/20H2O/water CONF208

Title:	/20H2O/water CONF208_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497075
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
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]

60
/20H2O/water CONF208_orca
O	2.634834	-2.202025	-0.654113
H	2.414477	-1.251233	-0.638798
H	1.871653	-2.637820	-1.084807
H	3.364743	-1.544083	2.655416
H	1.296812	0.641892	2.817060
H	0.599611	-4.036807	-2.494041
O	1.551189	2.666331	-1.772510
H	0.838175	2.437719	-2.398397
O	-1.143523	-0.296867	-4.783752
H	-0.894908	0.585490	-4.437696
H	1.108073	3.215553	-1.096877
H	-2.040506	-0.182637	-5.113206
O	2.072252	1.059419	2.374213
H	2.832141	0.503213	2.650152
O	3.966362	-0.842720	2.981777
H	4.621873	-0.752722	2.283310
O	0.426945	-3.474878	-1.732077
H	-0.158384	-2.752171	-2.063260
O	-2.872932	1.835887	-2.170027
H	-2.939050	0.876042	-2.220365
H	-2.615796	2.006818	-1.239837
O	-0.664390	-0.215989	-0.071099
H	0.292239	0.021386	-0.168706
H	-0.919885	-0.602159	-0.939285
O	-1.610965	-4.117263	0.174971
H	-0.898957	-4.081755	-0.486998
H	-1.322473	-3.465785	0.843345
O	0.893112	3.611604	2.739151
H	0.031320	3.255227	3.018239
H	1.456354	2.819817	2.669369
O	2.177926	-2.667802	1.918087
H	2.377987	-2.546046	0.951632
H	2.386792	-3.588125	2.108919
O	-1.890711	2.133191	0.396233
H	-1.200106	2.815531	0.251714
H	-1.428528	1.271545	0.250536
O	-3.442415	-2.760632	-1.358264
H	-2.851925	-3.281425	-0.768276
H	-3.784068	-3.403057	-1.987110
O	0.143594	3.983455	0.191760
H	0.478296	3.909524	1.120919
H	-0.140035	4.896811	0.083470
O	-1.268871	-1.503197	-2.370741
H	-1.303152	-1.102948	-3.270829
H	-2.143571	-1.901283	-2.162216
O	1.904622	0.456118	-0.276074
H	1.838228	1.272591	-0.829345
H	2.009016	0.740515	0.660909
O	-1.584380	2.237801	3.123504
H	-2.392674	2.503551	3.572520
H	-1.806629	2.194634	2.167560
O	-0.579858	-2.108018	1.863043
H	0.362109	-2.371298	1.889306
H	-0.626485	-1.442372	1.137086
O	-0.065931	-0.005390	3.703596
H	-0.345587	-0.741440	3.130018
H	-0.705253	0.713122	3.537926
O	-0.571681	2.097100	-3.540759
H	-1.409309	2.069094	-3.015276
H	-0.669344	2.853558	-4.128122

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	0.978703
O1	H2	0.976113
H4	O15	0.979983
H5	O13	0.985774
H6	O17	0.962376
O7	H11	0.976973
O7	H8	0.975903
O9	H12	0.962376
O9	H10	0.979856
O13	H14	0.981294
O15	H16	0.962107
O17	H18	0.987217
O19	H21	0.980097
O19	H20	0.963435
O22	H24	0.983947
O22	H23	0.990461
O25	H26	0.972841
O25	H27	0.976921
O28	H30	0.974186
O28	H29	0.973437
O31	H33	0.962827
O31	H32	0.994427
O34	H36	0.988572
O34	H35	0.981534
O37	H38	0.983865
O37	H39	0.961709
O40	H41	0.990367
O40	H42	0.962492
O43	H44	0.985664
O43	H45	0.983390
O46	H47	0.988507
O46	H48	0.984742
O49	H51	0.982388
O49	H50	0.962069
O52	H54	0.986039
O52	H53	0.978421
O55	H57	0.975930
O55	H56	0.974150
O58	H59	0.989210
O58	H60	0.962685

Solvation input


CPCM Dielectric	-0.13435851Eh
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	-1525.80626899	Eh
Nuclear Repulsion	2360.55718527	Eh
Electronic Energy	-3886.36345426	Eh
One Electron Energy	-6813.94299232	Eh
Two Electron Energy	2927.57953806	Eh
Potential Energy	-3041.91112261	Eh
Kinetic Energy	1516.10485362	Eh
Virial Ratio	2.00639891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13674	-0.29555	-2.43229
y	0.12171	0.35192	0.47363
z	-3.51080	-0.56943	-4.08023
μ [Debye]			12.13390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80626899	Eh
Dispersion correction	-0.02927618	Eh
Final Single Point Energy	-1525.63409753	Eh
CPCM Dielectric	-0.13435851	Eh
Nuclear Repulsion	2360.55718527	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF208_orca
O	2.635988	-2.200223	-0.654774
H	2.412156	-1.250254	-0.638451
H	1.874179	-2.638750	-1.085418
H	3.363736	-1.544577	2.654783
H	1.295179	0.645619	2.816114
H	0.598418	-4.035643	-2.494893
O	1.551439	2.665452	-1.771236
H	0.839202	2.437473	-2.398388
O	-1.145550	-0.298292	-4.782996
H	-0.895205	0.584016	-4.436962
H	1.107751	3.215282	-1.096361
H	-2.042781	-0.181806	-5.110636
O	2.072981	1.059363	2.373326
H	2.830799	0.501345	2.651923
O	3.965555	-0.843246	2.980917
H	4.621043	-0.752542	2.282175
O	0.428636	-3.473542	-1.732338
H	-0.157026	-2.750166	-2.061907
O	-2.872214	1.838854	-2.169655
H	-2.941303	0.879229	-2.223121
H	-2.615428	2.006387	-1.238587
O	-0.666321	-0.215636	-0.070237
H	0.290401	0.021602	-0.168651
H	-0.922635	-0.602220	-0.937971
O	-1.610006	-4.118448	0.175022
H	-0.898749	-4.080519	-0.487827
H	-1.323499	-3.465738	0.843127
O	0.893302	3.611152	2.739916
H	0.031537	3.253911	3.018106
H	1.456624	2.819666	2.668335
O	2.177377	-2.667811	1.917433
H	2.380816	-2.543773	0.951849
H	2.387149	-3.588123	2.106830
O	-1.890872	2.134357	0.396369
H	-1.197839	2.814182	0.251358
H	-1.431460	1.270774	0.252403
O	-3.443364	-2.763279	-1.359088
H	-2.853493	-3.278970	-0.763282
H	-3.777406	-3.409945	-1.988173
O	0.144726	3.983865	0.192401
H	0.478421	3.910019	1.121972
H	-0.139340	4.897013	0.083769
O	-1.269633	-1.502283	-2.369680
H	-1.304423	-1.102118	-3.269613
H	-2.142269	-1.906766	-2.163219
O	1.902696	0.455046	-0.275912
H	1.838405	1.271657	-0.829337
H	2.009767	0.738942	0.661079
O	-1.584689	2.236758	3.123042
H	-2.391476	2.505060	3.573334
H	-1.807483	2.198458	2.167041
O	-0.579834	-2.108288	1.862620
H	0.362410	-2.371147	1.885981
H	-0.629052	-1.441237	1.137896
O	-0.065117	-0.005145	3.702214
H	-0.345486	-0.742801	3.131031
H	-0.705614	0.712305	3.536282
O	-0.570315	2.095865	-3.539228
H	-1.410632	2.073464	-3.017726
H	-0.661721	2.850750	-4.130137

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	0.978833
O1	H2	0.976119
H4	O15	0.980007
H5	O13	0.986013
H6	O17	0.962431
O7	H11	0.977051
O7	H8	0.976000
O9	H12	0.962258
O9	H10	0.980245
O13	H14	0.981473
O15	H16	0.962358
O17	H18	0.987364
O19	H21	0.980252
O19	H20	0.963593
O22	H24	0.983924
O22	H23	0.990598
O25	H26	0.972982
O25	H27	0.976975
O28	H30	0.974118
O28	H29	0.973473
O31	H33	0.962730
O31	H32	0.994548
O34	H35	0.981573
O34	H36	0.988717
O37	H38	0.984312
O37	H39	0.962034
O40	H41	0.990408
O40	H42	0.962462
O43	H44	0.985506
O43	H45	0.983731
O46	H47	0.988568
O46	H48	0.984893
O49	H51	0.982365
O49	H50	0.962109
O52	H54	0.986207
O52	H53	0.978501
O55	H57	0.975963
O55	H56	0.974163
O58	H59	0.989242
O58	H60	0.963006

Solvation input


CPCM Dielectric	-0.13434414Eh
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	-1525.80629936	Eh
Nuclear Repulsion	2360.66982679	Eh
Electronic Energy	-3886.47612615	Eh
One Electron Energy	-6814.17773528	Eh
Two Electron Energy	2927.70160913	Eh
Potential Energy	-3041.90286348	Eh
Kinetic Energy	1516.09656413	Eh
Virial Ratio	2.00640443

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13575	-0.29580	-2.43156
y	0.12570	0.35241	0.47812
z	-3.51382	-0.56924	-4.08305
μ [Debye]			12.14022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80629936	Eh
Dispersion correction	-0.02927847	Eh
Final Single Point Energy	-1525.63408187	Eh
CPCM Dielectric	-0.13434414	Eh
Nuclear Repulsion	2360.66982679	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF208_orca
O	2.636714	-2.199204	-0.655227
H	2.413993	-1.248892	-0.637885
H	1.874274	-2.636484	-1.086040
H	3.363172	-1.544808	2.654086
H	1.295993	0.643673	2.816995
H	0.598899	-4.035028	-2.494745
O	1.551735	2.664805	-1.771007
H	0.839026	2.436370	-2.397522
O	-1.147036	-0.298919	-4.782080
H	-0.896288	0.583428	-4.436376
H	1.108393	3.214413	-1.095677
H	-2.044490	-0.181822	-5.108950
O	2.072414	1.059187	2.373370
H	2.831590	0.501704	2.649635
O	3.964520	-0.843069	2.980257
H	4.620615	-0.752425	2.282055
O	0.429408	-3.472936	-1.732109
H	-0.156882	-2.750018	-2.061512
O	-2.871812	1.841451	-2.170692
H	-2.941349	0.881854	-2.223799
H	-2.614741	2.009501	-1.239682
O	-0.667617	-0.215500	-0.069996
H	0.289309	0.021424	-0.167973
H	-0.923626	-0.602173	-0.937811
O	-1.609010	-4.118630	0.175829
H	-0.897811	-4.081091	-0.487115
H	-1.322262	-3.466009	0.843853
O	0.893416	3.611027	2.739797
H	0.031702	3.253971	3.018410
H	1.456774	2.819513	2.669072
O	2.177413	-2.667498	1.916667
H	2.378424	-2.544578	0.950467
H	2.387048	-3.587825	2.106162
O	-1.891488	2.134287	0.396215
H	-1.199920	2.815891	0.252400
H	-1.429933	1.271948	0.251585
O	-3.442559	-2.766088	-1.358444
H	-2.851989	-3.284125	-0.765532
H	-3.776830	-3.410669	-1.989562
O	0.144999	3.983504	0.192425
H	0.479288	3.909402	1.121773
H	-0.138309	4.896901	0.083880
O	-1.270239	-1.502850	-2.368980
H	-1.305174	-1.103254	-3.269188
H	-2.143526	-1.905154	-2.161004
O	1.901487	0.454392	-0.275525
H	1.837585	1.270775	-0.829444
H	2.007490	0.738650	0.661539
O	-1.584538	2.237925	3.122668
H	-2.391478	2.505947	3.572836
H	-1.807991	2.196129	2.166945
O	-0.580187	-2.107884	1.862232
H	0.362003	-2.370975	1.887466
H	-0.628089	-1.441418	1.136850
O	-0.065574	-0.004739	3.701730
H	-0.345889	-0.741780	3.129736
H	-0.705698	0.713107	3.535994
O	-0.568717	2.095328	-3.539934
H	-1.407702	2.073240	-3.016154
H	-0.660479	2.850676	-4.130140

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	0.978840
O1	H2	0.976216
H4	O15	0.980023
H5	O13	0.986045
H6	O17	0.962439
O7	H11	0.977083
O7	H8	0.976042
O9	H12	0.962278
O9	H10	0.980266
O13	H14	0.981559
O15	H16	0.962374
O17	H18	0.987346
O19	H21	0.980360
O19	H20	0.963578
O22	H24	0.983951
O22	H23	0.990676
O25	H26	0.972989
O25	H27	0.976931
O28	H30	0.974099
O28	H29	0.973481
O31	H33	0.962734
O31	H32	0.994514
O34	H36	0.988726
O34	H35	0.981597
O37	H38	0.984215
O37	H39	0.962046
O40	H41	0.990418
O40	H42	0.962465
O43	H44	0.985531
O43	H45	0.983734
O46	H47	0.988631
O46	H48	0.984951
O49	H51	0.982387
O49	H50	0.962101
O52	H54	0.986230
O52	H53	0.978558
O55	H57	0.975976
O55	H56	0.974158
O58	H59	0.989307
O58	H60	0.962971

Solvation input


CPCM Dielectric	-0.13439063Eh
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	-1525.80633144	Eh
Nuclear Repulsion	2360.77752797	Eh
Electronic Energy	-3886.58385941	Eh
One Electron Energy	-6814.39092256	Eh
Two Electron Energy	2927.80706315	Eh
Potential Energy	-3041.90487382	Eh
Kinetic Energy	1516.09854238	Eh
Virial Ratio	2.00640314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13212	-0.29590	-2.42802
y	0.12553	0.35269	0.47821
z	-3.51153	-0.56890	-4.08043
μ [Debye]			12.12997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80633144	Eh
Dispersion correction	-0.02928228	Eh
Final Single Point Energy	-1525.63408171	Eh
CPCM Dielectric	-0.13439063	Eh
Nuclear Repulsion	2360.77752797	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF208_orca
O	2.637840	-2.197091	-0.656027
H	2.413825	-1.246928	-0.638716
H	1.875814	-2.635398	-1.086474
H	3.361871	-1.545078	2.653160
H	1.295512	0.642827	2.815460
H	0.599413	-4.033596	-2.494405
O	1.552421	2.663609	-1.770194
H	0.839579	2.435065	-2.396581
O	-1.149245	-0.299316	-4.780223
H	-0.898079	0.582806	-4.434624
H	1.109295	3.213460	-1.094911
H	-2.046968	-0.181648	-5.106453
O	2.072571	1.058479	2.373012
H	2.831294	0.500624	2.649978
O	3.963696	-0.843681	2.979368
H	4.618977	-0.752335	2.280646
O	0.430132	-3.471756	-1.731544
H	-0.155933	-2.748721	-2.060876
O	-2.871359	1.846170	-2.171868
H	-2.940909	0.886702	-2.225558
H	-2.613863	2.013847	-1.240867
O	-0.670142	-0.215052	-0.068951
H	0.286799	0.022098	-0.166790
H	-0.925810	-0.601982	-0.936835
O	-1.607946	-4.118460	0.176701
H	-0.896495	-4.081858	-0.485906
H	-1.320226	-3.466742	0.845157
O	0.893682	3.610516	2.740403
H	0.031939	3.253080	3.018516
H	1.457199	2.819131	2.669100
O	2.176853	-2.667303	1.914963
H	2.379408	-2.543674	0.949217
H	2.386596	-3.587754	2.104018
O	-1.891775	2.135865	0.395795
H	-1.198436	2.815400	0.251044
H	-1.432525	1.272057	0.252035
O	-3.441263	-2.771120	-1.360250
H	-2.850635	-3.287415	-0.766045
H	-3.774147	-3.417681	-1.989877
O	0.146572	3.983456	0.192809
H	0.480035	3.909567	1.122481
H	-0.137625	4.896561	0.084056
O	-1.271491	-1.503289	-2.367353
H	-1.306338	-1.103871	-3.267760
H	-2.144443	-1.906172	-2.159734
O	1.899004	0.453367	-0.274888
H	1.835471	1.270137	-0.828362
H	2.006309	0.737048	0.662260
O	-1.584859	2.238058	3.122417
H	-2.391371	2.506814	3.572862
H	-1.807952	2.198638	2.166449
O	-0.580498	-2.107606	1.862219
H	0.361740	-2.370570	1.886053
H	-0.629598	-1.440864	1.137095
O	-0.065456	-0.003816	3.700661
H	-0.345288	-0.741239	3.128904
H	-0.706270	0.713413	3.534992
O	-0.566288	2.094701	-3.539926
H	-1.405509	2.073404	-3.016464
H	-0.656652	2.849677	-4.130590

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	0.978816
O1	H2	0.976367
H4	O15	0.980083
H5	O13	0.986077
H6	O17	0.962433
O7	H11	0.977090
O7	H8	0.976082
O9	H12	0.962382
O9	H10	0.980134
O13	H14	0.981618
O15	H16	0.962263
O17	H18	0.987275
O19	H21	0.980399
O19	H20	0.963483
O22	H24	0.984024
O22	H23	0.990731
O25	H26	0.972908
O25	H27	0.976910
O28	H30	0.974128
O28	H29	0.973503
O31	H33	0.962790
O31	H32	0.994474
O34	H35	0.981550
O34	H36	0.988808
O37	H38	0.984115
O37	H39	0.961916
O40	H41	0.990428
O40	H42	0.962474
O43	H44	0.985638
O43	H45	0.983598
O46	H47	0.988677
O46	H48	0.985005
O49	H51	0.982446
O49	H50	0.962077
O52	H54	0.986286
O52	H53	0.978535
O55	H57	0.975964
O55	H56	0.974169
O58	H59	0.989322
O58	H60	0.962828

Solvation input


CPCM Dielectric	-0.13439590Eh
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	-1525.80639057	Eh
Nuclear Repulsion	2360.95913531	Eh
Electronic Energy	-3886.76552588	Eh
One Electron Energy	-6814.74884427	Eh
Two Electron Energy	2927.98331839	Eh
Potential Energy	-3041.90757686	Eh
Kinetic Energy	1516.10118629	Eh
Virial Ratio	2.00640142

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12992	-0.29632	-2.42625
y	0.12266	0.35358	0.47624
z	-3.51139	-0.56877	-4.08015
μ [Debye]			12.12657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80639057	Eh
Dispersion correction	-0.02928827	Eh
Final Single Point Energy	-1525.6340857	Eh
CPCM Dielectric	-0.1343959	Eh
Nuclear Repulsion	2360.95913531	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF208_orca
O	2.637840	-2.197091	-0.656027
H	2.413825	-1.246928	-0.638716
H	1.875814	-2.635398	-1.086474
H	3.361871	-1.545078	2.653160
H	1.295512	0.642827	2.815460
H	0.599413	-4.033596	-2.494405
O	1.552421	2.663609	-1.770194
H	0.839579	2.435065	-2.396581
O	-1.149245	-0.299316	-4.780223
H	-0.898079	0.582806	-4.434624
H	1.109295	3.213460	-1.094911
H	-2.046968	-0.181648	-5.106453
O	2.072571	1.058479	2.373012
H	2.831294	0.500624	2.649978
O	3.963696	-0.843681	2.979368
H	4.618977	-0.752335	2.280646
O	0.430132	-3.471756	-1.731544
H	-0.155933	-2.748721	-2.060876
O	-2.871359	1.846170	-2.171868
H	-2.940909	0.886702	-2.225558
H	-2.613863	2.013847	-1.240867
O	-0.670142	-0.215052	-0.068951
H	0.286799	0.022098	-0.166790
H	-0.925810	-0.601982	-0.936835
O	-1.607946	-4.118460	0.176701
H	-0.896495	-4.081858	-0.485906
H	-1.320226	-3.466742	0.845157
O	0.893682	3.610516	2.740403
H	0.031939	3.253080	3.018516
H	1.457199	2.819131	2.669100
O	2.176853	-2.667303	1.914963
H	2.379408	-2.543674	0.949217
H	2.386596	-3.587754	2.104018
O	-1.891775	2.135865	0.395795
H	-1.198436	2.815400	0.251044
H	-1.432525	1.272057	0.252035
O	-3.441263	-2.771120	-1.360250
H	-2.850635	-3.287415	-0.766045
H	-3.774147	-3.417681	-1.989877
O	0.146572	3.983456	0.192809
H	0.480035	3.909567	1.122481
H	-0.137625	4.896561	0.084056
O	-1.271491	-1.503289	-2.367353
H	-1.306338	-1.103871	-3.267760
H	-2.144443	-1.906172	-2.159734
O	1.899004	0.453367	-0.274888
H	1.835471	1.270137	-0.828362
H	2.006309	0.737048	0.662260
O	-1.584859	2.238058	3.122417
H	-2.391371	2.506814	3.572862
H	-1.807952	2.198638	2.166449
O	-0.580498	-2.107606	1.862219
H	0.361740	-2.370570	1.886053
H	-0.629598	-1.440864	1.137095
O	-0.065456	-0.003816	3.700661
H	-0.345288	-0.741239	3.128904
H	-0.706270	0.713413	3.534992
O	-0.566288	2.094701	-3.539926
H	-1.405509	2.073404	-3.016464
H	-0.656652	2.849677	-4.130590

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	0.978816
O1	H2	0.976367
H4	O15	0.980083
H5	O13	0.986077
H6	O17	0.962433
O7	H11	0.977090
O7	H8	0.976082
O9	H12	0.962382
O9	H10	0.980134
O13	H14	0.981618
O15	H16	0.962263
O17	H18	0.987275
O19	H21	0.980399
O19	H20	0.963483
O22	H24	0.984024
O22	H23	0.990731
O25	H26	0.972908
O25	H27	0.976910
O28	H30	0.974128
O28	H29	0.973503
O31	H33	0.962790
O31	H32	0.994474
O34	H35	0.981550
O34	H36	0.988808
O37	H38	0.984115
O37	H39	0.961916
O40	H41	0.990428
O40	H42	0.962474
O43	H44	0.985638
O43	H45	0.983598
O46	H47	0.988677
O46	H48	0.985005
O49	H51	0.982446
O49	H50	0.962077
O52	H54	0.986286
O52	H53	0.978535
O55	H57	0.975964
O55	H56	0.974169
O58	H59	0.989322
O58	H60	0.962828

Solvation input


CPCM Dielectric	-0.13439724Eh
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	-1525.80638766	Eh
Nuclear Repulsion	2360.95913531	Eh
Electronic Energy	-3886.76552297	Eh
One Electron Energy	-6814.74860449	Eh
Two Electron Energy	2927.98308152	Eh
Potential Energy	-3041.90710881	Eh
Kinetic Energy	1516.10072115	Eh
Virial Ratio	2.00640173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12992	-0.29662	-2.42654
y	0.12266	0.35399	0.47665
z	-3.51139	-0.56869	-4.08008
μ [Debye]			12.12689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80638766	Eh
Dispersion correction	-0.02928827	Eh
Final Single Point Energy	-1525.63408279	Eh
CPCM Dielectric	-0.13439724	Eh
Nuclear Repulsion	2360.95913531	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