/7H2O/7H2O-solo/water CONF79

Title:	/7H2O/7H2O-solo/water CONF79_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496153
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 CONF79_orca
O	-1.102505	-2.137690	1.300804
H	-0.208427	-2.233628	0.889705
H	-0.973968	-2.359780	2.247659
H	1.436118	0.897572	0.547429
O	-1.734119	0.547165	1.113172
H	-1.798807	0.723891	0.151282
O	-1.954202	0.903324	-1.641265
H	-2.198060	-0.012792	-1.817066
H	-1.516685	-0.409041	1.173892
H	-1.031170	0.978721	-1.973225
O	1.849794	0.390003	-0.200503
H	2.787838	0.598830	-0.174082
O	1.385606	-2.278544	0.194889
H	1.292599	-2.634299	-0.697008
H	1.589125	-1.322970	0.068438
O	0.606353	1.079807	-2.538536
H	0.784037	2.018633	-2.682652
H	1.098062	0.856783	-1.713568
O	0.608230	1.667650	1.769159
H	-0.285900	1.283119	1.584063
H	0.892258	1.246675	2.586296

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	0.981010
O1	H2	0.988727
H4	O11	0.994061
O5	H6	0.980127
O5	H9	0.982494
O7	H10	0.983804
O7	H8	0.964179
O11	H12	0.961371
O13	H15	0.985156
O13	H14	0.964724
O16	H18	0.985946
O16	H17	0.966300
O19	H21	0.962084
O19	H20	0.990754

Solvation input


CPCM Dielectric	-0.06705082Eh
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	-534.00583563	Eh
Nuclear Repulsion	379.89285650	Eh
Electronic Energy	-913.89869213	Eh
One Electron Energy	-1492.93532926	Eh
Two Electron Energy	579.03663713	Eh
Potential Energy	-1064.61784675	Eh
Kinetic Energy	530.61201113	Eh
Virial Ratio	2.00639606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12144	0.38852	2.50996
y	-0.59240	0.00808	-0.58432
z	0.16292	-0.09168	0.07123
μ [Debye]			6.55292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00583563	Eh
Dispersion correction	-0.00681572	Eh
Final Single Point Energy	-533.95750557	Eh
CPCM Dielectric	-0.06705082	Eh
Nuclear Repulsion	379.8928565	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF79_orca
O	-1.101575	-2.139460	1.295809
H	-0.202218	-2.214519	0.901149
H	-0.975500	-2.345036	2.229426
H	1.439824	0.891096	0.545096
O	-1.728480	0.544104	1.118178
H	-1.806762	0.709968	0.155907
O	-1.952118	0.896477	-1.627955
H	-2.206050	-0.008175	-1.838461
H	-1.520156	-0.412090	1.188249
H	-1.033943	0.977007	-1.972835
O	1.855913	0.387630	-0.203999
H	2.793729	0.603146	-0.177258
O	1.384866	-2.272140	0.199865
H	1.283500	-2.634227	-0.686048
H	1.591831	-1.322817	0.058247
O	0.608464	1.081938	-2.531032
H	0.784735	2.018027	-2.669387
H	1.101086	0.855678	-1.712172
O	0.610288	1.662163	1.762756
H	-0.287313	1.287843	1.572468
H	0.886057	1.236810	2.580877

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	0.964260
O1	H2	0.985004
H4	O11	0.993857
O5	H6	0.979594
O5	H9	0.981130
O7	H10	0.984110
O7	H8	0.962907
O11	H12	0.962632
O13	H15	0.981888
O13	H14	0.962405
O16	H18	0.982040
O16	H17	0.962536
O19	H21	0.962443
O19	H20	0.990965

Solvation input


CPCM Dielectric	-0.06635928Eh
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	-534.00646110	Eh
Nuclear Repulsion	380.53969130	Eh
Electronic Energy	-914.54615241	Eh
One Electron Energy	-1494.21040261	Eh
Two Electron Energy	579.66425020	Eh
Potential Energy	-1064.69305346	Eh
Kinetic Energy	530.68659236	Eh
Virial Ratio	2.00625580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07599	0.38185	2.45784
y	-0.56493	0.00638	-0.55856
z	0.12320	-0.09341	0.02979
μ [Debye]			6.40708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0064611	Eh
Dispersion correction	-0.00682906	Eh
Final Single Point Energy	-533.95812568	Eh
CPCM Dielectric	-0.06635928	Eh
Nuclear Repulsion	380.5396913	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF79_orca
O	-1.103276	-2.137475	1.294161
H	-0.205149	-2.203395	0.898229
H	-0.971074	-2.333979	2.224713
H	1.444211	0.888584	0.539207
O	-1.730992	0.542736	1.118252
H	-1.808685	0.703264	0.154941
O	-1.955251	0.892858	-1.621477
H	-2.211418	-0.005086	-1.856979
H	-1.520834	-0.412081	1.193207
H	-1.034785	0.978679	-1.958387
O	1.865222	0.385786	-0.207841
H	2.801592	0.608729	-0.180055
O	1.386159	-2.268275	0.208445
H	1.275375	-2.631691	-0.675382
H	1.596265	-1.321412	0.060910
O	0.607241	1.083996	-2.525830
H	0.783451	2.019992	-2.658607
H	1.102353	0.852403	-1.711305
O	0.607711	1.654429	1.754148
H	-0.288390	1.274157	1.566163
H	0.886451	1.231196	2.572364

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	0.960218
O1	H2	0.983738
H4	O11	0.994051
O5	H6	0.979680
O5	H9	0.980541
O7	H10	0.983937
O7	H8	0.963009
O11	H12	0.962946
O13	H15	0.981051
O13	H14	0.962026
O16	H18	0.980929
O16	H17	0.961649
O19	H21	0.962445
O19	H20	0.991434

Solvation input


CPCM Dielectric	-0.06648823Eh
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	-534.00660604	Eh
Nuclear Repulsion	380.85931100	Eh
Electronic Energy	-914.86591705	Eh
One Electron Energy	-1494.81939748	Eh
Two Electron Energy	579.95348043	Eh
Potential Energy	-1064.70597769	Eh
Kinetic Energy	530.69937165	Eh
Virial Ratio	2.00623184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07735	0.37720	2.45455
y	-0.54831	0.00380	-0.54452
z	0.10763	-0.09717	0.01046
μ [Debye]			6.39071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00660604	Eh
Dispersion correction	-0.00684203	Eh
Final Single Point Energy	-533.958218	Eh
CPCM Dielectric	-0.06648823	Eh
Nuclear Repulsion	380.859311	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF79_orca
O	-1.104686	-2.136555	1.292390
H	-0.204526	-2.194155	0.901024
H	-0.971304	-2.317414	2.225544
H	1.452687	0.883630	0.532625
O	-1.731529	0.539383	1.118270
H	-1.817325	0.695498	0.154185
O	-1.957742	0.890383	-1.612967
H	-2.222536	0.001773	-1.873928
H	-1.523178	-0.415517	1.195043
H	-1.037928	0.977073	-1.950557
O	1.879619	0.383330	-0.213026
H	2.813922	0.615219	-0.183986
O	1.388876	-2.263982	0.218104
H	1.266027	-2.628574	-0.663692
H	1.605168	-1.319629	0.064861
O	0.605954	1.089012	-2.518020
H	0.780127	2.026214	-2.643458
H	1.105539	0.851244	-1.708501
O	0.607883	1.642766	1.742616
H	-0.290915	1.267353	1.551565
H	0.882051	1.216353	2.560790

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	0.959832
O1	H2	0.983246
H4	O11	0.994267
O5	H6	0.980404
O5	H9	0.980377
O7	H10	0.983636
O7	H8	0.963247
O11	H12	0.963088
O13	H15	0.980851
O13	H14	0.962072
O16	H18	0.980530
O16	H17	0.961467
O19	H21	0.962499
O19	H20	0.992609

Solvation input


CPCM Dielectric	-0.06633441Eh
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	-534.00677408	Eh
Nuclear Repulsion	381.17536030	Eh
Electronic Energy	-915.18213438	Eh
One Electron Energy	-1495.45286103	Eh
Two Electron Energy	580.27072665	Eh
Potential Energy	-1064.71205286	Eh
Kinetic Energy	530.70527877	Eh
Virial Ratio	2.00622096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.04849	0.37164	2.42012
y	-0.52406	0.00127	-0.52279
z	0.08888	-0.10159	-0.01270
μ [Debye]			6.29344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00677408	Eh
Dispersion correction	-0.00685265	Eh
Final Single Point Energy	-533.95828862	Eh
CPCM Dielectric	-0.06633441	Eh
Nuclear Repulsion	381.1753603	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF79_orca
O	-1.105898	-2.133972	1.294576
H	-0.202206	-2.184399	0.909857
H	-0.973440	-2.292525	2.233627
H	1.465576	0.875125	0.522984
O	-1.736839	0.535020	1.112703
H	-1.825486	0.686969	0.147357
O	-1.965227	0.890489	-1.606942
H	-2.237007	0.012578	-1.891660
H	-1.530273	-0.420664	1.191778
H	-1.043283	0.978056	-1.937761
O	1.901973	0.379476	-0.221054
H	2.833092	0.623837	-0.189594
O	1.392445	-2.258217	0.232053
H	1.255486	-2.624934	-0.646993
H	1.620424	-1.317313	0.071681
O	0.602411	1.098367	-2.505567
H	0.772198	2.038083	-2.620246
H	1.111250	0.852008	-1.703894
O	0.605437	1.623155	1.722972
H	-0.294241	1.245900	1.532195
H	0.879816	1.196343	2.540826

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	0.961510
O1	H2	0.983469
H4	O11	0.994838
O5	H6	0.981244
O5	H9	0.980946
O7	H10	0.983407
O7	H8	0.962110
O11	H12	0.963164
O13	H15	0.981323
O13	H14	0.962269
O16	H18	0.980964
O16	H17	0.961793
O19	H21	0.962464
O19	H20	0.994051

Solvation input


CPCM Dielectric	-0.06641672Eh
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	-534.00697839	Eh
Nuclear Repulsion	381.54069095	Eh
Electronic Energy	-915.54766934	Eh
One Electron Energy	-1496.18289255	Eh
Two Electron Energy	580.63522322	Eh
Potential Energy	-1064.71264917	Eh
Kinetic Energy	530.70567078	Eh
Virial Ratio	2.00622060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.03371	0.36540	2.39911
y	-0.49906	-0.00213	-0.50119
z	0.08546	-0.10717	-0.02171
μ [Debye]			6.22993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00697839	Eh
Dispersion correction	-0.00686734	Eh
Final Single Point Energy	-533.95835513	Eh
CPCM Dielectric	-0.06641672	Eh
Nuclear Repulsion	381.54069095	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF79_orca
O	-1.103510	-2.128359	1.306622
H	-0.198485	-2.180735	0.923745
H	-0.974888	-2.278382	2.248273
H	1.476094	0.868367	0.511090
O	-1.742899	0.530609	1.105077
H	-1.837108	0.684629	0.139839
O	-1.971068	0.895203	-1.605298
H	-2.252372	0.025818	-1.904602
H	-1.536236	-0.426033	1.180631
H	-1.048129	0.979747	-1.933973
O	1.921926	0.373783	-0.228951
H	2.850296	0.627041	-0.194558
O	1.395325	-2.255331	0.244933
H	1.254363	-2.623788	-0.632418
H	1.632577	-1.316738	0.081093
O	0.599104	1.109594	-2.493328
H	0.761268	2.052161	-2.599194
H	1.116004	0.859092	-1.697279
O	0.606114	1.602354	1.704552
H	-0.297609	1.233090	1.510786
H	0.875472	1.171237	2.521880

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	0.962163
O1	H2	0.984077
H4	O11	0.995510
O5	H6	0.981979
O5	H9	0.981622
O7	H10	0.983357
O7	H8	0.961533
O11	H12	0.962909
O13	H15	0.981880
O13	H14	0.961964
O16	H18	0.981647
O16	H17	0.962256
O19	H21	0.962518
O19	H20	0.995297

Solvation input


CPCM Dielectric	-0.06616799Eh
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	-534.00712726	Eh
Nuclear Repulsion	381.80630755	Eh
Electronic Energy	-915.81343481	Eh
One Electron Energy	-1496.72784018	Eh
Two Electron Energy	580.91440537	Eh
Potential Energy	-1064.70899095	Eh
Kinetic Energy	530.70186369	Eh
Virial Ratio	2.00622810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00704	0.36296	2.37000
y	-0.48293	-0.00539	-0.48832
z	0.07333	-0.10895	-0.03562
μ [Debye]			6.15127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00712726	Eh
Dispersion correction	-0.00687609	Eh
Final Single Point Energy	-533.95838919	Eh
CPCM Dielectric	-0.06616799	Eh
Nuclear Repulsion	381.80630755	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF79_orca
O	-1.098481	-2.123917	1.318317
H	-0.192300	-2.178908	0.937289
H	-0.974540	-2.274146	2.260337
H	1.479726	0.859852	0.508672
O	-1.749202	0.529820	1.097098
H	-1.839426	0.681429	0.131108
O	-1.975125	0.902694	-1.610359
H	-2.260625	0.036043	-1.913994
H	-1.543980	-0.427460	1.178323
H	-1.050340	0.985198	-1.935285
O	1.928202	0.370452	-0.233671
H	2.855853	0.625206	-0.197519
O	1.398548	-2.255813	0.251770
H	1.259600	-2.629446	-0.623833
H	1.637948	-1.318650	0.082659
O	0.595523	1.119452	-2.487259
H	0.754328	2.063374	-2.585739
H	1.118101	0.863169	-1.696215
O	0.604983	1.591903	1.694151
H	-0.298663	1.222347	1.502330
H	0.876135	1.160742	2.510760

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	0.961942
O1	H2	0.984566
H4	O11	0.995849
O5	H6	0.981969
O5	H9	0.982394
O7	H10	0.983672
O7	H8	0.961659
O11	H12	0.962675
O13	H15	0.981929
O13	H14	0.962075
O16	H18	0.982099
O16	H17	0.962240
O19	H21	0.962431
O19	H20	0.994959

Solvation input


CPCM Dielectric	-0.06619420Eh
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	-534.00717399	Eh
Nuclear Repulsion	381.84683974	Eh
Electronic Energy	-915.85401373	Eh
One Electron Energy	-1496.81884556	Eh
Two Electron Energy	580.96483183	Eh
Potential Energy	-1064.70601772	Eh
Kinetic Energy	530.69884374	Eh
Virial Ratio	2.00623391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00842	0.36503	2.37345
y	-0.49978	-0.00540	-0.50517
z	0.08224	-0.10778	-0.02554
μ [Debye]			6.16831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00717399	Eh
Dispersion correction	-0.00687634	Eh
Final Single Point Energy	-533.95840146	Eh
CPCM Dielectric	-0.0661942	Eh
Nuclear Repulsion	381.84683974	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF79_orca
O	-1.098481	-2.123917	1.318317
H	-0.192300	-2.178908	0.937289
H	-0.974540	-2.274146	2.260337
H	1.479726	0.859852	0.508672
O	-1.749202	0.529820	1.097098
H	-1.839426	0.681429	0.131108
O	-1.975125	0.902694	-1.610359
H	-2.260625	0.036043	-1.913994
H	-1.543980	-0.427460	1.178323
H	-1.050340	0.985198	-1.935285
O	1.928202	0.370452	-0.233671
H	2.855853	0.625206	-0.197519
O	1.398548	-2.255813	0.251770
H	1.259600	-2.629446	-0.623833
H	1.637948	-1.318650	0.082659
O	0.595523	1.119452	-2.487259
H	0.754328	2.063374	-2.585739
H	1.118101	0.863169	-1.696215
O	0.604983	1.591903	1.694151
H	-0.298663	1.222347	1.502330
H	0.876135	1.160742	2.510760

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	0.961942
O1	H2	0.984566
H4	O11	0.995849
O5	H6	0.981969
O5	H9	0.982394
O7	H10	0.983672
O7	H8	0.961659
O11	H12	0.962675
O13	H15	0.981929
O13	H14	0.962075
O16	H18	0.982099
O16	H17	0.962240
O19	H21	0.962431
O19	H20	0.994959

Solvation input


CPCM Dielectric	-0.06619467Eh
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	-534.00718508	Eh
Nuclear Repulsion	381.84683974	Eh
Electronic Energy	-915.85402482	Eh
One Electron Energy	-1496.81963830	Eh
Two Electron Energy	580.96561348	Eh
Potential Energy	-1064.70677102	Eh
Kinetic Energy	530.69958594	Eh
Virial Ratio	2.00623253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00842	0.36496	2.37339
y	-0.49978	-0.00538	-0.50515
z	0.08224	-0.10771	-0.02547
μ [Debye]			6.16814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00718508	Eh
Dispersion correction	-0.00687634	Eh
Final Single Point Energy	-533.95841256	Eh
CPCM Dielectric	-0.06619467	Eh
Nuclear Repulsion	381.84683974	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