/7H2O/7H2O-solo/water CONF128

Title:	/7H2O/7H2O-solo/water CONF128_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496021
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 CONF128_orca
O	-0.275687	-0.295911	-0.195571
H	0.589808	-0.477837	0.237831
H	-0.399002	0.679802	-0.125741
H	2.610888	-0.952606	-0.090420
O	-2.682021	1.767660	1.991644
H	-2.597956	0.792946	1.891740
O	-2.278582	-0.906322	1.574562
H	-1.551618	-0.777625	0.926384
H	-3.498954	1.990205	1.535818
H	-1.843829	-1.225818	2.371000
O	2.218491	-0.798507	0.798045
H	2.204817	-1.664911	1.213965
O	3.106777	-1.175836	-1.758860
H	2.221837	-1.083584	-2.177548
H	3.567487	-0.362800	-1.983749
O	0.563564	-0.882120	-2.730283
H	0.268624	-1.781528	-2.905488
H	0.182339	-0.663664	-1.850873
O	-0.729604	2.365219	0.183736
H	0.042779	2.639218	0.687194
H	-1.434235	2.230226	0.857016

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	0.985951
O1	H2	0.984894
H4	O11	0.983408
O5	H6	0.983420
O5	H9	0.961604
O7	H8	0.982433
O7	H10	0.961978
O11	H12	0.961162
O13	H14	0.983325
O13	H15	0.961174
O16	H18	0.983065
O16	H17	0.962612
O19	H20	0.961832
O19	H21	0.983887

Solvation input


CPCM Dielectric	-0.06231455Eh
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	-534.00565139	Eh
Nuclear Repulsion	364.77268959	Eh
Electronic Energy	-898.77834098	Eh
One Electron Energy	-1462.58185410	Eh
Two Electron Energy	563.80351312	Eh
Potential Energy	-1064.69107134	Eh
Kinetic Energy	530.68541995	Eh
Virial Ratio	2.00625650

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43042	-0.00045	0.42997
y	-0.67117	-0.00995	-0.68112
z	0.71632	0.02289	0.73920
μ [Debye]			2.77885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00565139	Eh
Dispersion correction	-0.00654651	Eh
Final Single Point Energy	-533.95664668	Eh
CPCM Dielectric	-0.06231455	Eh
Nuclear Repulsion	364.77268959	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF128_orca
O	-0.276168	-0.295397	-0.197208
H	0.589282	-0.477736	0.236187
H	-0.398817	0.679937	-0.124534
H	2.613256	-0.952584	-0.088587
O	-2.682024	1.767861	1.992055
H	-2.596722	0.793222	1.892670
O	-2.275120	-0.904900	1.575127
H	-1.549598	-0.777520	0.925238
H	-3.502010	1.987215	1.539225
H	-1.836498	-1.223189	2.369904
O	2.217663	-0.800174	0.799036
H	2.195575	-1.670041	1.209076
O	3.107674	-1.177692	-1.757320
H	2.223856	-1.081589	-2.177268
H	3.570889	-0.364918	-1.981713
O	0.566181	-0.884194	-2.729635
H	0.266131	-1.781637	-2.903765
H	0.180978	-0.660918	-1.853235
O	-0.732011	2.364875	0.182348
H	0.038967	2.644374	0.685504
H	-1.435561	2.231213	0.857296

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	0.985698
O1	H2	0.984928
H4	O11	0.983665
O5	H6	0.983400
O5	H9	0.962054
O7	H8	0.982326
O7	H10	0.961960
O11	H12	0.961920
O13	H14	0.983222
O13	H15	0.962041
O16	H18	0.983011
O16	H17	0.962162
O19	H20	0.962129
O19	H21	0.984075

Solvation input


CPCM Dielectric	-0.06229735Eh
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	-534.00576590	Eh
Nuclear Repulsion	364.79991723	Eh
Electronic Energy	-898.80568314	Eh
One Electron Energy	-1462.64322662	Eh
Two Electron Energy	563.83754349	Eh
Potential Energy	-1064.69175146	Eh
Kinetic Energy	530.68598556	Eh
Virial Ratio	2.00625564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42229	-0.00170	0.42059
y	-0.66167	-0.00969	-0.67135
z	0.71350	0.02211	0.73561
μ [Debye]			2.74789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0057659	Eh
Dispersion correction	-0.00654745	Eh
Final Single Point Energy	-533.95674165	Eh
CPCM Dielectric	-0.06229735	Eh
Nuclear Repulsion	364.79991723	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF128_orca
O	-0.277599	-0.293096	-0.198988
H	0.588140	-0.473495	0.234570
H	-0.400733	0.682144	-0.127182
H	2.609310	-0.960986	-0.089736
O	-2.682109	1.767230	1.995016
H	-2.596664	0.792849	1.893013
O	-2.270358	-0.903538	1.574688
H	-1.543194	-0.774793	0.927013
H	-3.502309	1.986064	1.541591
H	-1.830581	-1.221028	2.369220
O	2.214654	-0.802495	0.797403
H	2.191375	-1.671437	1.210437
O	3.110756	-1.179253	-1.756609
H	2.226117	-1.086436	-2.175857
H	3.569250	-0.363074	-1.980793
O	0.567500	-0.882381	-2.729406
H	0.269994	-1.779539	-2.907827
H	0.182319	-0.666010	-1.851510
O	-0.735522	2.367585	0.181465
H	0.034646	2.645138	0.687276
H	-1.439077	2.232780	0.856615

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	0.985602
O1	H2	0.984896
H4	O11	0.983813
O5	H6	0.983425
O5	H9	0.962398
O7	H8	0.982255
O7	H10	0.962021
O11	H12	0.962392
O13	H14	0.983346
O13	H15	0.962613
O16	H18	0.982793
O16	H17	0.961892
O19	H20	0.962309
O19	H21	0.984373

Solvation input


CPCM Dielectric	-0.06245082Eh
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	-534.00581460	Eh
Nuclear Repulsion	364.82252927	Eh
Electronic Energy	-898.82834386	Eh
One Electron Energy	-1462.68004863	Eh
Two Electron Energy	563.85170476	Eh
Potential Energy	-1064.69022009	Eh
Kinetic Energy	530.68440549	Eh
Virial Ratio	2.00625873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41947	0.00099	0.42046
y	-0.67082	-0.00988	-0.68070
z	0.71557	0.02036	0.73593
μ [Debye]			2.76313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0058146	Eh
Dispersion correction	-0.00654987	Eh
Final Single Point Energy	-533.95676823	Eh
CPCM Dielectric	-0.06245082	Eh
Nuclear Repulsion	364.82252927	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF128_orca
O	-0.278729	-0.291031	-0.201772
H	0.586282	-0.472418	0.232883
H	-0.401388	0.684301	-0.129192
H	2.607542	-0.960344	-0.088551
O	-2.682602	1.767192	1.997659
H	-2.594194	0.792875	1.896067
O	-2.265569	-0.902295	1.576035
H	-1.541368	-0.772089	0.924774
H	-3.503747	1.982599	1.544403
H	-1.820423	-1.218441	2.368281
O	2.210312	-0.805941	0.798273
H	2.185829	-1.677089	1.206288
O	3.112075	-1.182055	-1.754078
H	2.228051	-1.088458	-2.174533
H	3.570982	-0.366386	-1.978614
O	0.569940	-0.882846	-2.731061
H	0.270907	-1.780214	-2.906452
H	0.185021	-0.662798	-1.853893
O	-0.739690	2.369734	0.180574
H	0.029528	2.648254	0.687293
H	-1.442847	2.233683	0.856008

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	0.985690
O1	H2	0.984921
H4	O11	0.983915
O5	H6	0.983580
O5	H9	0.962351
O7	H8	0.982630
O7	H10	0.962163
O11	H12	0.962276
O13	H14	0.983383
O13	H15	0.962459
O16	H18	0.982857
O16	H17	0.962004
O19	H20	0.962307
O19	H21	0.984455

Solvation input


CPCM Dielectric	-0.06249457Eh
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	-534.00581599	Eh
Nuclear Repulsion	364.82273782	Eh
Electronic Energy	-898.82855381	Eh
One Electron Energy	-1462.67296027	Eh
Two Electron Energy	563.84440647	Eh
Potential Energy	-1064.69011885	Eh
Kinetic Energy	530.68430286	Eh
Virial Ratio	2.00625892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42342	0.00222	0.42564
y	-0.66759	-0.01060	-0.67818
z	0.71042	0.01948	0.72991
μ [Debye]			2.75391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00581599	Eh
Dispersion correction	-0.00655191	Eh
Final Single Point Energy	-533.9567606	Eh
CPCM Dielectric	-0.06249457	Eh
Nuclear Repulsion	364.82273782	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF128_orca
O	-0.278652	-0.288037	-0.205447
H	0.586311	-0.469794	0.229414
H	-0.403017	0.687069	-0.131855
H	2.605737	-0.967277	-0.088151
O	-2.682362	1.765541	2.001442
H	-2.592751	0.791406	1.897965
O	-2.258307	-0.901226	1.576411
H	-1.533653	-0.770437	0.925131
H	-3.505594	1.980448	1.552217
H	-1.813591	-1.215955	2.369521
O	2.208126	-0.808195	0.797582
H	2.173595	-1.678613	1.205954
O	3.113575	-1.186909	-1.752817
H	2.230711	-1.087932	-2.174079
H	3.575148	-0.371949	-1.972662
O	0.574647	-0.883436	-2.732349
H	0.271836	-1.779520	-2.909502
H	0.185370	-0.660459	-1.857711
O	-0.746504	2.371466	0.179264
H	0.022591	2.655104	0.683225
H	-1.447307	2.234959	0.856840

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	0.985756
O1	H2	0.985038
H4	O11	0.983832
O5	H6	0.983706
O5	H9	0.962133
O7	H8	0.983054
O7	H10	0.962211
O11	H12	0.962075
O13	H14	0.983213
O13	H15	0.962051
O16	H18	0.982979
O16	H17	0.962312
O19	H20	0.962255
O19	H21	0.984311

Solvation input


CPCM Dielectric	-0.06248334Eh
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	-534.00583272	Eh
Nuclear Repulsion	364.85051238	Eh
Electronic Energy	-898.85634510	Eh
One Electron Energy	-1462.72862456	Eh
Two Electron Energy	563.87227946	Eh
Potential Energy	-1064.69160009	Eh
Kinetic Energy	530.68576738	Eh
Virial Ratio	2.00625618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41147	0.00314	0.41461
y	-0.65870	-0.01121	-0.66991
z	0.71428	0.01761	0.73188
μ [Debye]			2.73327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00583272	Eh
Dispersion correction	-0.00655282	Eh
Final Single Point Energy	-533.95675563	Eh
CPCM Dielectric	-0.06248334	Eh
Nuclear Repulsion	364.85051238	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF128_orca
O	-0.279356	-0.282111	-0.210740
H	0.584914	-0.465757	0.225037
H	-0.405083	0.692595	-0.135393
H	2.604553	-0.970441	-0.085220
O	-2.682064	1.763676	2.006760
H	-2.588072	0.789802	1.903550
O	-2.248010	-0.899587	1.579163
H	-1.528079	-0.767400	0.922344
H	-3.508763	1.975117	1.562377
H	-1.798741	-1.212638	2.370321
O	2.202093	-0.812440	0.798474
H	2.157081	-1.684099	1.203225
O	3.115831	-1.193527	-1.748257
H	2.234196	-1.096359	-2.172469
H	3.577704	-0.378740	-1.967688
O	0.581746	-0.882206	-2.734453
H	0.275497	-1.776216	-2.916573
H	0.187599	-0.659516	-1.861980
O	-0.755372	2.375365	0.177175
H	0.013237	2.663512	0.679246
H	-1.455009	2.237252	0.855489

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	0.985665
O1	H2	0.985185
H4	O11	0.983795
O5	H6	0.983828
O5	H9	0.962089
O7	H8	0.983456
O7	H10	0.962172
O11	H12	0.962101
O13	H14	0.983198
O13	H15	0.961953
O16	H18	0.982930
O16	H17	0.962398
O19	H20	0.962218
O19	H21	0.984214

Solvation input


CPCM Dielectric	-0.06244371Eh
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	-534.00589133	Eh
Nuclear Repulsion	364.87572986	Eh
Electronic Energy	-898.88162120	Eh
One Electron Energy	-1462.78137203	Eh
Two Electron Energy	563.89975083	Eh
Potential Energy	-1064.69168252	Eh
Kinetic Energy	530.68579119	Eh
Virial Ratio	2.00625624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40061	0.00519	0.40581
y	-0.65859	-0.01221	-0.67080
z	0.70420	0.01573	0.71993
μ [Debye]			2.70549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00589133	Eh
Dispersion correction	-0.00655423	Eh
Final Single Point Energy	-533.95679328	Eh
CPCM Dielectric	-0.06244371	Eh
Nuclear Repulsion	364.87572986	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF128_orca
O	-0.280488	-0.272505	-0.220190
H	0.582738	-0.456373	0.217796
H	-0.409738	0.701492	-0.142677
H	2.598667	-0.977842	-0.082073
O	-2.682233	1.759383	2.016021
H	-2.581287	0.786408	1.909459
O	-2.232205	-0.899060	1.582787
H	-1.517996	-0.761355	0.920722
H	-3.513211	1.966824	1.577499
H	-1.776415	-1.208345	2.371556
O	2.192167	-0.818907	0.799656
H	2.133286	-1.691692	1.200760
O	3.117382	-1.205363	-1.742595
H	2.237635	-1.101756	-2.169869
H	3.585862	-0.392776	-1.958023
O	0.590241	-0.881710	-2.741397
H	0.280341	-1.774851	-2.919372
H	0.195726	-0.651862	-1.871138
O	-0.769711	2.382098	0.174024
H	-0.000195	2.676192	0.671271
H	-1.464674	2.238317	0.856166

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	0.985588
O1	H2	0.985291
H4	O11	0.983844
O5	H6	0.983985
O5	H9	0.962215
O7	H8	0.983558
O7	H10	0.962059
O11	H12	0.962344
O13	H14	0.983490
O13	H15	0.962383
O16	H18	0.982763
O16	H17	0.961984
O19	H20	0.962237
O19	H21	0.984360

Solvation input


CPCM Dielectric	-0.06257889Eh
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	-534.00591368	Eh
Nuclear Repulsion	364.85169594	Eh
Electronic Energy	-898.85760962	Eh
One Electron Energy	-1462.72128087	Eh
Two Electron Energy	563.86367125	Eh
Potential Energy	-1064.68985493	Eh
Kinetic Energy	530.68394124	Eh
Virial Ratio	2.00625979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39989	0.00794	0.40783
y	-0.64549	-0.01431	-0.65979
z	0.70373	0.01311	0.71685
μ [Debye]			2.68460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00591368	Eh
Dispersion correction	-0.00655693	Eh
Final Single Point Energy	-533.95680416	Eh
CPCM Dielectric	-0.06257889	Eh
Nuclear Repulsion	364.85169594	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF128_orca
O	-0.280488	-0.272505	-0.220190
H	0.582738	-0.456373	0.217796
H	-0.409738	0.701492	-0.142677
H	2.598667	-0.977842	-0.082073
O	-2.682233	1.759383	2.016021
H	-2.581287	0.786408	1.909459
O	-2.232205	-0.899060	1.582787
H	-1.517996	-0.761355	0.920722
H	-3.513211	1.966824	1.577499
H	-1.776415	-1.208345	2.371556
O	2.192167	-0.818907	0.799656
H	2.133286	-1.691692	1.200760
O	3.117382	-1.205363	-1.742595
H	2.237635	-1.101756	-2.169869
H	3.585862	-0.392776	-1.958023
O	0.590241	-0.881710	-2.741397
H	0.280341	-1.774851	-2.919372
H	0.195726	-0.651862	-1.871138
O	-0.769711	2.382098	0.174024
H	-0.000195	2.676192	0.671271
H	-1.464674	2.238317	0.856166

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	0.985588
O1	H2	0.985291
H4	O11	0.983844
O5	H6	0.983985
O5	H9	0.962215
O7	H8	0.983558
O7	H10	0.962059
O11	H12	0.962344
O13	H14	0.983490
O13	H15	0.962383
O16	H18	0.982763
O16	H17	0.961984
O19	H20	0.962237
O19	H21	0.984360

Solvation input


CPCM Dielectric	-0.06257865Eh
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	-534.00590285	Eh
Nuclear Repulsion	364.85169594	Eh
Electronic Energy	-898.85759879	Eh
One Electron Energy	-1462.72070569	Eh
Two Electron Energy	563.86310690	Eh
Potential Energy	-1064.68916679	Eh
Kinetic Energy	530.68326395	Eh
Virial Ratio	2.00626106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39989	0.00808	0.40797
y	-0.64549	-0.01444	-0.65993
z	0.70373	0.01311	0.71685
μ [Debye]			2.68495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00590285	Eh
Dispersion correction	-0.00655693	Eh
Final Single Point Energy	-533.95679332	Eh
CPCM Dielectric	-0.06257865	Eh
Nuclear Repulsion	364.85169594	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