/7H2O/7H2O-solo/water CONF144

Title:	/7H2O/7H2O-solo/water CONF144_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496035
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 CONF144_orca
O	-0.656651	0.849631	-1.583351
H	-0.651735	1.585640	-0.915419
H	-1.247948	1.133774	-2.281708
H	3.290065	-1.238254	0.411545
O	0.411553	-2.429123	1.139841
H	0.336580	-3.375095	1.010074
O	-1.701246	-0.874922	0.395000
H	-1.327856	-0.420026	-0.375757
H	1.228323	-2.152739	0.673809
H	-0.988414	-1.452209	0.730695
O	2.656045	-1.662337	-0.168603
H	2.417152	-0.992353	-0.844061
O	1.945575	0.185856	-2.012262
H	1.969358	-0.176756	-2.899149
H	1.014094	0.428403	-1.837174
O	-1.960086	1.192085	2.027147
H	-2.895729	1.301169	2.200271
H	-1.876798	0.353802	1.501721
O	-0.708325	2.728723	0.265943
H	0.151282	2.919197	0.644902
H	-1.209860	2.245557	0.968858

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	0.993915
O1	H3	0.958161
H4	O11	0.958332
O5	H9	0.980147
O5	H6	0.957770
O7	H10	0.976771
O7	H8	0.969751
O11	H12	0.980914
O13	H15	0.978336
O13	H14	0.958448
O16	H17	0.957757
O16	H18	0.992838
O19	H21	0.989483
O19	H20	0.958548

Solvation input


CPCM Dielectric	-0.05622005Eh
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	-534.00303252	Eh
Nuclear Repulsion	371.80558934	Eh
Electronic Energy	-905.80862186	Eh
One Electron Energy	-1477.31354754	Eh
Two Electron Energy	571.50492568	Eh
Potential Energy	-1064.77182554	Eh
Kinetic Energy	530.76879302	Eh
Virial Ratio	2.00609350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19542	0.07116	0.26659
y	0.15006	0.14272	0.29278
z	-0.94791	-0.16757	-1.11548
μ [Debye]			3.00866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00303252	Eh
Dispersion correction	-0.0064645	Eh
Final Single Point Energy	-533.95422239	Eh
CPCM Dielectric	-0.05622005	Eh
Nuclear Repulsion	371.80558934	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF144_orca
O	-0.648747	0.843625	-1.557446
H	-0.657833	1.602675	-0.914988
H	-1.221485	1.110766	-2.283985
H	3.270515	-1.241275	0.413524
O	0.433219	-2.423859	1.182669
H	0.326252	-3.362317	0.995949
O	-1.708908	-0.903820	0.401473
H	-1.376483	-0.405291	-0.367600
H	1.232617	-2.146316	0.681641
H	-0.958309	-1.467333	0.688650
O	2.654532	-1.674335	-0.184242
H	2.407923	-0.991105	-0.847170
O	1.953684	0.194792	-2.014018
H	1.986460	-0.190036	-2.894006
H	1.016089	0.442733	-1.872733
O	-1.945800	1.170359	2.055290
H	-2.886353	1.327502	2.190450
H	-1.898158	0.358054	1.484509
O	-0.729386	2.750512	0.278274
H	0.150916	2.911385	0.632882
H	-1.205371	2.243308	0.983182

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	0.962939
O1	H2	0.994481
H4	O11	0.961405
O5	H9	0.983411
O5	H6	0.962813
O7	H10	0.981538
O7	H8	0.974941
O11	H12	0.983409
O13	H15	0.980062
O13	H14	0.961013
O16	H17	0.963121
O16	H18	0.993932
O19	H21	0.990310
O19	H20	0.962579

Solvation input


CPCM Dielectric	-0.05867333Eh
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	-534.00474973	Eh
Nuclear Repulsion	370.77736176	Eh
Electronic Energy	-904.78211150	Eh
One Electron Energy	-1475.21206639	Eh
Two Electron Energy	570.42995490	Eh
Potential Energy	-1064.69205349	Eh
Kinetic Energy	530.68730376	Eh
Virial Ratio	2.00625123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14116	0.08076	0.22192
y	0.23156	0.15135	0.38291
z	-1.19335	-0.17359	-1.36694
μ [Debye]			3.65205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00474973	Eh
Dispersion correction	-0.00644826	Eh
Final Single Point Energy	-533.95598658	Eh
CPCM Dielectric	-0.05867333	Eh
Nuclear Repulsion	370.77736176	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF144_orca
O	-0.639169	0.834428	-1.528903
H	-0.663526	1.609970	-0.906375
H	-1.186065	1.089948	-2.282908
H	3.238020	-1.242538	0.412415
O	0.447701	-2.410911	1.217436
H	0.302000	-3.336860	0.971167
O	-1.713822	-0.927791	0.401097
H	-1.399108	-0.399952	-0.359026
H	1.236101	-2.139914	0.690914
H	-0.935862	-1.469087	0.670206
O	2.644234	-1.684072	-0.204889
H	2.395500	-0.989047	-0.857632
O	1.964275	0.212637	-2.019244
H	1.998404	-0.205475	-2.886763
H	1.018211	0.444737	-1.893873
O	-1.933849	1.150381	2.074943
H	-2.880886	1.338555	2.150950
H	-1.883678	0.342576	1.502568
O	-0.754670	2.777666	0.288430
H	0.145166	2.905601	0.615880
H	-1.203607	2.249174	0.995900

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	0.965872
O1	H2	0.994786
H4	O11	0.963638
O5	H9	0.986022
O5	H6	0.969154
O7	H10	0.985212
O7	H8	0.977469
O11	H12	0.985394
O13	H15	0.982153
O13	H14	0.963624
O16	H17	0.968538
O16	H18	0.991302
O19	H21	0.990637
O19	H20	0.966072

Solvation input


CPCM Dielectric	-0.06095930Eh
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	-534.00530343	Eh
Nuclear Repulsion	370.21544118	Eh
Electronic Energy	-904.22074461	Eh
One Electron Energy	-1474.00049293	Eh
Two Electron Energy	569.77974831	Eh
Potential Energy	-1064.63134737	Eh
Kinetic Energy	530.62604394	Eh
Virial Ratio	2.00636844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12591	0.08668	0.21258
y	0.24389	0.16534	0.40923
z	-1.36034	-0.17953	-1.53987
μ [Debye]			4.08579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00530343	Eh
Dispersion correction	-0.00645455	Eh
Final Single Point Energy	-533.95648041	Eh
CPCM Dielectric	-0.0609593	Eh
Nuclear Repulsion	370.21544118	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF144_orca
O	-0.630356	0.829699	-1.518865
H	-0.660516	1.606350	-0.900216
H	-1.170134	1.081996	-2.277437
H	3.221309	-1.243368	0.409086
O	0.441676	-2.401871	1.211654
H	0.302577	-3.325194	0.983185
O	-1.717008	-0.934748	0.392096
H	-1.390636	-0.405200	-0.358936
H	1.234599	-2.136275	0.691216
H	-0.942463	-1.472028	0.670079
O	2.634769	-1.686738	-0.213086
H	2.389895	-0.990437	-0.865949
O	1.972166	0.219141	-2.024023
H	1.996810	-0.212347	-2.885217
H	1.027123	0.452475	-1.894076
O	-1.927483	1.144016	2.078390
H	-2.870218	1.336178	2.148852
H	-1.879004	0.336552	1.507342
O	-0.764146	2.787662	0.289846
H	0.136008	2.908836	0.613845
H	-1.209605	2.255325	0.994502

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	0.964596
O1	H2	0.993390
H4	O11	0.963174
O5	H9	0.984949
O5	H6	0.961287
O7	H10	0.982784
O7	H8	0.975187
O11	H12	0.985408
O13	H15	0.982058
O13	H14	0.963558
O16	H17	0.964697
O16	H18	0.990174
O19	H21	0.989119
O19	H20	0.964332

Solvation input


CPCM Dielectric	-0.06105479Eh
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	-534.00552135	Eh
Nuclear Repulsion	370.47883794	Eh
Electronic Energy	-904.48435929	Eh
One Electron Energy	-1474.46500281	Eh
Two Electron Energy	569.98064353	Eh
Potential Energy	-1064.66779884	Eh
Kinetic Energy	530.66227749	Eh
Virial Ratio	2.00630013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13860	0.09031	0.22891
y	0.23185	0.16793	0.39978
z	-1.32824	-0.18353	-1.51177
μ [Debye]			4.01706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00552135	Eh
Dispersion correction	-0.00646477	Eh
Final Single Point Energy	-533.95671678	Eh
CPCM Dielectric	-0.06105479	Eh
Nuclear Repulsion	370.47883794	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF144_orca
O	-0.615902	0.823040	-1.508211
H	-0.657947	1.599812	-0.893871
H	-1.149808	1.067459	-2.270580
H	3.203500	-1.244237	0.402357
O	0.442361	-2.392564	1.223474
H	0.285202	-3.307937	0.967596
O	-1.716476	-0.946236	0.383830
H	-1.379442	-0.415749	-0.359602
H	1.229346	-2.125621	0.694348
H	-0.942314	-1.472545	0.678108
O	2.619509	-1.686278	-0.220355
H	2.382780	-0.990720	-0.876375
O	1.983938	0.224910	-2.032529
H	1.989670	-0.220322	-2.886071
H	1.042513	0.460587	-1.885414
O	-1.920695	1.134655	2.084232
H	-2.858634	1.335788	2.143198
H	-1.874685	0.328269	1.513813
O	-0.776904	2.797263	0.291244
H	0.122459	2.920409	0.607626
H	-1.213111	2.260041	0.995461

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	0.962290
O1	H2	0.991240
H4	O11	0.961362
O5	H9	0.985179
O5	H6	0.963369
O7	H10	0.981289
O7	H8	0.973499
O11	H12	0.984989
O13	H15	0.981564
O13	H14	0.962704
O16	H17	0.961073
O16	H18	0.988814
O19	H21	0.987322
O19	H20	0.961310

Solvation input


CPCM Dielectric	-0.06152316Eh
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	-534.00562943	Eh
Nuclear Repulsion	370.66610042	Eh
Electronic Energy	-904.67172985	Eh
One Electron Energy	-1474.76591957	Eh
Two Electron Energy	570.09418972	Eh
Potential Energy	-1064.70175794	Eh
Kinetic Energy	530.69612851	Eh
Virial Ratio	2.00623615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12308	0.09479	0.21787
y	0.23777	0.17579	0.41356
z	-1.34241	-0.18981	-1.53222
μ [Debye]			4.07180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00562943	Eh
Dispersion correction	-0.0064786	Eh
Final Single Point Energy	-533.95685138	Eh
CPCM Dielectric	-0.06152316	Eh
Nuclear Repulsion	370.66610042	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF144_orca
O	-0.605186	0.820681	-1.500547
H	-0.661030	1.600495	-0.891987
H	-1.133444	1.054951	-2.270341
H	3.192821	-1.244330	0.400588
O	0.441760	-2.387283	1.224768
H	0.278132	-3.298902	0.968340
O	-1.718998	-0.953833	0.380164
H	-1.379254	-0.419769	-0.360260
H	1.225522	-2.121151	0.689986
H	-0.943205	-1.475126	0.681090
O	2.610581	-1.683404	-0.225678
H	2.379621	-0.985729	-0.881623
O	1.992005	0.228636	-2.040294
H	1.983476	-0.226049	-2.888521
H	1.052574	0.462474	-1.876813
O	-1.916569	1.125272	2.093514
H	-2.854939	1.341184	2.131448
H	-1.871602	0.322028	1.519695
O	-0.786339	2.802557	0.295992
H	0.117665	2.929176	0.599290
H	-1.208238	2.258147	1.003461

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	0.962560
O1	H2	0.990744
H4	O11	0.961248
O5	H9	0.985445
O5	H6	0.961030
O7	H10	0.981915
O7	H8	0.974104
O11	H12	0.985067
O13	H15	0.981803
O13	H14	0.962445
O16	H17	0.963636
O16	H18	0.988176
O19	H21	0.987367
O19	H20	0.961897

Solvation input


CPCM Dielectric	-0.06199910Eh
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	-534.00568491	Eh
Nuclear Repulsion	370.65410752	Eh
Electronic Energy	-904.65979243	Eh
One Electron Energy	-1474.72047797	Eh
Two Electron Energy	570.06068555	Eh
Potential Energy	-1064.70511940	Eh
Kinetic Energy	530.69943450	Eh
Virial Ratio	2.00622999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11952	0.10039	0.21990
y	0.24317	0.17845	0.42162
z	-1.35798	-0.19399	-1.55197
μ [Debye]			4.12581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00568491	Eh
Dispersion correction	-0.00648371	Eh
Final Single Point Energy	-533.95690503	Eh
CPCM Dielectric	-0.0619991	Eh
Nuclear Repulsion	370.65410752	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF144_orca
O	-0.599461	0.819406	-1.497996
H	-0.659824	1.600621	-0.892392
H	-1.125017	1.049506	-2.271234
H	3.189922	-1.243073	0.401367
O	0.441592	-2.387186	1.226719
H	0.271180	-3.296340	0.963491
O	-1.719802	-0.956457	0.380196
H	-1.378807	-0.422119	-0.360092
H	1.222000	-2.118249	0.688017
H	-0.944639	-1.478304	0.684228
O	2.605797	-1.679391	-0.225624
H	2.379587	-0.981779	-0.883514
O	1.995636	0.228311	-2.045215
H	1.980032	-0.230251	-2.890835
H	1.057978	0.464788	-1.873497
O	-1.915002	1.122685	2.095393
H	-2.850877	1.340154	2.135292
H	-1.870966	0.320266	1.520806
O	-0.790148	2.803315	0.296413
H	0.114371	2.936437	0.596490
H	-1.208198	2.257685	1.004259

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	0.962835
O1	H2	0.990301
H4	O11	0.961610
O5	H9	0.985679
O5	H6	0.961712
O7	H10	0.982669
O7	H8	0.974588
O11	H12	0.985217
O13	H15	0.982146
O13	H14	0.962079
O16	H17	0.961638
O16	H18	0.987910
O19	H21	0.986673
O19	H20	0.962249

Solvation input


CPCM Dielectric	-0.06205765Eh
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	-534.00570409	Eh
Nuclear Repulsion	370.66617295	Eh
Electronic Energy	-904.67187704	Eh
One Electron Energy	-1474.74214581	Eh
Two Electron Energy	570.07026878	Eh
Potential Energy	-1064.70453837	Eh
Kinetic Energy	530.69883428	Eh
Virial Ratio	2.00623116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11613	0.10169	0.21782
y	0.24802	0.17927	0.42729
z	-1.36289	-0.19621	-1.55911
μ [Debye]			4.14620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00570409	Eh
Dispersion correction	-0.00648426	Eh
Final Single Point Energy	-533.95692334	Eh
CPCM Dielectric	-0.06205765	Eh
Nuclear Repulsion	370.66617295	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF144_orca
O	-0.599461	0.819406	-1.497996
H	-0.659824	1.600621	-0.892392
H	-1.125017	1.049506	-2.271234
H	3.189922	-1.243073	0.401367
O	0.441592	-2.387186	1.226719
H	0.271180	-3.296340	0.963491
O	-1.719802	-0.956457	0.380196
H	-1.378807	-0.422119	-0.360092
H	1.222000	-2.118249	0.688017
H	-0.944639	-1.478304	0.684228
O	2.605797	-1.679391	-0.225624
H	2.379587	-0.981779	-0.883514
O	1.995636	0.228311	-2.045215
H	1.980032	-0.230251	-2.890835
H	1.057978	0.464788	-1.873497
O	-1.915002	1.122685	2.095393
H	-2.850877	1.340154	2.135292
H	-1.870966	0.320266	1.520806
O	-0.790148	2.803315	0.296413
H	0.114371	2.936437	0.596490
H	-1.208198	2.257685	1.004259

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	0.962835
O1	H2	0.990301
H4	O11	0.961610
O5	H9	0.985679
O5	H6	0.961712
O7	H10	0.982669
O7	H8	0.974588
O11	H12	0.985217
O13	H15	0.982146
O13	H14	0.962079
O16	H17	0.961638
O16	H18	0.987910
O19	H21	0.986673
O19	H20	0.962249

Solvation input


CPCM Dielectric	-0.06205830Eh
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	-534.00570410	Eh
Nuclear Repulsion	370.66617295	Eh
Electronic Energy	-904.67187705	Eh
One Electron Energy	-1474.74231079	Eh
Two Electron Energy	570.07043374	Eh
Potential Energy	-1064.70449902	Eh
Kinetic Energy	530.69879493	Eh
Virial Ratio	2.00623124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11613	0.10165	0.21778
y	0.24802	0.17941	0.42743
z	-1.36289	-0.19605	-1.55895
μ [Debye]			4.14588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0057041	Eh
Dispersion correction	-0.00648426	Eh
Final Single Point Energy	-533.95692335	Eh
CPCM Dielectric	-0.0620583	Eh
Nuclear Repulsion	370.66617295	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