/9H2O/9Agua-solo/water CONF9

Title:	/9H2O/9Agua-solo/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497305
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF9_orca
O	1.039064	-1.494290	-1.744210
H	0.421271	-1.025030	-2.337693
H	0.487675	-1.890211	-1.047672
H	0.846137	-0.263588	2.323751
H	0.329696	-1.855771	1.093446
H	-1.171334	0.498472	-2.410533
O	-0.264574	1.156827	2.500127
H	-0.286964	1.791744	3.215585
O	-1.709017	1.459643	-1.040360
H	-2.449787	2.065377	-1.072349
H	0.074769	1.644895	1.696145
H	-1.908879	0.806052	-0.309687
O	-0.361444	-2.290385	0.515940
H	-0.442381	-3.192159	0.826533
O	1.393917	-0.971186	1.942160
H	1.902711	-0.542969	1.230359
O	-0.920127	-0.159846	-3.086427
H	-1.701168	-0.688462	-3.256805
O	2.376454	0.244942	-0.330386
H	1.895667	-0.403649	-0.921196
H	3.266734	0.311563	-0.674924
O	-2.098447	-0.201332	0.937122
H	-1.584060	0.237494	1.636413
H	-1.603679	-1.015365	0.731543
O	0.593114	2.244450	0.280110
H	-0.150718	2.071882	-0.323119
H	1.297440	1.627156	0.011715

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	0.972599
O1	H2	0.976778
H4	O15	0.972815
H5	O13	1.000039
H6	O17	0.976381
O7	H8	0.956818
O7	H11	0.999876
O9	H12	1.000504
O9	H10	0.957433
O13	H14	0.957191
O15	H16	0.974116
O17	H18	0.958378
O19	H20	1.000441
O19	H21	0.956945
O22	H23	0.972713
O22	H24	0.974530
O25	H26	0.973114
O25	H27	0.974250

Solvation input


CPCM Dielectric	-0.05703940Eh
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	-686.59823835	Eh
Nuclear Repulsion	625.11638093	Eh
Electronic Energy	-1311.71461927	Eh
One Electron Energy	-2192.74480233	Eh
Two Electron Energy	881.03018305	Eh
Potential Energy	-1368.98495827	Eh
Kinetic Energy	682.38671992	Eh
Virial Ratio	2.00617175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72811	-0.08914	-0.81725
y	0.16629	0.03438	0.20067
z	0.38568	0.00576	0.39144
μ [Debye]			2.35907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59823835	Eh
Dispersion correction	-0.01107693	Eh
Final Single Point Energy	-686.52196921	Eh
CPCM Dielectric	-0.0570394	Eh
Nuclear Repulsion	625.11638093	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF9_orca
O	1.040726	-1.502409	-1.772231
H	0.372765	-1.025093	-2.311567
H	0.531605	-1.911387	-1.045321
H	0.865763	-0.259548	2.321116
H	0.318454	-1.856686	1.120518
H	-1.216655	0.486303	-2.417672
O	-0.261021	1.156744	2.497876
H	-0.289696	1.786234	3.223997
O	-1.693908	1.451934	-1.038811
H	-2.434951	2.063179	-1.093573
H	0.076758	1.655638	1.701454
H	-1.915993	0.809877	-0.305497
O	-0.346920	-2.281828	0.507242
H	-0.453552	-3.186991	0.815631
O	1.420363	-0.982429	1.968961
H	1.912957	-0.571919	1.231055
O	-0.919576	-0.126858	-3.122473
H	-1.667511	-0.715052	-3.273005
O	2.371809	0.239910	-0.334233
H	1.899401	-0.398806	-0.941079
H	3.270895	0.314661	-0.667047
O	-2.129713	-0.212084	0.946044
H	-1.606160	0.259434	1.621832
H	-1.608507	-1.016533	0.751924
O	0.615194	2.274783	0.279950
H	-0.168283	2.092796	-0.276662
H	1.287830	1.622523	-0.002882

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	0.977172
O1	H2	0.982286
H4	O15	0.976807
H5	O13	0.999788
H6	O17	0.980289
O7	H8	0.961422
O7	H11	0.998638
O9	H12	0.999654
O9	H10	0.962166
O13	H14	0.962182
O15	H16	0.977585
O17	H18	0.963348
O19	H20	0.999695
O19	H21	0.961618
O22	H23	0.976282
O22	H24	0.977996
O25	H26	0.978147
O25	H27	0.978712

Solvation input


CPCM Dielectric	-0.06023614Eh
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	-686.60011532	Eh
Nuclear Repulsion	622.14156920	Eh
Electronic Energy	-1308.74168452	Eh
One Electron Energy	-2186.71762950	Eh
Two Electron Energy	877.97594498	Eh
Potential Energy	-1368.86039140	Eh
Kinetic Energy	682.26027608	Eh
Virial Ratio	2.00636097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84800	-0.10235	-0.95035
y	0.09415	0.03849	0.13263
z	0.48991	0.01028	0.50019
μ [Debye]			2.75049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.60011532	Eh
Dispersion correction	-0.0109959	Eh
Final Single Point Energy	-686.52435863	Eh
CPCM Dielectric	-0.06023614	Eh
Nuclear Repulsion	622.1415692	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF9_orca
O	1.023489	-1.515081	-1.802283
H	0.336401	-1.010852	-2.299265
H	0.531830	-1.910139	-1.052984
H	0.886444	-0.259875	2.329738
H	0.355133	-1.868308	1.105478
H	-1.249050	0.475884	-2.427186
O	-0.261204	1.154149	2.491843
H	-0.296533	1.772082	3.230747
O	-1.671853	1.436883	-1.038792
H	-2.414024	2.048316	-1.121322
H	0.099673	1.663160	1.715340
H	-1.922313	0.799482	-0.312662
O	-0.339412	-2.261730	0.510059
H	-0.466527	-3.169156	0.811984
O	1.452263	-0.990687	2.005223
H	1.928861	-0.589300	1.249257
O	-0.917226	-0.098700	-3.156854
H	-1.631761	-0.742324	-3.280406
O	2.353507	0.233881	-0.340228
H	1.904313	-0.408312	-0.958023
H	3.262273	0.320585	-0.651469
O	-2.170074	-0.218133	0.965301
H	-1.636786	0.271730	1.622428
H	-1.626689	-1.011265	0.774418
O	0.627963	2.308484	0.273174
H	-0.171995	2.101410	-0.255211
H	1.285376	1.634338	-0.002758

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	0.979412
O1	H2	0.986574
H4	O15	0.979565
H5	O13	0.995840
H6	O17	0.986240
O7	H8	0.963882
O7	H11	0.996133
O9	H12	0.998136
O9	H10	0.965132
O13	H14	0.964748
O15	H16	0.979664
O17	H18	0.969576
O19	H20	0.997927
O19	H21	0.964492
O22	H23	0.977843
O22	H24	0.980185
O25	H26	0.980818
O25	H27	0.981225

Solvation input


CPCM Dielectric	-0.06304177Eh
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	-686.60023285	Eh
Nuclear Repulsion	619.58302369	Eh
Electronic Energy	-1306.18325654	Eh
One Electron Energy	-2181.53271175	Eh
Two Electron Energy	875.34945521	Eh
Potential Energy	-1368.77840137	Eh
Kinetic Energy	682.17816852	Eh
Virial Ratio	2.00648227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84924	-0.11907	-0.96831
y	0.01609	0.04605	0.06214
z	0.55204	0.01813	0.57017
μ [Debye]			2.86061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.60023285	Eh
Dispersion correction	-0.01092306	Eh
Final Single Point Energy	-686.52498162	Eh
CPCM Dielectric	-0.06304177	Eh
Nuclear Repulsion	619.58302369	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF9_orca
O	1.014940	-1.520156	-1.811522
H	0.334024	-1.019801	-2.312949
H	0.518326	-1.907099	-1.063937
H	0.911334	-0.263356	2.342512
H	0.340042	-1.863810	1.128235
H	-1.241576	0.476858	-2.436903
O	-0.253968	1.145455	2.492995
H	-0.296117	1.758230	3.235425
O	-1.660290	1.423388	-1.043189
H	-2.400294	2.035225	-1.138568
H	0.086215	1.667382	1.718857
H	-1.922188	0.793430	-0.316656
O	-0.333610	-2.252203	0.508344
H	-0.471328	-3.159600	0.804391
O	1.475244	-0.993632	2.017321
H	1.944278	-0.590602	1.259021
O	-0.914010	-0.103658	-3.158875
H	-1.630691	-0.732327	-3.287788
O	2.345377	0.235040	-0.341507
H	1.894010	-0.397479	-0.964496
H	3.253628	0.321791	-0.651185
O	-2.185097	-0.220927	0.977451
H	-1.649732	0.269102	1.630963
H	-1.637377	-1.010287	0.786098
O	0.628572	2.321182	0.270002
H	-0.165776	2.105908	-0.259380
H	1.288149	1.648548	0.000893

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	0.977361
O1	H2	0.982563
H4	O15	0.978288
H5	O13	0.994445
H6	O17	0.982620
O7	H8	0.963573
O7	H11	0.993691
O9	H12	0.996638
O9	H10	0.964908
O13	H14	0.964354
O15	H16	0.978491
O17	H18	0.962016
O19	H20	0.995956
O19	H21	0.963507
O22	H23	0.976638
O22	H24	0.979644
O25	H26	0.978559
O25	H27	0.979744

Solvation input


CPCM Dielectric	-0.06305778Eh
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	-686.60026808	Eh
Nuclear Repulsion	619.00276755	Eh
Electronic Energy	-1305.60303563	Eh
One Electron Energy	-2180.36605411	Eh
Two Electron Energy	874.76301848	Eh
Potential Energy	-1368.81755264	Eh
Kinetic Energy	682.21728455	Eh
Virial Ratio	2.00642462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89844	-0.12920	-1.02764
y	0.05255	0.04681	0.09937
z	0.54311	0.01908	0.56219
μ [Debye]			2.98808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.60026808	Eh
Dispersion correction	-0.01089012	Eh
Final Single Point Energy	-686.52539086	Eh
CPCM Dielectric	-0.06305778	Eh
Nuclear Repulsion	619.00276755	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF9_orca
O	1.004058	-1.522570	-1.821510
H	0.331882	-1.022940	-2.330399
H	0.503358	-1.902811	-1.074789
H	0.932285	-0.269555	2.358999
H	0.339275	-1.859861	1.126613
H	-1.226969	0.474986	-2.445356
O	-0.250352	1.136628	2.497822
H	-0.294645	1.746751	3.240345
O	-1.653233	1.409071	-1.050333
H	-2.389483	2.021253	-1.153843
H	0.088685	1.661050	1.728308
H	-1.919632	0.789469	-0.320374
O	-0.338893	-2.240845	0.512220
H	-0.476248	-3.147583	0.803540
O	1.495482	-0.995705	2.029581
H	1.958123	-0.589778	1.271411
O	-0.911901	-0.101500	-3.173915
H	-1.623851	-0.737514	-3.289366
O	2.338849	0.237306	-0.341497
H	1.886474	-0.392514	-0.962345
H	3.244619	0.323423	-0.652962
O	-2.200490	-0.220057	0.991402
H	-1.663178	0.265068	1.643946
H	-1.655283	-1.008073	0.797908
O	0.626947	2.332379	0.266955
H	-0.162661	2.115503	-0.264525
H	1.288873	1.665139	-0.002293

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	0.976154
O1	H2	0.980010
H4	O15	0.976218
H5	O13	0.991231
H6	O17	0.981021
O7	H8	0.962056
O7	H11	0.991018
O9	H12	0.993839
O9	H10	0.963091
O13	H14	0.962241
O15	H16	0.976542
O17	H18	0.961621
O19	H20	0.993362
O19	H21	0.961689
O22	H23	0.974610
O22	H24	0.977579
O25	H26	0.976211
O25	H27	0.977676

Solvation input


CPCM Dielectric	-0.06317065Eh
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	-686.59996733	Eh
Nuclear Repulsion	618.10903481	Eh
Electronic Energy	-1304.70900214	Eh
One Electron Energy	-2178.54305049	Eh
Two Electron Energy	873.83404835	Eh
Potential Energy	-1368.86085675	Eh
Kinetic Energy	682.26088941	Eh
Virial Ratio	2.00635985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88173	-0.13608	-1.01781
y	0.05210	0.04833	0.10043
z	0.54383	0.02195	0.56579
μ [Debye]			2.97090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59996733	Eh
Dispersion correction	-0.01085253	Eh
Final Single Point Energy	-686.52559296	Eh
CPCM Dielectric	-0.06317065	Eh
Nuclear Repulsion	618.10903481	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF9_orca
O	0.997122	-1.526466	-1.832441
H	0.332069	-1.019217	-2.344609
H	0.494052	-1.897430	-1.083097
H	0.950908	-0.275471	2.372557
H	0.337033	-1.858293	1.128852
H	-1.220042	0.469926	-2.452873
O	-0.244117	1.129796	2.504458
H	-0.291077	1.737754	3.247826
O	-1.648766	1.395923	-1.054694
H	-2.382915	2.007731	-1.171508
H	0.086518	1.658606	1.736895
H	-1.921918	0.786400	-0.321324
O	-0.343890	-2.231226	0.516155
H	-0.485509	-3.138114	0.803717
O	1.516011	-0.998605	2.042305
H	1.968619	-0.594376	1.277723
O	-0.911149	-0.099440	-3.190973
H	-1.616129	-0.744234	-3.301417
O	2.335604	0.239104	-0.342430
H	1.883980	-0.390028	-0.961438
H	3.239886	0.326322	-0.656338
O	-2.216177	-0.219535	1.006986
H	-1.675067	0.267443	1.654771
H	-1.668824	-1.003983	0.808626
O	0.627310	2.345410	0.264145
H	-0.161171	2.120905	-0.265529
H	1.289732	1.677942	-0.000811

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	0.975813
O1	H2	0.980772
H4	O15	0.975362
H5	O13	0.989006
H6	O17	0.982031
O7	H8	0.961465
O7	H11	0.988996
O9	H12	0.991949
O9	H10	0.962772
O13	H14	0.961870
O15	H16	0.976136
O17	H18	0.961745
O19	H20	0.991434
O19	H21	0.961182
O22	H23	0.974460
O22	H24	0.976883
O25	H26	0.976043
O25	H27	0.976994

Solvation input


CPCM Dielectric	-0.06378293Eh
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	-686.59953596	Eh
Nuclear Repulsion	616.76106212	Eh
Electronic Energy	-1303.36059808	Eh
One Electron Energy	-2175.82574530	Eh
Two Electron Energy	872.46514722	Eh
Potential Energy	-1368.86928892	Eh
Kinetic Energy	682.26975296	Eh
Virial Ratio	2.00634615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88542	-0.14388	-1.02931
y	0.05157	0.05016	0.10174
z	0.53687	0.02366	0.56053
μ [Debye]			2.99028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59953596	Eh
Dispersion correction	-0.01080687	Eh
Final Single Point Energy	-686.52566588	Eh
CPCM Dielectric	-0.06378293	Eh
Nuclear Repulsion	616.76106212	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF9_orca
O	0.996628	-1.526492	-1.833865
H	0.334817	-1.021875	-2.353540
H	0.491620	-1.894817	-1.084957
H	0.956209	-0.277715	2.376464
H	0.335770	-1.858759	1.126703
H	-1.218819	0.466989	-2.457526
O	-0.242872	1.127780	2.510079
H	-0.288907	1.735943	3.253508
O	-1.648952	1.391599	-1.056815
H	-2.383567	2.001597	-1.178806
H	0.092040	1.654819	1.743987
H	-1.922824	0.784746	-0.322438
O	-0.349829	-2.228352	0.518369
H	-0.491897	-3.135686	0.804993
O	1.522307	-0.999167	2.044269
H	1.972468	-0.595799	1.278373
O	-0.910699	-0.100250	-3.197950
H	-1.612945	-0.747270	-3.311759
O	2.337955	0.240809	-0.341452
H	1.883876	-0.385747	-0.960855
H	3.240996	0.328326	-0.659889
O	-2.220178	-0.216684	1.013666
H	-1.679081	0.270974	1.660852
H	-1.674316	-1.002076	0.815216
O	0.626083	2.348616	0.264600
H	-0.162711	2.123550	-0.264542
H	1.288917	1.681866	-0.001166

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	0.975479
O1	H2	0.981170
H4	O15	0.975353
H5	O13	0.988289
H6	O17	0.982306
O7	H8	0.961597
O7	H11	0.988349
O9	H12	0.991255
O9	H10	0.962621
O13	H14	0.962077
O15	H16	0.975678
O17	H18	0.961632
O19	H20	0.991171
O19	H21	0.961532
O22	H23	0.974395
O22	H24	0.976826
O25	H26	0.976136
O25	H27	0.977004

Solvation input


CPCM Dielectric	-0.06382098Eh
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	-686.59934819	Eh
Nuclear Repulsion	616.17041398	Eh
Electronic Energy	-1302.76976217	Eh
One Electron Energy	-2174.65821201	Eh
Two Electron Energy	871.88844984	Eh
Potential Energy	-1368.86921962	Eh
Kinetic Energy	682.26987143	Eh
Virial Ratio	2.00634570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88167	-0.14530	-1.02697
y	0.04441	0.04957	0.09398
z	0.51841	0.02318	0.54159
μ [Debye]			2.96074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59934819	Eh
Dispersion correction	-0.01078488	Eh
Final Single Point Energy	-686.52568583	Eh
CPCM Dielectric	-0.06382098	Eh
Nuclear Repulsion	616.17041398	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF9_orca
O	0.996628	-1.526492	-1.833865
H	0.334817	-1.021875	-2.353540
H	0.491620	-1.894817	-1.084957
H	0.956209	-0.277715	2.376464
H	0.335770	-1.858759	1.126703
H	-1.218819	0.466989	-2.457526
O	-0.242872	1.127780	2.510079
H	-0.288907	1.735943	3.253508
O	-1.648952	1.391599	-1.056815
H	-2.383567	2.001597	-1.178806
H	0.092040	1.654819	1.743987
H	-1.922824	0.784746	-0.322438
O	-0.349829	-2.228352	0.518369
H	-0.491897	-3.135686	0.804993
O	1.522307	-0.999167	2.044269
H	1.972468	-0.595799	1.278373
O	-0.910699	-0.100250	-3.197950
H	-1.612945	-0.747270	-3.311759
O	2.337955	0.240809	-0.341452
H	1.883876	-0.385747	-0.960855
H	3.240996	0.328326	-0.659889
O	-2.220178	-0.216684	1.013666
H	-1.679081	0.270974	1.660852
H	-1.674316	-1.002076	0.815216
O	0.626083	2.348616	0.264600
H	-0.162711	2.123550	-0.264542
H	1.288917	1.681866	-0.001166

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	0.975479
O1	H2	0.981170
H4	O15	0.975353
H5	O13	0.988289
H6	O17	0.982306
O7	H8	0.961597
O7	H11	0.988349
O9	H12	0.991255
O9	H10	0.962621
O13	H14	0.962077
O15	H16	0.975678
O17	H18	0.961632
O19	H20	0.991171
O19	H21	0.961532
O22	H23	0.974395
O22	H24	0.976826
O25	H26	0.976136
O25	H27	0.977004

Solvation input


CPCM Dielectric	-0.06382130Eh
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	-686.59932982	Eh
Nuclear Repulsion	616.17041398	Eh
Electronic Energy	-1302.76974380	Eh
One Electron Energy	-2174.65683337	Eh
Two Electron Energy	871.88708956	Eh
Potential Energy	-1368.86774827	Eh
Kinetic Energy	682.26841845	Eh
Virial Ratio	2.00634781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88167	-0.14543	-1.02710
y	0.04441	0.04955	0.09396
z	0.51841	0.02318	0.54159
μ [Debye]			2.96103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59932982	Eh
Dispersion correction	-0.01078488	Eh
Final Single Point Energy	-686.52566746	Eh
CPCM Dielectric	-0.0638213	Eh
Nuclear Repulsion	616.17041398	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