/7H2O/7H2O-solo/water CONF13

Title:	/7H2O/7H2O-solo/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496023
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 CONF13_orca
O	-2.596941	1.186411	0.503657
H	-2.773000	1.272738	-0.438000
H	-1.707658	1.579785	0.619505
H	1.743227	1.268130	-1.684375
O	0.024280	1.979571	0.766803
H	0.334575	1.819883	-0.157171
O	-0.046749	-1.219545	-1.590614
H	-0.374276	-1.812333	-2.273650
H	0.270422	2.886403	0.974007
H	-0.651139	-1.319925	-0.810309
O	0.790090	1.386942	-1.749923
H	0.439959	0.473720	-1.801667
O	2.350577	-1.503536	-0.225363
H	1.556987	-1.493002	-0.794941
H	2.483187	-2.432471	-0.013857
O	-1.475189	-1.355609	0.658650
H	-0.698137	-1.139434	1.213697
H	-1.968886	-0.511043	0.617382
O	0.864612	-0.478266	1.944226
H	0.668836	0.428491	1.652019
H	1.453779	-0.829174	1.248947

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	0.979279
O1	H2	0.961856
H4	O11	0.962748
O5	H9	0.962218
O5	H6	0.987680
O7	H10	0.992088
O7	H8	0.961878
O11	H12	0.979410
O13	H15	0.961894
O13	H14	0.976891
O16	H18	0.979148
O16	H17	0.979091
O19	H20	0.972585
O19	H21	0.976559

Solvation input


CPCM Dielectric	-0.06288282Eh
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	-534.01019528	Eh
Nuclear Repulsion	395.36832028	Eh
Electronic Energy	-929.37851556	Eh
One Electron Energy	-1523.45786983	Eh
Two Electron Energy	594.07935428	Eh
Potential Energy	-1064.67612618	Eh
Kinetic Energy	530.66593090	Eh
Virial Ratio	2.00630201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79617	0.05424	0.85041
y	0.16633	0.17837	0.34470
z	-1.88387	-0.31420	-2.19807
μ [Debye]			6.05436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01019528	Eh
Dispersion correction	-0.00769378	Eh
Final Single Point Energy	-533.9582988	Eh
CPCM Dielectric	-0.06288282	Eh
Nuclear Repulsion	395.36832028	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF13_orca
O	-2.597915	1.186449	0.502771
H	-2.770554	1.274888	-0.439645
H	-1.708772	1.579305	0.622848
H	1.740489	1.275167	-1.690365
O	0.024669	1.978719	0.767569
H	0.331699	1.821182	-0.157705
O	-0.044294	-1.221922	-1.590259
H	-0.375016	-1.811983	-2.274298
H	0.270486	2.885473	0.975543
H	-0.651205	-1.317789	-0.811286
O	0.786256	1.387120	-1.750984
H	0.442374	0.471528	-1.800483
O	2.353959	-1.506335	-0.225064
H	1.561202	-1.491278	-0.796357
H	2.475473	-2.435097	-0.006445
O	-1.474933	-1.355652	0.659249
H	-0.697632	-1.138117	1.213235
H	-1.969588	-0.511490	0.616731
O	0.867249	-0.479289	1.944353
H	0.669376	0.426970	1.651692
H	1.455237	-0.830109	1.247928

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	0.979454
O1	H2	0.962171
H4	O11	0.962688
O5	H9	0.962228
O5	H6	0.987531
O7	H10	0.992134
O7	H8	0.962007
O11	H12	0.979292
O13	H15	0.961852
O13	H14	0.977275
O16	H18	0.979337
O16	H17	0.978989
O19	H20	0.972682
O19	H21	0.976633

Solvation input


CPCM Dielectric	-0.06299040Eh
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	-534.01011951	Eh
Nuclear Repulsion	395.25502275	Eh
Electronic Energy	-929.26514225	Eh
One Electron Energy	-1523.22442736	Eh
Two Electron Energy	593.95928511	Eh
Potential Energy	-1064.67216730	Eh
Kinetic Energy	530.66204779	Eh
Virial Ratio	2.00630924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78541	0.05321	0.83861
y	0.18351	0.17829	0.36180
z	-1.88436	-0.31471	-2.19907
μ [Debye]			6.05251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01011951	Eh
Dispersion correction	-0.00769082	Eh
Final Single Point Energy	-533.95825739	Eh
CPCM Dielectric	-0.0629904	Eh
Nuclear Repulsion	395.25502275	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF13_orca
O	-2.598122	1.187587	0.502586
H	-2.771657	1.274955	-0.439769
H	-1.708809	1.580328	0.621021
H	1.738332	1.276489	-1.692459
O	0.024614	1.978532	0.768077
H	0.333509	1.820346	-0.156425
O	-0.043895	-1.220820	-1.591002
H	-0.373528	-1.811134	-2.275355
H	0.270741	2.885151	0.976241
H	-0.648039	-1.321654	-0.810626
O	0.784158	1.388817	-1.752267
H	0.439545	0.473411	-1.800962
O	2.353135	-1.506942	-0.223567
H	1.560226	-1.493710	-0.794585
H	2.476725	-2.435547	-0.005659
O	-1.475492	-1.354804	0.658743
H	-0.698135	-1.138855	1.213196
H	-1.969245	-0.510140	0.616823
O	0.867141	-0.479560	1.944521
H	0.671513	0.426942	1.651164
H	1.455847	-0.831652	1.249334

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	0.979362
O1	H2	0.962175
H4	O11	0.962623
O5	H9	0.962221
O5	H6	0.987493
O7	H10	0.992040
O7	H8	0.962012
O11	H12	0.979335
O13	H15	0.961803
O13	H14	0.977211
O16	H18	0.979289
O16	H17	0.978946
O19	H20	0.972664
O19	H21	0.976641

Solvation input


CPCM Dielectric	-0.06298792Eh
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	-534.01019260	Eh
Nuclear Repulsion	395.22601413	Eh
Electronic Energy	-929.23620673	Eh
One Electron Energy	-1523.17093448	Eh
Two Electron Energy	593.93472775	Eh
Potential Energy	-1064.67419226	Eh
Kinetic Energy	530.66399966	Eh
Virial Ratio	2.00630567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79403	0.05393	0.84796
y	0.17422	0.17782	0.35204
z	-1.88300	-0.31479	-2.19780
μ [Debye]			6.05422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0101926	Eh
Dispersion correction	-0.00768864	Eh
Final Single Point Energy	-533.95834004	Eh
CPCM Dielectric	-0.06298792	Eh
Nuclear Repulsion	395.22601413	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF13_orca
O	-2.598047	1.187946	0.502161
H	-2.771288	1.275919	-0.440074
H	-1.708889	1.580722	0.620806
H	1.735401	1.279265	-1.694194
O	0.025249	1.977635	0.768807
H	0.331874	1.820364	-0.156594
O	-0.041433	-1.221312	-1.590968
H	-0.371740	-1.811240	-2.275280
H	0.271368	2.884232	0.977061
H	-0.647923	-1.318773	-0.812170
O	0.781086	1.390170	-1.754041
H	0.437510	0.474314	-1.802891
O	2.353262	-1.509282	-0.221511
H	1.560983	-1.495795	-0.793106
H	2.475841	-2.438042	-0.003584
O	-1.474947	-1.354392	0.658120
H	-0.698031	-1.138761	1.213221
H	-1.969254	-0.510110	0.616988
O	0.868411	-0.480164	1.944870
H	0.672108	0.426384	1.652221
H	1.457024	-0.831336	1.249189

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	0.979261
O1	H2	0.962060
H4	O11	0.962600
O5	H9	0.962217
O5	H6	0.987482
O7	H10	0.991895
O7	H8	0.961977
O11	H12	0.979399
O13	H15	0.961828
O13	H14	0.977041
O16	H18	0.979205
O16	H17	0.978893
O19	H20	0.972629
O19	H21	0.976606

Solvation input


CPCM Dielectric	-0.06299656Eh
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	-534.01016729	Eh
Nuclear Repulsion	395.19204427	Eh
Electronic Energy	-929.20221157	Eh
One Electron Energy	-1523.10320758	Eh
Two Electron Energy	593.90099601	Eh
Potential Energy	-1064.67505523	Eh
Kinetic Energy	530.66488794	Eh
Virial Ratio	2.00630394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78893	0.05345	0.84238
y	0.17974	0.17777	0.35751
z	-1.88387	-0.31559	-2.19945
μ [Debye]			6.05514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01016729	Eh
Dispersion correction	-0.00768686	Eh
Final Single Point Energy	-533.95832495	Eh
CPCM Dielectric	-0.06299656	Eh
Nuclear Repulsion	395.19204427	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF13_orca
O	-2.598850	1.189225	0.500724
H	-2.768802	1.278612	-0.441901
H	-1.709832	1.581156	0.622589
H	1.727574	1.288645	-1.703143
O	0.025834	1.976170	0.770459
H	0.329820	1.820633	-0.155946
O	-0.037273	-1.221357	-1.590685
H	-0.368254	-1.809469	-2.276220
H	0.272271	2.882492	0.979513
H	-0.643683	-1.320355	-0.812359
O	0.772238	1.393977	-1.757435
H	0.433358	0.476262	-1.804947
O	2.354905	-1.515413	-0.217452
H	1.564446	-1.498114	-0.791389
H	2.469080	-2.444481	0.004529
O	-1.474238	-1.353634	0.658075
H	-0.697375	-1.136817	1.212515
H	-1.968127	-0.509390	0.613636
O	0.871709	-0.480857	1.946434
H	0.675217	0.424909	1.651711
H	1.458554	-0.834443	1.250331

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	0.979190
O1	H2	0.961985
H4	O11	0.962657
O5	H9	0.962213
O5	H6	0.987333
O7	H10	0.991627
O7	H8	0.961968
O11	H12	0.979438
O13	H15	0.962018
O13	H14	0.977000
O16	H18	0.979106
O16	H17	0.978739
O19	H20	0.972565
O19	H21	0.976714

Solvation input


CPCM Dielectric	-0.06318216Eh
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	-534.01010093	Eh
Nuclear Repulsion	395.05625190	Eh
Electronic Energy	-929.06635283	Eh
One Electron Energy	-1522.82548523	Eh
Two Electron Energy	593.75913240	Eh
Potential Energy	-1064.67443501	Eh
Kinetic Energy	530.66433408	Eh
Virial Ratio	2.00630486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78708	0.05288	0.83996
y	0.18596	0.17710	0.36306
z	-1.89056	-0.31718	-2.20774
μ [Debye]			6.07455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01010093	Eh
Dispersion correction	-0.00768196	Eh
Final Single Point Energy	-533.9583001	Eh
CPCM Dielectric	-0.06318216	Eh
Nuclear Repulsion	395.0562519	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF13_orca
O	-2.598322	1.188923	0.501479
H	-2.770304	1.277053	-0.441030
H	-1.709063	1.581142	0.621396
H	1.730423	1.284253	-1.699466
O	0.025804	1.976923	0.769302
H	0.330938	1.821013	-0.156690
O	-0.039086	-1.220759	-1.591158
H	-0.369518	-1.810198	-2.275849
H	0.271861	2.883393	0.978189
H	-0.645892	-1.318416	-0.812753
O	0.775684	1.392884	-1.756367
H	0.434325	0.476203	-1.804002
O	2.354159	-1.513217	-0.218990
H	1.562114	-1.498344	-0.791048
H	2.473626	-2.441879	0.001252
O	-1.474287	-1.354038	0.657599
H	-0.697055	-1.138515	1.212145
H	-1.968135	-0.509543	0.615899
O	0.869742	-0.480899	1.946134
H	0.673520	0.425277	1.652265
H	1.458032	-0.833509	1.250726

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	0.979284
O1	H2	0.962116
H4	O11	0.962582
O5	H9	0.962219
O5	H6	0.987358
O7	H10	0.991799
O7	H8	0.961990
O11	H12	0.979336
O13	H15	0.961869
O13	H14	0.977142
O16	H18	0.979182
O16	H17	0.978806
O19	H20	0.972634
O19	H21	0.976735

Solvation input


CPCM Dielectric	-0.06308478Eh
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	-534.01014249	Eh
Nuclear Repulsion	395.10388524	Eh
Electronic Energy	-929.11402773	Eh
One Electron Energy	-1522.92417814	Eh
Two Electron Energy	593.81015041	Eh
Potential Energy	-1064.67467961	Eh
Kinetic Energy	530.66453712	Eh
Virial Ratio	2.00630456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78865	0.05344	0.84209
y	0.18170	0.17702	0.35873
z	-1.88527	-0.31653	-2.20180
μ [Debye]			6.06085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01014249	Eh
Dispersion correction	-0.00768357	Eh
Final Single Point Energy	-533.95832752	Eh
CPCM Dielectric	-0.06308478	Eh
Nuclear Repulsion	395.10388524	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF13_orca
O	-2.598088	1.189321	0.501119
H	-2.770027	1.277897	-0.441377
H	-1.708907	1.581585	0.621261
H	1.727114	1.288773	-1.703218
O	0.026341	1.976502	0.769861
H	0.329716	1.821195	-0.156789
O	-0.037132	-1.220816	-1.591285
H	-0.368162	-1.809250	-2.276579
H	0.272706	2.882882	0.978764
H	-0.644236	-1.318552	-0.813183
O	0.771861	1.394250	-1.757732
H	0.433503	0.476407	-1.804691
O	2.354345	-1.515833	-0.216825
H	1.563651	-1.499550	-0.790765
H	2.471595	-2.444635	0.003915
O	-1.473746	-1.353623	0.656806
H	-0.697486	-1.138903	1.212961
H	-1.967781	-0.509242	0.615828
O	0.869973	-0.481472	1.946512
H	0.674692	0.425012	1.652960
H	1.458637	-0.834199	1.251493

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	0.979259
O1	H2	0.962137
H4	O11	0.962603
O5	H9	0.962217
O5	H6	0.987338
O7	H10	0.991751
O7	H8	0.962010
O11	H12	0.979350
O13	H15	0.961846
O13	H14	0.977174
O16	H18	0.979147
O16	H17	0.978771
O19	H20	0.972636
O19	H21	0.976726

Solvation input


CPCM Dielectric	-0.06305929Eh
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	-534.01013685	Eh
Nuclear Repulsion	395.07153988	Eh
Electronic Energy	-929.08167673	Eh
One Electron Energy	-1522.86412190	Eh
Two Electron Energy	593.78244517	Eh
Potential Energy	-1064.67478446	Eh
Kinetic Energy	530.66464761	Eh
Virial Ratio	2.00630434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78900	0.05326	0.84226
y	0.18542	0.17674	0.36216
z	-1.88641	-0.31682	-2.20323
μ [Debye]			6.06568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01013685	Eh
Dispersion correction	-0.00768112	Eh
Final Single Point Energy	-533.95833037	Eh
CPCM Dielectric	-0.06305929	Eh
Nuclear Repulsion	395.07153988	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF13_orca
O	-2.598088	1.189321	0.501119
H	-2.770027	1.277897	-0.441377
H	-1.708907	1.581585	0.621261
H	1.727114	1.288773	-1.703218
O	0.026341	1.976502	0.769861
H	0.329716	1.821195	-0.156789
O	-0.037132	-1.220816	-1.591285
H	-0.368162	-1.809250	-2.276579
H	0.272706	2.882882	0.978764
H	-0.644236	-1.318552	-0.813183
O	0.771861	1.394250	-1.757732
H	0.433503	0.476407	-1.804691
O	2.354345	-1.515833	-0.216825
H	1.563651	-1.499550	-0.790765
H	2.471595	-2.444635	0.003915
O	-1.473746	-1.353623	0.656806
H	-0.697486	-1.138903	1.212961
H	-1.967781	-0.509242	0.615828
O	0.869973	-0.481472	1.946512
H	0.674692	0.425012	1.652960
H	1.458637	-0.834199	1.251493

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	0.979259
O1	H2	0.962137
H4	O11	0.962603
O5	H9	0.962217
O5	H6	0.987338
O7	H10	0.991751
O7	H8	0.962010
O11	H12	0.979350
O13	H15	0.961846
O13	H14	0.977174
O16	H18	0.979147
O16	H17	0.978771
O19	H20	0.972636
O19	H21	0.976726

Solvation input


CPCM Dielectric	-0.06306435Eh
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	-534.01013724	Eh
Nuclear Repulsion	395.07153988	Eh
Electronic Energy	-929.08167712	Eh
One Electron Energy	-1522.86394978	Eh
Two Electron Energy	593.78227266	Eh
Potential Energy	-1064.67474670	Eh
Kinetic Energy	530.66460946	Eh
Virial Ratio	2.00630441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78900	0.05335	0.84235
y	0.18542	0.17645	0.36187
z	-1.88641	-0.31681	-2.20322
μ [Debye]			6.06563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01013724	Eh
Dispersion correction	-0.00768112	Eh
Final Single Point Energy	-533.95833076	Eh
CPCM Dielectric	-0.06306435	Eh
Nuclear Repulsion	395.07153988	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