604040	-2.392988	0.717220
O	0.308674	1.965058	2.198644
H	0.441171	2.896736	2.001047
H	-0.473943	1.716631	1.663787

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	0.972061
O1	H2	0.976765
H4	O11	0.979143
O5	H9	0.961740
O5	H6	0.987139
O7	H8	0.980286
O7	H10	0.964511
O11	H12	0.978909
O13	H14	0.961759
O13	H15	0.976106
O16	H18	0.961874
O16	H17	0.990523
O19	H20	0.961574
O19	H21	0.979937

Solvation input


CPCM Dielectric	-0.06043854Eh
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	-534.00983031	Eh
Nuclear Repulsion	393.55006836	Eh
Electronic Energy	-927.55989866	Eh
One Electron Energy	-1520.03634342	Eh
Two Electron Energy	592.47644475	Eh
Potential Energy	-1064.67322581	Eh
Kinetic Energy	530.66339551	Eh
Virial Ratio	2.00630613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51006	-0.18374	-0.69380
y	-0.57099	-0.23805	-0.80903
z	-0.28529	0.14898	-0.13630
μ [Debye]			2.73107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00983031	Eh
Dispersion correction	-0.00759528	Eh
Final Single Point Energy	-533.95816378	Eh
CPCM Dielectric	-0.06043854	Eh
Nuclear Repulsion	393.55006836	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF5_orca
O	0.084599	1.171881	-1.751136
H	0.064985	0.237020	-2.033081
H	-0.615581	1.229720	-1.078423
H	1.411388	0.958560	-0.481616
O	-1.684466	1.139079	0.490041
H	-1.750353	0.163382	0.629122
O	-1.690351	-1.533329	0.827645
H	-0.727248	-1.686926	0.727934
H	-2.582287	1.477300	0.562381
H	-2.068701	-1.865901	0.006711
O	1.950255	0.719844	0.300703
H	1.471730	1.154011	1.036364
O	0.133535	-1.592765	-2.320271
H	0.894469	-1.712511	-2.897086
H	0.474953	-1.784806	-1.425849
O	0.983562	-1.771172	0.320893
H	1.408604	-0.877265	0.382044
H	1.601461	-2.400788	0.704554
O	0.306984	1.961079	2.191751
H	0.441895	2.892113	1.990525
H	-0.475800	1.714543	1.656230

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	0.972697
O1	H2	0.976649
H4	O11	0.979483
O5	H9	0.962138
O5	H6	0.987760
O7	H8	0.980358
O7	H10	0.963164
O11	H12	0.979124
O13	H14	0.962328
O13	H15	0.976441
O16	H18	0.961983
O16	H17	0.991700
O19	H20	0.962038
O19	H21	0.979956

Solvation input


CPCM Dielectric	-0.06051233Eh
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	-534.01004637	Eh
Nuclear Repulsion	393.88275694	Eh
Electronic Energy	-927.89280331	Eh
One Electron Energy	-1520.70002445	Eh
Two Electron Energy	592.80722114	Eh
Potential Energy	-1064.67301686	Eh
Kinetic Energy	530.66297049	Eh
Virial Ratio	2.00630735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51500	-0.18674	-0.70174
y	-0.57498	-0.23467	-0.80965
z	-0.28254	0.15833	-0.12421
μ [Debye]			2.74161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01004637	Eh
Dispersion correction	-0.0076079	Eh
Final Single Point Energy	-533.95819841	Eh
CPCM Dielectric	-0.06051233	Eh
Nuclear Repulsion	393.88275694	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF5_orca
O	0.082797	1.176716	-1.745198
H	0.064322	0.242815	-2.029975
H	-0.615569	1.232103	-1.069570
H	1.411204	0.955195	-0.482840
O	-1.686980	1.137534	0.482327
H	-1.754170	0.162313	0.627481
O	-1.686628	-1.527673	0.844115
H	-0.724671	-1.685138	0.738254
H	-2.585022	1.477654	0.546396
H	-2.073274	-1.870414	0.032746
O	1.948129	0.713169	0.299740
H	1.471949	1.147084	1.037007
O	0.141649	-1.588145	-2.324327
H	0.908214	-1.697459	-2.895075
H	0.477587	-1.781294	-1.427831
O	0.979823	-1.775293	0.313618
H	1.402724	-0.880059	0.382052
H	1.598824	-2.406193	0.693385
O	0.303594	1.957931	2.186038
H	0.447622	2.887506	1.982818
H	-0.478498	1.714709	1.648271

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	0.973271
O1	H2	0.976530
H4	O11	0.979437
O5	H9	0.962427
O5	H6	0.988251
O7	H8	0.980491
O7	H10	0.961918
O11	H12	0.979077
O13	H14	0.961938
O13	H15	0.976661
O16	H18	0.961988
O16	H17	0.992458
O19	H20	0.962368
O19	H21	0.979805

Solvation input


CPCM Dielectric	-0.06052683Eh
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	-534.01020071	Eh
Nuclear Repulsion	394.12897084	Eh
Electronic Energy	-928.13917155	Eh
One Electron Energy	-1521.19318471	Eh
Two Electron Energy	593.05401316	Eh
Potential Energy	-1064.67446228	Eh
Kinetic Energy	530.66426157	Eh
Virial Ratio	2.00630519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51067	-0.18876	-0.69943
y	-0.57405	-0.23440	-0.80844
z	-0.27427	0.16496	-0.10931
μ [Debye]			2.73137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01020071	Eh
Dispersion correction	-0.00761551	Eh
Final Single Point Energy	-533.95822055	Eh
CPCM Dielectric	-0.06052683	Eh
Nuclear Repulsion	394.12897084	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF5_orca
O	0.083660	1.180803	-1.741098
H	0.065747	0.248398	-2.030614
H	-0.615970	1.233136	-1.065886
H	1.411211	0.952880	-0.481971
O	-1.688364	1.136403	0.474569
H	-1.754794	0.162136	0.629518
O	-1.683897	-1.521947	0.861497
H	-0.723192	-1.683656	0.747789
H	-2.586565	1.477312	0.531296
H	-2.080737	-1.880308	0.060586
O	1.945184	0.708035	0.301655
H	1.469350	1.140637	1.039537
O	0.149174	-1.582785	-2.329973
H	0.921724	-1.682080	-2.894384
H	0.478448	-1.777630	-1.430966
O	0.974459	-1.779079	0.309236
H	1.403194	-0.886099	0.372425
H	1.594385	-2.411954	0.684444
O	0.299768	1.957626	2.182413
H	0.452344	2.885191	1.976430
H	-0.481508	1.716035	1.642933

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	0.973721
O1	H2	0.976483
H4	O11	0.979360
O5	H9	0.962394
O5	H6	0.988746
O7	H8	0.980833
O7	H10	0.962997
O11	H12	0.978791
O13	H14	0.961901
O13	H15	0.977036
O16	H18	0.962091
O16	H17	0.992582
O19	H20	0.962333
O19	H21	0.979692

Solvation input


CPCM Dielectric	-0.06054427Eh
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	-534.01030426	Eh
Nuclear Repulsion	394.24247354	Eh
Electronic Energy	-928.25277780	Eh
One Electron Energy	-1521.43227592	Eh
Two Electron Energy	593.17949812	Eh
Potential Energy	-1064.67306704	Eh
Kinetic Energy	530.66276278	Eh
Virial Ratio	2.00630823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50468	-0.19066	-0.69535
y	-0.58607	-0.23567	-0.82175
z	-0.27922	0.16955	-0.10967
μ [Debye]			2.75032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01030426	Eh
Dispersion correction	-0.00761673	Eh
Final Single Point Energy	-533.95823436	Eh
CPCM Dielectric	-0.06054427	Eh
Nuclear Repulsion	394.24247354	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF5_orca
O	0.083660	1.180803	-1.741098
H	0.065747	0.248398	-2.030614
H	-0.615970	1.233136	-1.065886
H	1.411211	0.952880	-0.481971
O	-1.688364	1.136403	0.474569
H	-1.754794	0.162136	0.629518
O	-1.683897	-1.521947	0.861497
H	-0.723192	-1.683656	0.747789
H	-2.586565	1.477312	0.531296
H	-2.080737	-1.880308	0.060586
O	1.945184	0.708035	0.301655
H	1.469350	1.140637	1.039537
O	0.149174	-1.582785	-2.329973
H	0.921724	-1.682080	-2.894384
H	0.478448	-1.777630	-1.430966
O	0.974459	-1.779079	0.309236
H	1.403194	-0.886099	0.372425
H	1.594385	-2.411954	0.684444
O	0.299768	1.957626	2.182413
H	0.452344	2.885191	1.976430
H	-0.481508	1.716035	1.642933

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	0.973721
O1	H2	0.976483
H4	O11	0.979360
O5	H9	0.962394
O5	H6	0.988746
O7	H8	0.980833
O7	H10	0.962997
O11	H12	0.978791
O13	H14	0.961901
O13	H15	0.977036
O16	H18	0.962091
O16	H17	0.992582
O19	H20	0.962333
O19	H21	0.979692

Solvation input


CPCM Dielectric	-0.06054426Eh
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	-534.01028982	Eh
Nuclear Repulsion	394.24247354	Eh
Electronic Energy	-928.25276336	Eh
One Electron Energy	-1521.43139103	Eh
Two Electron Energy	593.17862767	Eh
Potential Energy	-1064.67215452	Eh
Kinetic Energy	530.66186470	Eh
Virial Ratio	2.00630990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50468	-0.19084	-0.69553
y	-0.58607	-0.23560	-0.82168
z	-0.27922	0.16968	-0.10954
μ [Debye]			2.75044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01028982	Eh
Dispersion correction	-0.00761673	Eh
Final Single Point Energy	-533.95821991	Eh
CPCM Dielectric	-0.06054426	Eh
Nuclear Repulsion	394.24247354	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