/9H2O/9Agua-solo/water CONF90

Title:	/9H2O/9Agua-solo/water CONF90_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497307
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 CONF90_orca
O	0.529230	-1.187004	-2.043444
H	0.409291	-0.226544	-2.222501
H	-0.297478	-1.468719	-1.615409
H	-0.036537	-2.571941	2.176828
H	-1.016729	-2.472135	0.280105
H	-0.426530	1.747590	-1.785898
O	0.959773	0.582863	1.954245
H	1.043956	1.457748	1.528087
O	-1.397322	2.245861	-0.439742
H	-2.224622	2.717912	-0.585798
H	1.387776	-0.039107	1.337414
H	-1.599949	1.507283	0.195356
O	-1.604656	-1.970077	-0.331250
H	-2.378989	-2.523699	-0.472936
O	0.200916	-3.049893	1.375712
H	0.938272	-2.525653	0.998615
O	0.207387	1.468207	-2.481204
H	-0.271139	1.577194	-3.309856
O	1.981784	-1.339474	0.182802
H	1.521402	-1.259750	-0.693395
H	2.899894	-1.552703	-0.008335
O	-1.697284	0.276199	1.296189
H	-0.764609	0.310196	1.605327
H	-1.746037	-0.521575	0.733388
O	0.995109	3.075516	0.645801
H	1.576242	2.898198	-0.098362
H	0.098382	2.936039	0.280592

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	0.984343
O1	H3	0.972637
H4	O15	0.962605
H5	O13	0.985634
H6	O17	0.981507
O7	H11	0.974943
O7	H8	0.976791
O9	H12	0.994940
O9	H10	0.963634
O13	H14	0.962374
O15	H16	0.980165
O17	H18	0.963083
O19	H20	0.992990
O19	H21	0.961731
O22	H23	0.983161
O22	H24	0.977530
O25	H27	0.978239
O25	H26	0.960695

Solvation input


CPCM Dielectric	-0.07178134Eh
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	-686.59115985	Eh
Nuclear Repulsion	606.93660906	Eh
Electronic Energy	-1293.52776892	Eh
One Electron Energy	-2156.13648140	Eh
Two Electron Energy	862.60871248	Eh
Potential Energy	-1368.87469480	Eh
Kinetic Energy	682.28353495	Eh
Virial Ratio	2.00631354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02986	-0.09099	-1.12085
y	-0.17818	-0.07581	-0.25399
z	-1.64391	-0.17586	-1.81977
μ [Debye]			5.47071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59115985	Eh
Dispersion correction	-0.01051734	Eh
Final Single Point Energy	-686.52159066	Eh
CPCM Dielectric	-0.07178134	Eh
Nuclear Repulsion	606.93660906	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF90_orca
O	0.529632	-1.185668	-2.045113
H	0.407867	-0.225211	-2.221336
H	-0.296426	-1.468819	-1.616722
H	-0.036129	-2.574372	2.178110
H	-1.014690	-2.473069	0.277754
H	-0.426453	1.746605	-1.788745
O	0.959356	0.584422	1.956556
H	1.045829	1.459215	1.530250
O	-1.399560	2.245558	-0.440766
H	-2.222467	2.724036	-0.581719
H	1.385265	-0.037973	1.339528
H	-1.602593	1.507657	0.195321
O	-1.604268	-1.971819	-0.332639
H	-2.378016	-2.526634	-0.471175
O	0.202113	-3.050830	1.375862
H	0.938712	-2.525181	0.998192
O	0.206061	1.470245	-2.486506
H	-0.277420	1.572560	-3.311816
O	1.981196	-1.336393	0.182998
H	1.520882	-1.263596	-0.693650
H	2.899221	-1.552650	-0.006381
O	-1.699620	0.275908	1.296299
H	-0.766569	0.311672	1.604522
H	-1.745597	-0.520463	0.731796
O	0.994969	3.076962	0.647855
H	1.583381	2.899679	-0.092437
H	0.102854	2.930697	0.276292

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	0.984052
O1	H3	0.972659
H4	O15	0.963002
H5	O13	0.985613
H6	O17	0.981488
O7	H11	0.974422
O7	H8	0.976973
O9	H12	0.995152
O9	H10	0.962281
O13	H14	0.962132
O15	H16	0.980571
O17	H18	0.961956
O19	H20	0.992824
O19	H21	0.961978
O22	H23	0.983293
O22	H24	0.977233
O25	H27	0.977406
O25	H26	0.962128

Solvation input


CPCM Dielectric	-0.07190035Eh
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	-686.59109179	Eh
Nuclear Repulsion	606.66764033	Eh
Electronic Energy	-1293.25873212	Eh
One Electron Energy	-2155.58384031	Eh
Two Electron Energy	862.32510819	Eh
Potential Energy	-1368.87509204	Eh
Kinetic Energy	682.28400025	Eh
Virial Ratio	2.00631275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01723	-0.08976	-1.10700
y	-0.19362	-0.07539	-0.26902
z	-1.63252	-0.17529	-1.80781
μ [Debye]			5.43135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59109179	Eh
Dispersion correction	-0.01050932	Eh
Final Single Point Energy	-686.52161783	Eh
CPCM Dielectric	-0.07190035	Eh
Nuclear Repulsion	606.66764033	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF90_orca
O	0.530911	-1.187035	-2.046561
H	0.409261	-0.227308	-2.224951
H	-0.296443	-1.468089	-1.619465
H	-0.035173	-2.578846	2.179331
H	-1.014037	-2.474687	0.278112
H	-0.428315	1.749555	-1.796239
O	0.957844	0.585230	1.961931
H	1.045831	1.460678	1.536920
O	-1.400547	2.247539	-0.441374
H	-2.218440	2.734171	-0.576917
H	1.383354	-0.035939	1.344176
H	-1.604989	1.508154	0.192453
O	-1.602263	-1.975384	-0.334939
H	-2.375571	-2.531265	-0.470767
O	0.204320	-3.053583	1.376132
H	0.940456	-2.526803	0.998532
O	0.200573	1.469364	-2.495147
H	-0.287010	1.566222	-3.317801
O	1.979990	-1.335736	0.184722
H	1.520021	-1.252515	-0.690772
H	2.897643	-1.552677	-0.006360
O	-1.702745	0.276862	1.294640
H	-0.770546	0.312710	1.605313
H	-1.746097	-0.520730	0.732205
O	1.000012	3.075261	0.650793
H	1.590126	2.899747	-0.089727
H	0.109365	2.927641	0.278094

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	0.983716
O1	H3	0.972583
H4	O15	0.963255
H5	O13	0.985467
H6	O17	0.981060
O7	H11	0.973926
O7	H8	0.977131
O9	H12	0.995100
O9	H10	0.961318
O13	H14	0.962007
O15	H16	0.980803
O17	H18	0.961186
O19	H20	0.992465
O19	H21	0.962114
O22	H23	0.983259
O22	H24	0.976916
O25	H27	0.976703
O25	H26	0.963021

Solvation input


CPCM Dielectric	-0.07186411Eh
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	-686.59096319	Eh
Nuclear Repulsion	606.23489903	Eh
Electronic Energy	-1292.82586222	Eh
One Electron Energy	-2154.71695179	Eh
Two Electron Energy	861.89108957	Eh
Potential Energy	-1368.87701415	Eh
Kinetic Energy	682.28605097	Eh
Virial Ratio	2.00630954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01278	-0.08731	-1.10009
y	-0.17897	-0.07292	-0.25189
z	-1.62165	-0.17502	-1.79667
μ [Debye]			5.39296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59096319	Eh
Dispersion correction	-0.0104928	Eh
Final Single Point Energy	-686.52164261	Eh
CPCM Dielectric	-0.07186411	Eh
Nuclear Repulsion	606.23489903	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF90_orca
O	0.531444	-1.186639	-2.048312
H	0.408328	-0.227387	-2.227149
H	-0.295764	-1.468469	-1.621465
H	-0.034465	-2.581720	2.179573
H	-1.011808	-2.476770	0.276408
H	-0.431315	1.749584	-1.801642
O	0.955914	0.586280	1.966576
H	1.045021	1.461520	1.541385
O	-1.400218	2.249171	-0.442000
H	-2.215361	2.741539	-0.574244
H	1.381876	-0.034907	1.349308
H	-1.605763	1.511382	0.193002
O	-1.600883	-1.977630	-0.335808
H	-2.373658	-2.534632	-0.470548
O	0.206881	-3.054861	1.376084
H	0.941823	-2.525881	0.999255
O	0.196173	1.470042	-2.501539
H	-0.294838	1.562228	-3.322914
O	1.979210	-1.332579	0.185359
H	1.520148	-1.256158	-0.691002
H	2.896911	-1.551152	-0.003449
O	-1.704664	0.277583	1.293478
H	-0.773111	0.312967	1.605532
H	-1.747015	-0.520078	0.731297
O	1.003916	3.073722	0.652912
H	1.594972	2.898376	-0.086664
H	0.113777	2.927015	0.278912

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	0.983516
O1	H3	0.972574
H4	O15	0.963174
H5	O13	0.985372
H6	O17	0.980684
O7	H11	0.973826
O7	H8	0.977125
O9	H12	0.994891
O9	H10	0.961443
O13	H14	0.962074
O15	H16	0.980795
O17	H18	0.961378
O19	H20	0.992263
O19	H21	0.962080
O22	H23	0.983067
O22	H24	0.976783
O25	H27	0.976599
O25	H26	0.962843

Solvation input


CPCM Dielectric	-0.07185847Eh
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	-686.59089516	Eh
Nuclear Repulsion	605.94637815	Eh
Electronic Energy	-1292.53727331	Eh
One Electron Energy	-2154.14371429	Eh
Two Electron Energy	861.60644098	Eh
Potential Energy	-1368.87569171	Eh
Kinetic Energy	682.28479656	Eh
Virial Ratio	2.00631129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01197	-0.08636	-1.09834
y	-0.18538	-0.07184	-0.25722
z	-1.61304	-0.17502	-1.78805
μ [Debye]			5.37375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59089516	Eh
Dispersion correction	-0.01048046	Eh
Final Single Point Energy	-686.521667	Eh
CPCM Dielectric	-0.07185847	Eh
Nuclear Repulsion	605.94637815	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF90_orca
O	0.532529	-1.185780	-2.049418
H	0.404694	-0.227421	-2.229713
H	-0.293232	-1.471726	-1.622371
H	-0.031025	-2.580504	2.179535
H	-1.009853	-2.478041	0.275993
H	-0.435737	1.748373	-1.805994
O	0.954219	0.586566	1.971299
H	1.044468	1.460972	1.544753
O	-1.397679	2.252811	-0.441901
H	-2.214030	2.744237	-0.574166
H	1.379450	-0.036026	1.354570
H	-1.603630	1.513839	0.191153
O	-1.599425	-1.978895	-0.335674
H	-2.372005	-2.536307	-0.471013
O	0.208022	-3.056202	1.377287
H	0.942463	-2.528737	0.997844
O	0.190647	1.469583	-2.507030
H	-0.301471	1.562807	-3.328335
O	1.978627	-1.332812	0.187085
H	1.519603	-1.254978	-0.689209
H	2.896342	-1.549625	-0.002708
O	-1.705791	0.278562	1.292426
H	-0.774805	0.315411	1.605252
H	-1.747067	-0.518795	0.729614
O	1.006238	3.072952	0.655358
H	1.599260	2.895831	-0.081162
H	0.116717	2.926448	0.278869

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	0.983514
O1	H3	0.972633
H4	O15	0.962826
H5	O13	0.985332
H6	O17	0.980578
O7	H11	0.974062
O7	H8	0.977073
O9	H12	0.994612
O9	H10	0.961989
O13	H14	0.962239
O15	H16	0.980612
O17	H18	0.961984
O19	H20	0.992296
O19	H21	0.961889
O22	H23	0.982829
O22	H24	0.976852
O25	H27	0.976962
O25	H26	0.962034

Solvation input


CPCM Dielectric	-0.07194973Eh
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	-686.59084260	Eh
Nuclear Repulsion	605.71643507	Eh
Electronic Energy	-1292.30727767	Eh
One Electron Energy	-2153.67832018	Eh
Two Electron Energy	861.37104251	Eh
Potential Energy	-1368.87424525	Eh
Kinetic Energy	682.28340265	Eh
Virial Ratio	2.00631327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01101	-0.08640	-1.09741
y	-0.18962	-0.06992	-0.25954
z	-1.61973	-0.17612	-1.79585
μ [Debye]			5.39003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5908426	Eh
Dispersion correction	-0.01047237	Eh
Final Single Point Energy	-686.52166459	Eh
CPCM Dielectric	-0.07194973	Eh
Nuclear Repulsion	605.71643507	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF90_orca
O	0.533017	-1.185561	-2.051347
H	0.406309	-0.227663	-2.234773
H	-0.292955	-1.470110	-1.623936
H	-0.028990	-2.586697	2.179872
H	-1.007000	-2.479000	0.276550
H	-0.442124	1.749190	-1.815866
O	0.950753	0.585802	1.980106
H	1.042824	1.460875	1.555290
O	-1.393348	2.257702	-0.443845
H	-2.208161	2.754163	-0.571094
H	1.375795	-0.035682	1.362066
H	-1.601763	1.519267	0.188303
O	-1.596843	-1.981882	-0.336352
H	-2.368890	-2.540395	-0.471023
O	0.212707	-3.058814	1.376482
H	0.945531	-2.526839	1.000774
O	0.179907	1.468287	-2.519763
H	-0.317807	1.556696	-3.338913
O	1.978226	-1.330105	0.188882
H	1.519779	-1.254389	-0.687800
H	2.895395	-1.548949	-0.000666
O	-1.708010	0.280254	1.289300
H	-0.778554	0.318180	1.605627
H	-1.747361	-0.517453	0.726871
O	1.010390	3.069551	0.660308
H	1.606626	2.893403	-0.073063
H	0.122077	2.922718	0.280361

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	0.983498
O1	H3	0.972563
H4	O15	0.962677
H5	O13	0.985236
H6	O17	0.980459
O7	H11	0.974103
O7	H8	0.977087
O9	H12	0.994150
O9	H10	0.962593
O13	H14	0.962356
O15	H16	0.980400
O17	H18	0.962571
O19	H20	0.992209
O19	H21	0.961780
O22	H23	0.982542
O22	H24	0.976837
O25	H27	0.977251
O25	H26	0.961436

Solvation input


CPCM Dielectric	-0.07198138Eh
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	-686.59079024	Eh
Nuclear Repulsion	605.30625211	Eh
Electronic Energy	-1291.89704234	Eh
One Electron Energy	-2152.86198864	Eh
Two Electron Energy	860.96494630	Eh
Potential Energy	-1368.87259674	Eh
Kinetic Energy	682.28180651	Eh
Virial Ratio	2.00631555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00954	-0.08532	-1.09486
y	-0.18574	-0.06647	-0.25221
z	-1.60559	-0.17621	-1.78180
μ [Debye]			5.35418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59079024	Eh
Dispersion correction	-0.01045528	Eh
Final Single Point Energy	-686.52170573	Eh
CPCM Dielectric	-0.07198138	Eh
Nuclear Repulsion	605.30625211	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF90_orca
O	0.533776	-1.184634	-2.051629
H	0.403046	-0.227650	-2.236527
H	-0.291750	-1.472239	-1.625471
H	-0.027535	-2.587592	2.180005
H	-1.005000	-2.479900	0.275866
H	-0.444608	1.751159	-1.821622
O	0.948511	0.585405	1.984831
H	1.042148	1.460061	1.559446
O	-1.390470	2.259867	-0.445400
H	-2.203038	2.760572	-0.569009
H	1.374737	-0.036350	1.368237
H	-1.601076	1.521614	0.186025
O	-1.595436	-1.982952	-0.336533
H	-2.367158	-2.541841	-0.470775
O	0.214559	-3.059885	1.376634
H	0.946621	-2.527021	1.000268
O	0.174240	1.467676	-2.527256
H	-0.327236	1.552018	-3.344199
O	1.977780	-1.327793	0.189937
H	1.520606	-1.251690	-0.687134
H	2.895025	-1.547753	0.001389
O	-1.708876	0.281183	1.287022
H	-0.780410	0.317675	1.606331
H	-1.747838	-0.517237	0.725851
O	1.011991	3.067205	0.663460
H	1.610375	2.890840	-0.068650
H	0.124546	2.921809	0.281262

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	0.983410
O1	H3	0.972533
H4	O15	0.962847
H5	O13	0.985193
H6	O17	0.980436
O7	H11	0.973877
O7	H8	0.977110
O9	H12	0.994017
O9	H10	0.962420
O13	H14	0.962254
O15	H16	0.980566
O17	H18	0.962283
O19	H20	0.991995
O19	H21	0.961910
O22	H23	0.982517
O22	H24	0.976681
O25	H27	0.977125
O25	H26	0.961849

Solvation input


CPCM Dielectric	-0.07196194Eh
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	-686.59076458	Eh
Nuclear Repulsion	605.14906414	Eh
Electronic Energy	-1291.73982872	Eh
One Electron Energy	-2152.55324513	Eh
Two Electron Energy	860.81341641	Eh
Potential Energy	-1368.87312909	Eh
Kinetic Energy	682.28236450	Eh
Virial Ratio	2.00631469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00773	-0.08457	-1.09230
y	-0.18784	-0.06480	-0.25264
z	-1.59883	-0.17591	-1.77474
μ [Debye]			5.33576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59076458	Eh
Dispersion correction	-0.01044773	Eh
Final Single Point Energy	-686.52171763	Eh
CPCM Dielectric	-0.07196194	Eh
Nuclear Repulsion	605.14906414	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF90_orca
O	0.533776	-1.184634	-2.051629
H	0.403046	-0.227650	-2.236527
H	-0.291750	-1.472239	-1.625471
H	-0.027535	-2.587592	2.180005
H	-1.005000	-2.479900	0.275866
H	-0.444608	1.751159	-1.821622
O	0.948511	0.585405	1.984831
H	1.042148	1.460061	1.559446
O	-1.390470	2.259867	-0.445400
H	-2.203038	2.760572	-0.569009
H	1.374737	-0.036350	1.368237
H	-1.601076	1.521614	0.186025
O	-1.595436	-1.982952	-0.336533
H	-2.367158	-2.541841	-0.470775
O	0.214559	-3.059885	1.376634
H	0.946621	-2.527021	1.000268
O	0.174240	1.467676	-2.527256
H	-0.327236	1.552018	-3.344199
O	1.977780	-1.327793	0.189937
H	1.520606	-1.251690	-0.687134
H	2.895025	-1.547753	0.001389
O	-1.708876	0.281183	1.287022
H	-0.780410	0.317675	1.606331
H	-1.747838	-0.517237	0.725851
O	1.011991	3.067205	0.663460
H	1.610375	2.890840	-0.068650
H	0.124546	2.921809	0.281262

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	0.983410
O1	H3	0.972533
H4	O15	0.962847
H5	O13	0.985193
H6	O17	0.980436
O7	H11	0.973877
O7	H8	0.977110
O9	H12	0.994017
O9	H10	0.962420
O13	H14	0.962254
O15	H16	0.980566
O17	H18	0.962283
O19	H20	0.991995
O19	H21	0.961910
O22	H23	0.982517
O22	H24	0.976681
O25	H27	0.977125
O25	H26	0.961849

Solvation input


CPCM Dielectric	-0.07196420Eh
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	-686.59075371	Eh
Nuclear Repulsion	605.14906414	Eh
Electronic Energy	-1291.73981784	Eh
One Electron Energy	-2152.55283803	Eh
Two Electron Energy	860.81302018	Eh
Potential Energy	-1368.87304011	Eh
Kinetic Energy	682.28228641	Eh
Virial Ratio	2.00631479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00773	-0.08440	-1.09214
y	-0.18784	-0.06421	-0.25204
z	-1.59883	-0.17597	-1.77480
μ [Debye]			5.33547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59075371	Eh
Dispersion correction	-0.01044773	Eh
Final Single Point Energy	-686.52170675	Eh
CPCM Dielectric	-0.0719642	Eh
Nuclear Repulsion	605.14906414	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