/9H2O/9Agua-solo/water CONF76

Title:	/9H2O/9Agua-solo/water CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497283
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 CONF76_orca
O	0.773158	-1.243467	-1.790790
H	-0.055390	-0.722949	-1.750232
H	0.690415	-1.871763	-1.051558
H	0.274027	-0.043464	1.736863
H	0.783253	-1.939345	1.132745
H	-2.298263	0.073460	-1.816179
O	1.004936	2.862949	-0.083339
H	1.537545	2.064418	-0.284223
O	-0.817766	2.830886	-2.090066
H	-1.551439	3.376651	-1.788015
H	0.445893	2.592546	0.655377
H	-0.133681	2.918476	-1.384955
O	0.431338	-2.715201	0.632941
H	0.992023	-3.458207	0.877513
O	1.174014	-0.414528	1.860138
H	1.693011	-0.043582	1.124357
O	-1.459595	0.323750	-1.415562
H	-1.277368	1.246662	-1.720967
O	2.338563	0.527544	-0.528358
H	3.259859	0.456619	-0.811188
H	1.823738	-0.120667	-1.071798
O	-2.060119	-2.405635	1.815220
H	-1.216174	-2.640887	1.380347
H	-1.883745	-2.515803	2.754864
O	-1.468004	0.333718	1.397785
H	-1.477448	0.386664	0.423682
H	-1.773831	-0.573282	1.589547

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	0.973687
O1	H2	0.979324
H4	O15	0.981255
H5	O13	0.987725
H6	O17	0.962550
O7	H11	0.965064
O7	H8	0.980652
O9	H12	0.986319
O9	H10	0.963001
O13	H14	0.962414
O15	H16	0.973824
O17	H18	0.989063
O19	H21	0.990227
O19	H20	0.966338
O22	H24	0.962380
O22	H23	0.978111
O25	H26	0.975587
O25	H27	0.976193

Solvation input


CPCM Dielectric	-0.07315621Eh
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	-686.59081001	Eh
Nuclear Repulsion	603.20875077	Eh
Electronic Energy	-1289.79956078	Eh
One Electron Energy	-2148.53545258	Eh
Two Electron Energy	858.73589180	Eh
Potential Energy	-1368.84680597	Eh
Kinetic Energy	682.25599596	Eh
Virial Ratio	2.00635365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00052	0.09217	0.09165
y	-0.84441	0.03774	-0.80668
z	0.33315	-0.25589	0.07725
μ [Debye]			2.07292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59081001	Eh
Dispersion correction	-0.01055814	Eh
Final Single Point Energy	-686.52202776	Eh
CPCM Dielectric	-0.07315621	Eh
Nuclear Repulsion	603.20875077	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF76_orca
O	0.772984	-1.243644	-1.791383
H	-0.055564	-0.723273	-1.749713
H	0.690749	-1.872441	-1.052592
H	0.275053	-0.044691	1.740232
H	0.784158	-1.939745	1.135203
H	-2.298390	0.076059	-1.816160
O	1.005122	2.864648	-0.085351
H	1.537652	2.065556	-0.284005
O	-0.817412	2.833219	-2.090382
H	-1.551465	3.377044	-1.787689
H	0.448888	2.595755	0.653468
H	-0.136348	2.918732	-1.382868
O	0.432737	-2.714825	0.633450
H	0.992465	-3.458360	0.878627
O	1.175735	-0.414977	1.859150
H	1.689549	-0.043028	1.120188
O	-1.459508	0.325395	-1.415841
H	-1.273859	1.246896	-1.724678
O	2.338601	0.529451	-0.530423
H	3.256997	0.454114	-0.808440
H	1.824431	-0.121262	-1.071678
O	-2.061563	-2.405814	1.815088
H	-1.215932	-2.639806	1.383788
H	-1.886075	-2.518077	2.754173
O	-1.467164	0.332060	1.397955
H	-1.479800	0.381395	0.423632
H	-1.773095	-0.574816	1.590399

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	0.973633
O1	H2	0.979293
H4	O15	0.981061
H5	O13	0.987928
H6	O17	0.962365
O7	H11	0.963096
O7	H8	0.980612
O9	H12	0.985767
O9	H10	0.962394
O13	H14	0.962420
O15	H16	0.973866
O17	H18	0.989449
O19	H21	0.990331
O19	H20	0.962507
O22	H24	0.961915
O22	H23	0.977683
O25	H26	0.975653
O25	H27	0.976244

Solvation input


CPCM Dielectric	-0.07313961Eh
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	-686.59086188	Eh
Nuclear Repulsion	603.16307761	Eh
Electronic Energy	-1289.75393949	Eh
One Electron Energy	-2148.43241074	Eh
Two Electron Energy	858.67847125	Eh
Potential Energy	-1368.86561180	Eh
Kinetic Energy	682.27474992	Eh
Virial Ratio	2.00632606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00803	0.09192	0.08389
y	-0.85814	0.03870	-0.81944
z	0.34740	-0.25516	0.09224
μ [Debye]			2.10683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59086188	Eh
Dispersion correction	-0.01055535	Eh
Final Single Point Energy	-686.52211832	Eh
CPCM Dielectric	-0.07313961	Eh
Nuclear Repulsion	603.16307761	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF76_orca
O	0.773762	-1.245154	-1.791062
H	-0.054219	-0.723798	-1.750857
H	0.690244	-1.872672	-1.051351
H	0.275262	-0.044703	1.735492
H	0.787611	-1.938789	1.134085
H	-2.297755	0.076241	-1.815965
O	1.006477	2.868123	-0.087381
H	1.537377	2.068031	-0.286154
O	-0.817302	2.834398	-2.090846
H	-1.549046	3.379619	-1.785672
H	0.451206	2.599577	0.651339
H	-0.133553	2.920663	-1.386226
O	0.433334	-2.715545	0.636511
H	0.993957	-3.458355	0.881850
O	1.174855	-0.415266	1.859734
H	1.690740	-0.045487	1.121002
O	-1.458518	0.326119	-1.416930
H	-1.277275	1.250208	-1.720910
O	2.336633	0.529644	-0.529910
H	3.253879	0.451846	-0.805968
H	1.821491	-0.117905	-1.073933
O	-2.064186	-2.407385	1.816762
H	-1.219224	-2.641002	1.384484
H	-1.884813	-2.520588	2.754897
O	-1.469566	0.329306	1.398844
H	-1.477731	0.377062	0.424202
H	-1.774694	-0.578622	1.588107

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	0.973615
O1	H2	0.979276
H4	O15	0.980826
H5	O13	0.988151
H6	O17	0.962282
O7	H11	0.962367
O7	H8	0.980568
O9	H12	0.985618
O9	H10	0.962209
O13	H14	0.962422
O15	H16	0.973960
O17	H18	0.989542
O19	H21	0.990279
O19	H20	0.961042
O22	H24	0.961814
O22	H23	0.977447
O25	H26	0.975845
O25	H27	0.976349

Solvation input


CPCM Dielectric	-0.07323876Eh
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	-686.59080642	Eh
Nuclear Repulsion	603.02388152	Eh
Electronic Energy	-1289.61468793	Eh
One Electron Energy	-2148.13427354	Eh
Two Electron Energy	858.51958560	Eh
Potential Energy	-1368.86713627	Eh
Kinetic Energy	682.27632985	Eh
Virial Ratio	2.00632365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00206	0.09245	0.09452
y	-0.85496	0.04020	-0.81476
z	0.33875	-0.25443	0.08432
μ [Debye]			2.09582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59080642	Eh
Dispersion correction	-0.01055213	Eh
Final Single Point Energy	-686.52210456	Eh
CPCM Dielectric	-0.07323876	Eh
Nuclear Repulsion	603.02388152	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF76_orca
O	0.773085	-1.245117	-1.791232
H	-0.055189	-0.724392	-1.749850
H	0.690848	-1.873113	-1.051783
H	0.275889	-0.045841	1.737731
H	0.786171	-1.939649	1.136464
H	-2.297822	0.077614	-1.816266
O	1.007107	2.869561	-0.087874
H	1.537764	2.069445	-0.287093
O	-0.816741	2.835131	-2.091133
H	-1.549450	3.379521	-1.786549
H	0.451883	2.600729	0.651042
H	-0.133967	2.921961	-1.385591
O	0.434192	-2.715795	0.636280
H	0.994643	-3.458557	0.882170
O	1.176147	-0.415909	1.858935
H	1.689700	-0.044075	1.119599
O	-1.458910	0.327094	-1.416266
H	-1.275115	1.249805	-1.722874
O	2.335657	0.530341	-0.530963
H	3.253604	0.452281	-0.805933
H	1.821676	-0.119688	-1.073060
O	-2.064460	-2.407939	1.816170
H	-1.218958	-2.642115	1.385242
H	-1.886253	-2.521282	2.754606
O	-1.468537	0.328358	1.399142
H	-1.479329	0.376434	0.424544
H	-1.774694	-0.579235	1.588688

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	0.973615
O1	H2	0.979237
H4	O15	0.980870
H5	O13	0.988168
H6	O17	0.962296
O7	H11	0.962570
O7	H8	0.980546
O9	H12	0.985652
O9	H10	0.962286
O13	H14	0.962425
O15	H16	0.973969
O17	H18	0.989538
O19	H21	0.990244
O19	H20	0.961420
O22	H24	0.961908
O22	H23	0.977451
O25	H26	0.975843
O25	H27	0.976414

Solvation input


CPCM Dielectric	-0.07317083Eh
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	-686.59080576	Eh
Nuclear Repulsion	602.98696670	Eh
Electronic Energy	-1289.57777245	Eh
One Electron Energy	-2148.06888490	Eh
Two Electron Energy	858.49111245	Eh
Potential Energy	-1368.86596731	Eh
Kinetic Energy	682.27516156	Eh
Virial Ratio	2.00632537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00306	0.09218	0.08911
y	-0.85867	0.04065	-0.81802
z	0.34541	-0.25383	0.09158
μ [Debye]			2.10445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59080576	Eh
Dispersion correction	-0.01054962	Eh
Final Single Point Energy	-686.52210306	Eh
CPCM Dielectric	-0.07317083	Eh
Nuclear Repulsion	602.9869667	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF76_orca
O	0.772574	-1.245992	-1.790942
H	-0.055368	-0.724706	-1.751056
H	0.689228	-1.873315	-1.051098
H	0.275574	-0.046532	1.739653
H	0.787137	-1.939941	1.136697
H	-2.297940	0.078847	-1.815705
O	1.008128	2.871632	-0.090176
H	1.540052	2.071552	-0.286069
O	-0.817558	2.836382	-2.091850
H	-1.549731	3.381140	-1.786228
H	0.453223	2.605245	0.650518
H	-0.134348	2.921629	-1.386375
O	0.434690	-2.716547	0.637559
H	0.995404	-3.459112	0.883414
O	1.176577	-0.415852	1.858704
H	1.688456	-0.044313	1.117906
O	-1.458314	0.327746	-1.416725
H	-1.273797	1.249994	-1.724186
O	2.334560	0.530839	-0.531080
H	3.253656	0.450724	-0.804801
H	1.820256	-0.119371	-1.072721
O	-2.064908	-2.409344	1.815959
H	-1.219206	-2.642761	1.384897
H	-1.887131	-2.523418	2.754541
O	-1.469265	0.327528	1.398558
H	-1.479719	0.373853	0.423958
H	-1.773290	-0.580340	1.590801

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	0.973576
O1	H2	0.979192
H4	O15	0.981008
H5	O13	0.988167
H6	O17	0.962345
O7	H11	0.963073
O7	H8	0.980533
O9	H10	0.962415
O9	H12	0.985768
O13	H14	0.962418
O15	H16	0.974086
O17	H18	0.989505
O19	H21	0.990281
O19	H20	0.962330
O22	H24	0.962057
O22	H23	0.977502
O25	H26	0.975756
O25	H27	0.976531

Solvation input


CPCM Dielectric	-0.07317938Eh
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	-686.59075454	Eh
Nuclear Repulsion	602.88743320	Eh
Electronic Energy	-1289.47818774	Eh
One Electron Energy	-2147.87412780	Eh
Two Electron Energy	858.39594005	Eh
Potential Energy	-1368.86116195	Eh
Kinetic Energy	682.27040740	Eh
Virial Ratio	2.00633231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00043	0.09348	0.09305
y	-0.86034	0.04123	-0.81910
z	0.35303	-0.25402	0.09901
μ [Debye]			2.11045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59075454	Eh
Dispersion correction	-0.01054581	Eh
Final Single Point Energy	-686.52205778	Eh
CPCM Dielectric	-0.07317938	Eh
Nuclear Repulsion	602.8874332	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF76_orca
O	0.771835	-1.246285	-1.790908
H	-0.056333	-0.725536	-1.749934
H	0.689830	-1.873959	-1.051220
H	0.275814	-0.046956	1.738739
H	0.786693	-1.940517	1.138261
H	-2.297461	0.079559	-1.816039
O	1.010163	2.874333	-0.090997
H	1.539189	2.073068	-0.289888
O	-0.816938	2.837380	-2.091816
H	-1.549648	3.382006	-1.787208
H	0.454883	2.607493	0.649262
H	-0.134107	2.924134	-1.386105
O	0.435443	-2.717082	0.638165
H	0.996069	-3.459508	0.884638
O	1.176789	-0.416019	1.858401
H	1.688991	-0.044701	1.117615
O	-1.458177	0.328646	-1.416466
H	-1.273987	1.251131	-1.723334
O	2.333477	0.531131	-0.530913
H	3.252901	0.450254	-0.803431
H	1.819689	-0.119765	-1.072253
O	-2.065101	-2.411141	1.816182
H	-1.219088	-2.644310	1.385614
H	-1.887657	-2.524754	2.754894
O	-1.469424	0.325316	1.399026
H	-1.479574	0.373959	0.424537
H	-1.775334	-0.582309	1.589333

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	0.973570
O1	H2	0.979143
H4	O15	0.980960
H5	O13	0.988193
H6	O17	0.962341
O7	H11	0.963080
O7	H8	0.980536
O9	H10	0.962428
O9	H12	0.985805
O13	H14	0.962417
O15	H16	0.974162
O17	H18	0.989481
O19	H21	0.990299
O19	H20	0.962366
O22	H24	0.962068
O22	H23	0.977494
O25	H26	0.975755
O25	H27	0.976515

Solvation input


CPCM Dielectric	-0.07321892Eh
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	-686.59083935	Eh
Nuclear Repulsion	602.81096533	Eh
Electronic Energy	-1289.40180468	Eh
One Electron Energy	-2147.72303143	Eh
Two Electron Energy	858.32122675	Eh
Potential Energy	-1368.86200361	Eh
Kinetic Energy	682.27116425	Eh
Virial Ratio	2.00633132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00438	0.09317	0.08879
y	-0.86005	0.04205	-0.81800
z	0.35137	-0.25458	0.09679
μ [Debye]			2.10583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59083935	Eh
Dispersion correction	-0.01054291	Eh
Final Single Point Energy	-686.5221511	Eh
CPCM Dielectric	-0.07321892	Eh
Nuclear Repulsion	602.81096533	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF76_orca
O	0.771150	-1.246933	-1.790387
H	-0.056871	-0.725989	-1.748745
H	0.689723	-1.874693	-1.050730
H	0.275865	-0.048162	1.739220
H	0.787045	-1.941213	1.138763
H	-2.297217	0.080943	-1.816376
O	1.011018	2.877317	-0.093459
H	1.540777	2.076155	-0.290685
O	-0.816980	2.838794	-2.092640
H	-1.549141	3.382831	-1.785882
H	0.456768	2.611469	0.647507
H	-0.132097	2.926373	-1.389098
O	0.435897	-2.718249	0.639246
H	0.996943	-3.460260	0.886026
O	1.177121	-0.416705	1.857484
H	1.688044	-0.043320	1.116822
O	-1.458211	0.329857	-1.416213
H	-1.273498	1.252109	-1.723452
O	2.332023	0.531643	-0.531244
H	3.251297	0.449393	-0.801720
H	1.818868	-0.119882	-1.072365
O	-2.065340	-2.412547	1.816452
H	-1.219309	-2.646967	1.386768
H	-1.888941	-2.527812	2.755077
O	-1.469450	0.323303	1.399466
H	-1.480785	0.372326	0.424966
H	-1.775764	-0.584213	1.589353

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	0.973553
O1	H2	0.979150
H4	O15	0.980853
H5	O13	0.988234
H6	O17	0.962299
O7	H11	0.962756
O7	H8	0.980512
O9	H10	0.962360
O9	H12	0.985752
O13	H14	0.962421
O15	H16	0.974186
O17	H18	0.989476
O19	H21	0.990265
O19	H20	0.961762
O22	H24	0.961987
O22	H23	0.977420
O25	H26	0.975798
O25	H27	0.976458

Solvation input


CPCM Dielectric	-0.07313217Eh
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	-686.59083270	Eh
Nuclear Repulsion	602.72883587	Eh
Electronic Energy	-1289.31966857	Eh
One Electron Energy	-2147.56272018	Eh
Two Electron Energy	858.24305161	Eh
Potential Energy	-1368.86481734	Eh
Kinetic Energy	682.27398464	Eh
Virial Ratio	2.00632715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00229	0.09328	0.09099
y	-0.86055	0.04320	-0.81735
z	0.35628	-0.25447	0.10181
μ [Debye]			2.10634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5908327	Eh
Dispersion correction	-0.01053852	Eh
Final Single Point Energy	-686.52215755	Eh
CPCM Dielectric	-0.07313217	Eh
Nuclear Repulsion	602.72883587	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF76_orca
O	0.771150	-1.246933	-1.790387
H	-0.056871	-0.725989	-1.748745
H	0.689723	-1.874693	-1.050730
H	0.275865	-0.048162	1.739220
H	0.787045	-1.941213	1.138763
H	-2.297217	0.080943	-1.816376
O	1.011018	2.877317	-0.093459
H	1.540777	2.076155	-0.290685
O	-0.816980	2.838794	-2.092640
H	-1.549141	3.382831	-1.785882
H	0.456768	2.611469	0.647507
H	-0.132097	2.926373	-1.389098
O	0.435897	-2.718249	0.639246
H	0.996943	-3.460260	0.886026
O	1.177121	-0.416705	1.857484
H	1.688044	-0.043320	1.116822
O	-1.458211	0.329857	-1.416213
H	-1.273498	1.252109	-1.723452
O	2.332023	0.531643	-0.531244
H	3.251297	0.449393	-0.801720
H	1.818868	-0.119882	-1.072365
O	-2.065340	-2.412547	1.816452
H	-1.219309	-2.646967	1.386768
H	-1.888941	-2.527812	2.755077
O	-1.469450	0.323303	1.399466
H	-1.480785	0.372326	0.424966
H	-1.775764	-0.584213	1.589353

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	0.973553
O1	H2	0.979150
H4	O15	0.980853
H5	O13	0.988234
H6	O17	0.962299
O7	H11	0.962756
O7	H8	0.980512
O9	H10	0.962360
O9	H12	0.985752
O13	H14	0.962421
O15	H16	0.974186
O17	H18	0.989476
O19	H21	0.990265
O19	H20	0.961762
O22	H24	0.961987
O22	H23	0.977420
O25	H26	0.975798
O25	H27	0.976458

Solvation input


CPCM Dielectric	-0.07313633Eh
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	-686.59078529	Eh
Nuclear Repulsion	602.72883587	Eh
Electronic Energy	-1289.31962116	Eh
One Electron Energy	-2147.56211998	Eh
Two Electron Energy	858.24249882	Eh
Potential Energy	-1368.86414785	Eh
Kinetic Energy	682.27336256	Eh
Virial Ratio	2.00632800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00229	0.09326	0.09098
y	-0.86055	0.04357	-0.81698
z	0.35628	-0.25463	0.10165
μ [Debye]			2.10535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59078529	Eh
Dispersion correction	-0.01053852	Eh
Final Single Point Energy	-686.52211013	Eh
CPCM Dielectric	-0.07313633	Eh
Nuclear Repulsion	602.72883587	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