/6H2O/6Agua-solo/water CONF36

Title:	/6H2O/6Agua-solo/water CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498769
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.348874	-0.740063	-1.117923
H	-2.026896	-1.256199	-1.565160
H	-1.008441	-1.314571	-0.383575
H	1.084697	1.284771	-0.712901
H	0.295705	-1.472999	1.292431
H	1.602602	-0.374425	-2.209293
O	-1.767104	1.479075	0.498312
H	-1.757053	0.716833	-0.113027
O	1.409734	-0.314764	1.860802
H	1.299953	0.451202	1.247028
H	-1.749076	1.073472	1.370905
H	2.264257	-0.690869	1.631390
O	-0.357224	-2.120312	0.928724
H	0.181172	-2.831649	0.569302
O	1.002301	1.739305	0.149713
H	0.035846	1.787406	0.291388
O	0.926213	0.305614	-2.244664
H	0.109032	-0.141479	-1.948552

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	0.992583
O1	H2	0.962357
H4	O15	0.978516
H5	O13	0.988743
H6	O17	0.959795
O7	H11	0.962423
O7	H8	0.977164
O9	H12	0.961402
O9	H10	0.987661
O13	H14	0.961798
O15	H16	0.977968
O17	H18	0.977425

Solvation input


CPCM Dielectric	-0.06324969Eh
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	-457.71831834	Eh
Nuclear Repulsion	298.91719412	Eh
Electronic Energy	-756.63551246	Eh
One Electron Energy	-1225.88883386	Eh
Two Electron Energy	469.25332140	Eh
Potential Energy	-912.59761633	Eh
Kinetic Energy	454.87929799	Eh
Virial Ratio	2.00624126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50083	-0.13241	0.36842
y	-2.88514	-0.23053	-3.11568
z	-0.56600	-0.07040	-0.63640
μ [Debye]			8.13700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71831834	Eh
Dispersion correction	-0.00602794	Eh
Final Single Point Energy	-457.67634713	Eh
CPCM Dielectric	-0.06324969	Eh
Nuclear Repulsion	298.91719412	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.349332	-0.738366	-1.115585
H	-2.026556	-1.255086	-1.563336
H	-1.004100	-1.313099	-0.384285
H	1.082214	1.281882	-0.713435
H	0.292995	-1.473871	1.294420
H	1.600731	-0.382484	-2.191170
O	-1.770248	1.480141	0.498963
H	-1.759776	0.717987	-0.112564
O	1.410506	-0.314413	1.860290
H	1.302003	0.448677	1.242843
H	-1.750823	1.074384	1.371500
H	2.267265	-0.689562	1.635092
O	-0.355882	-2.122599	0.927155
H	0.186354	-2.828952	0.562658
O	1.002562	1.738241	0.148343
H	0.036471	1.786644	0.290638
O	0.929194	0.303565	-2.249204
H	0.103271	-0.132743	-1.957423

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	0.992120
O1	H2	0.962348
H4	O15	0.978401
H5	O13	0.988318
H6	O17	0.961766
O7	H11	0.962464
O7	H8	0.977217
O9	H12	0.962022
O9	H10	0.987583
O13	H14	0.962192
O15	H16	0.977713
O17	H18	0.978596

Solvation input


CPCM Dielectric	-0.06338892Eh
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	-457.71837182	Eh
Nuclear Repulsion	298.80628789	Eh
Electronic Energy	-756.52465971	Eh
One Electron Energy	-1225.65498044	Eh
Two Electron Energy	469.13032073	Eh
Potential Energy	-912.59214111	Eh
Kinetic Energy	454.87376929	Eh
Virial Ratio	2.00625361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49646	-0.13156	0.36490
y	-2.87944	-0.23055	-3.10998
z	-0.55351	-0.07036	-0.62387
μ [Debye]			8.11560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71837182	Eh
Dispersion correction	-0.00602827	Eh
Final Single Point Energy	-457.67643645	Eh
CPCM Dielectric	-0.06338892	Eh
Nuclear Repulsion	298.80628789	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.351929	-0.732965	-1.112812
H	-2.028660	-1.249173	-1.561587
H	-1.005853	-1.306112	-0.381416
H	1.078029	1.278134	-0.718820
H	0.297976	-1.479570	1.290737
H	1.600334	-0.392312	-2.152747
O	-1.777176	1.483156	0.500252
H	-1.765679	0.720374	-0.110650
O	1.412136	-0.313938	1.862065
H	1.303149	0.448024	1.243428
H	-1.755205	1.078068	1.373072
H	2.273396	-0.683380	1.641903
O	-0.349347	-2.126832	0.920847
H	0.194673	-2.825755	0.543642
O	1.003451	1.732996	0.143944
H	0.038042	1.784880	0.286548
O	0.930827	0.294776	-2.258558
H	0.098685	-0.130023	-1.964945

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	0.991568
O1	H2	0.962203
H4	O15	0.978173
H5	O13	0.987316
H6	O17	0.965156
O7	H11	0.962494
O7	H8	0.977328
O9	H12	0.962667
O9	H10	0.987510
O13	H14	0.962671
O15	H16	0.977263
O17	H18	0.979348

Solvation input


CPCM Dielectric	-0.06362752Eh
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	-457.71832299	Eh
Nuclear Repulsion	298.61809249	Eh
Electronic Energy	-756.33641549	Eh
One Electron Energy	-1225.25236111	Eh
Two Electron Energy	468.91594563	Eh
Potential Energy	-912.58478879	Eh
Kinetic Energy	454.86646580	Eh
Virial Ratio	2.00626966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49356	-0.13069	0.36286
y	-2.85602	-0.22932	-3.08534
z	-0.51799	-0.07060	-0.58859
μ [Debye]			8.03683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71832299	Eh
Dispersion correction	-0.00602848	Eh
Final Single Point Energy	-457.67646535	Eh
CPCM Dielectric	-0.06362752	Eh
Nuclear Repulsion	298.61809249	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.353761	-0.731116	-1.111615
H	-2.030274	-1.247080	-1.560966
H	-1.004761	-1.306467	-0.383267
H	1.078411	1.277984	-0.718590
H	0.299575	-1.481295	1.289053
H	1.599540	-0.394225	-2.152551
O	-1.779245	1.486110	0.499402
H	-1.767409	0.721208	-0.108880
O	1.412143	-0.313547	1.862965
H	1.303170	0.447372	1.243051
H	-1.758697	1.084163	1.373682
H	2.273855	-0.682387	1.644291
O	-0.346350	-2.129208	0.917727
H	0.199093	-2.825857	0.538766
O	1.003130	1.732972	0.143960
H	0.037746	1.784854	0.286060
O	0.930847	0.291688	-2.255657
H	0.099838	-0.134816	-1.962529

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	0.991625
O1	H2	0.962188
H4	O15	0.978097
H5	O13	0.987367
H6	O17	0.963461
O7	H11	0.962470
O7	H8	0.977355
O9	H12	0.962501
O9	H10	0.987505
O13	H14	0.962517
O15	H16	0.977164
O17	H18	0.978982

Solvation input


CPCM Dielectric	-0.06365009Eh
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	-457.71835891	Eh
Nuclear Repulsion	298.59686002	Eh
Electronic Energy	-756.31521894	Eh
One Electron Energy	-1225.20862841	Eh
Two Electron Energy	468.89340947	Eh
Potential Energy	-912.58798913	Eh
Kinetic Energy	454.86963021	Eh
Virial Ratio	2.00626274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49655	-0.13098	0.36558
y	-2.85528	-0.22965	-3.08493
z	-0.52060	-0.07167	-0.59227
μ [Debye]			8.03836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71835891	Eh
Dispersion correction	-0.00602655	Eh
Final Single Point Energy	-457.67652415	Eh
CPCM Dielectric	-0.06365009	Eh
Nuclear Repulsion	298.59686002	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.359580	-0.723829	-1.107469
H	-2.035924	-1.238821	-1.558137
H	-1.006142	-1.303740	-0.384833
H	1.075163	1.275622	-0.720107
H	0.310707	-1.489630	1.278971
H	1.596710	-0.409365	-2.128779
O	-1.788354	1.497829	0.498850
H	-1.774229	0.730321	-0.106421
O	1.412982	-0.312500	1.865599
H	1.302197	0.447171	1.244589
H	-1.768928	1.100435	1.375116
H	2.277029	-0.676571	1.650295
O	-0.332148	-2.138570	0.904192
H	0.216208	-2.827697	0.516727
O	1.000804	1.731805	0.141770
H	0.036006	1.785947	0.285067
O	0.934434	0.275853	-2.250965
H	0.099917	-0.143895	-1.959558

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	0.991674
O1	H2	0.962164
H4	O15	0.977990
H5	O13	0.987342
H6	O17	0.960761
O7	H11	0.962362
O7	H8	0.977559
O9	H12	0.962019
O9	H10	0.987434
O13	H14	0.962143
O15	H16	0.976883
O17	H18	0.978532

Solvation input


CPCM Dielectric	-0.06377895Eh
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	-457.71824953	Eh
Nuclear Repulsion	298.42499760	Eh
Electronic Energy	-756.14324713	Eh
One Electron Energy	-1224.84909870	Eh
Two Electron Energy	468.70585157	Eh
Potential Energy	-912.59166376	Eh
Kinetic Energy	454.87341423	Eh
Virial Ratio	2.00625413

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49312	-0.13069	0.36243
y	-2.83952	-0.23059	-3.07010
z	-0.50859	-0.07237	-0.58096
μ [Debye]			7.99532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71824953	Eh
Dispersion correction	-0.00602166	Eh
Final Single Point Energy	-457.67652188	Eh
CPCM Dielectric	-0.06377895	Eh
Nuclear Repulsion	298.4249976	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.378851	-0.703325	-1.093729
H	-2.054744	-1.215590	-1.548201
H	-1.005041	-1.300353	-0.394784
H	1.068082	1.265704	-0.723611
H	0.332125	-1.511532	1.255571
H	1.592091	-0.454287	-2.054454
O	-1.808321	1.529166	0.496128
H	-1.794096	0.746943	-0.090458
O	1.409122	-0.310830	1.869644
H	1.295685	0.445218	1.245441
H	-1.791545	1.154687	1.382869
H	2.284124	-0.658324	1.671711
O	-0.292489	-2.167726	0.862907
H	0.274415	-2.825124	0.444839
O	0.994594	1.728651	0.134518
H	0.031131	1.793496	0.276906
O	0.943410	0.230236	-2.239516
H	0.097172	-0.166616	-1.950867

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	0.992321
O1	H2	0.962181
H4	O15	0.977807
H5	O13	0.987379
H6	O17	0.961045
O7	H11	0.962718
O7	H8	0.977833
O9	H12	0.962059
O9	H10	0.986968
O13	H14	0.963500
O15	H16	0.976084
O17	H18	0.978227

Solvation input


CPCM Dielectric	-0.06425204Eh
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	-457.71809401	Eh
Nuclear Repulsion	297.99441703	Eh
Electronic Energy	-755.71251104	Eh
One Electron Energy	-1223.96050473	Eh
Two Electron Energy	468.24799369	Eh
Potential Energy	-912.58002243	Eh
Kinetic Energy	454.86192843	Eh
Virial Ratio	2.00627919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49481	-0.13212	0.36269
y	-2.77852	-0.22950	-3.00802
z	-0.45359	-0.07384	-0.52743
μ [Debye]			7.81696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71809401	Eh
Dispersion correction	-0.00601401	Eh
Final Single Point Energy	-457.67658168	Eh
CPCM Dielectric	-0.06425204	Eh
Nuclear Repulsion	297.99441703	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.389304	-0.694614	-1.084630
H	-2.066974	-1.203779	-1.540225
H	-1.012378	-1.297766	-0.394128
H	1.063912	1.257995	-0.721140
H	0.349741	-1.524607	1.236626
H	1.588731	-0.487475	-2.010871
O	-1.817287	1.549153	0.491339
H	-1.802205	0.757516	-0.082514
O	1.406908	-0.312853	1.869281
H	1.290671	0.444497	1.247774
H	-1.812059	1.190119	1.384892
H	2.290110	-0.646502	1.682041
O	-0.265463	-2.183755	0.835561
H	0.310771	-2.820812	0.397716
O	0.989612	1.728365	0.132747
H	0.026532	1.799561	0.273377
O	0.952145	0.201236	-2.227183
H	0.093405	-0.175851	-1.945742

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	0.991291
O1	H2	0.962316
H4	O15	0.977697
H5	O13	0.986816
H6	O17	0.962474
O7	H11	0.963000
O7	H8	0.977867
O9	H12	0.962510
O9	H10	0.986591
O13	H14	0.964155
O15	H16	0.975894
O17	H18	0.979203

Solvation input


CPCM Dielectric	-0.06431543Eh
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	-457.71804938	Eh
Nuclear Repulsion	297.84809177	Eh
Electronic Energy	-755.56614115	Eh
One Electron Energy	-1223.66777291	Eh
Two Electron Energy	468.10163175	Eh
Potential Energy	-912.57629471	Eh
Kinetic Energy	454.85824532	Eh
Virial Ratio	2.00628724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47198	-0.13385	0.33813
y	-2.73195	-0.22775	-2.95970
z	-0.42152	-0.07358	-0.49510
μ [Debye]			7.67576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71804938	Eh
Dispersion correction	-0.00601259	Eh
Final Single Point Energy	-457.67661703	Eh
CPCM Dielectric	-0.06431543	Eh
Nuclear Repulsion	297.84809177	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.387222	-0.700521	-1.086195
H	-2.065435	-1.211035	-1.539534
H	-1.013380	-1.299442	-0.391638
H	1.064827	1.258657	-0.716297
H	0.349136	-1.519307	1.236930
H	1.590494	-0.481125	-2.027547
O	-1.810617	1.544648	0.490193
H	-1.796453	0.758018	-0.089152
O	1.407175	-0.315148	1.865711
H	1.291538	0.445822	1.248577
H	-1.809605	1.179044	1.380260
H	2.288370	-0.650676	1.674631
O	-0.271056	-2.175729	0.840709
H	0.299396	-2.820065	0.411242
O	0.989384	1.730884	0.136568
H	0.025730	1.799829	0.276978
O	0.950634	0.208282	-2.224296
H	0.093948	-0.171707	-1.942220

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	0.990391
O1	H2	0.962348
H4	O15	0.977788
H5	O13	0.986164
H6	O17	0.960944
O7	H11	0.962230
O7	H8	0.977051
O9	H12	0.962079
O9	H10	0.986561
O13	H14	0.961783
O15	H16	0.976267
O17	H18	0.978708

Solvation input


CPCM Dielectric	-0.06404075Eh
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	-457.71814881	Eh
Nuclear Repulsion	298.13154340	Eh
Electronic Energy	-755.84969222	Eh
One Electron Energy	-1224.24114773	Eh
Two Electron Energy	468.39145551	Eh
Potential Energy	-912.59712537	Eh
Kinetic Energy	454.87897656	Eh
Virial Ratio	2.00624160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46776	-0.13405	0.33371
y	-2.74414	-0.22796	-2.97211
z	-0.43545	-0.07124	-0.50669
μ [Debye]			7.71028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71814881	Eh
Dispersion correction	-0.00601883	Eh
Final Single Point Energy	-457.67663651	Eh
CPCM Dielectric	-0.06404075	Eh
Nuclear Repulsion	298.1315434	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF36_orca
O	-1.387222	-0.700521	-1.086195
H	-2.065435	-1.211035	-1.539534
H	-1.013380	-1.299442	-0.391638
H	1.064827	1.258657	-0.716297
H	0.349136	-1.519307	1.236930
H	1.590494	-0.481125	-2.027547
O	-1.810617	1.544648	0.490193
H	-1.796453	0.758018	-0.089152
O	1.407175	-0.315148	1.865711
H	1.291538	0.445822	1.248577
H	-1.809605	1.179044	1.380260
H	2.288370	-0.650676	1.674631
O	-0.271056	-2.175729	0.840709
H	0.299396	-2.820065	0.411242
O	0.989384	1.730884	0.136568
H	0.025730	1.799829	0.276978
O	0.950634	0.208282	-2.224296
H	0.093948	-0.171707	-1.942220

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	0.990391
O1	H2	0.962348
H4	O15	0.977788
H5	O13	0.986164
H6	O17	0.960944
O7	H11	0.962230
O7	H8	0.977051
O9	H12	0.962079
O9	H10	0.986561
O13	H14	0.961783
O15	H16	0.976267
O17	H18	0.978708

Solvation input


CPCM Dielectric	-0.06404271Eh
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	-457.71808118	Eh
Nuclear Repulsion	298.13154340	Eh
Electronic Energy	-755.84962458	Eh
One Electron Energy	-1224.23732121	Eh
Two Electron Energy	468.38769664	Eh
Potential Energy	-912.59265983	Eh
Kinetic Energy	454.87457865	Eh
Virial Ratio	2.00625118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46776	-0.13382	0.33394
y	-2.74414	-0.22829	-2.97244
z	-0.43545	-0.07127	-0.50672
μ [Debye]			7.71119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71808118	Eh
Dispersion correction	-0.00601883	Eh
Final Single Point Energy	-457.67656887	Eh
CPCM Dielectric	-0.06404271	Eh
Nuclear Repulsion	298.1315434	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