/21H2O/21-agua/Neutral/gas CONF17

Title:	/21H2O/21-agua/Neutral/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495571
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
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]

63
/21H2O/21-agua/Neutral/gas CONF17_orca
O	3.522356	1.406349	0.174058
H	3.677266	0.453341	0.070354
H	3.188576	1.509012	1.074909
H	-0.565593	-2.250583	-1.329241
H	1.922348	-2.813524	-2.037549
H	0.495316	-0.321672	0.741261
O	2.265079	1.577113	2.989210
H	1.432620	2.057949	2.764309
O	-2.251526	-1.439697	-1.746291
H	-2.667518	-2.232154	-1.364566
H	2.739009	2.127499	3.614835
H	-2.491080	-0.684728	-1.152324
O	2.739945	-2.362137	-2.282004
H	2.441203	-1.593943	-2.830720
O	0.049610	-2.951283	-1.041628
H	-0.540989	-3.698827	-0.892227
O	0.047918	0.487911	0.412295
H	0.112327	1.178471	1.111960
O	-2.582847	0.624980	-0.090808
H	-2.639708	1.465840	-0.584687
H	-1.628553	0.536140	0.132200
O	3.636469	-1.430939	-0.061031
H	3.356469	-1.782593	-0.965708
H	4.446581	-1.889166	0.172361
O	-1.697746	-3.113092	2.238195
H	-1.786818	-2.273247	2.731425
H	-0.752435	-3.284635	2.226876
O	-1.142004	-0.423996	-3.943229
H	-1.537198	-0.732149	-4.760143
H	-1.616288	-0.871053	-3.205009
O	-2.663924	-3.709238	-0.192535
H	-2.394547	-3.430017	0.713022
H	-3.350828	-4.366261	-0.077968
O	-0.068994	4.052125	-0.067401
H	-0.920229	3.853942	-0.493993
H	0.579167	3.582553	-0.608731
O	1.046002	-0.826340	3.753732
H	1.205068	-1.336814	2.943351
H	1.523915	0.012694	3.613301
O	-2.328336	3.031505	-1.462168
H	-3.046253	3.599850	-1.748377
H	-1.815058	2.777486	-2.279146
O	-0.024020	2.552374	2.140452
H	-0.068725	3.229362	1.420150
H	-0.944558	2.352849	2.444885
O	1.265221	-1.850374	1.139532
H	0.807108	-2.356856	0.435927
H	2.190303	-1.747554	0.818874
O	1.436897	1.785356	-1.537448
H	0.872695	1.258614	-0.933206
H	2.293251	1.796385	-1.051651
O	1.748639	-0.241456	-3.535578
H	0.822773	-0.397012	-3.768110
H	1.734905	0.490917	-2.894132
O	-0.835180	2.309546	-3.471262
H	0.061483	2.336807	-3.114129
H	-0.990884	1.376789	-3.709239
O	-2.469542	1.622756	2.727486
H	-2.245062	0.789499	3.177424
H	-2.790430	1.343583	1.858064
O	-1.556362	-0.820657	3.797971
H	-1.828089	-1.027150	4.694743
H	-0.558314	-0.744119	3.825456

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	0.966168
O1	H2	0.971069
H4	O15	0.975795
H5	O13	0.965388
H6	O17	0.981737
O7	H8	0.987305
O7	H11	0.958614
O9	H12	0.990031
O9	H10	0.973012
O13	H14	0.990181
O15	H16	0.964339
O17	H18	0.985166
O19	H21	0.984023
O19	H20	0.976829
O22	H24	0.959544
O22	H23	1.010199
O25	H27	0.960816
O25	H26	0.978033
O28	H30	0.984771
O28	H29	0.958376
O31	H33	0.957414
O31	H32	0.985171
O34	H35	0.972552
O34	H36	0.966255
O37	H39	0.975756
O37	H38	0.970877
O40	H42	0.997714
O40	H41	0.959342
O43	H44	0.989518
O43	H45	0.989889
O46	H48	0.984464
O46	H47	0.980536
O49	H51	0.984613
O49	H50	0.980250
O52	H53	0.967211
O52	H54	0.973659
O55	H57	0.975147
O55	H56	0.965553
O58	H59	0.973218
O58	H60	0.967885
O61	H63	1.001356
O61	H62	0.959518

Total SCF energy

	Value	Units
Total Energy	-1602.00986732	Eh
Nuclear Repulsion	2619.13220523	Eh
Electronic Energy	-4221.14207255	Eh
One Electron Energy	-7436.68305740	Eh
Two Electron Energy	3215.54098485	Eh
Potential Energy	-3194.08787481	Eh
Kinetic Energy	1592.07800749	Eh
Virial Ratio	2.00623830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29189	-0.04452	-1.33642
y	-1.88620	0.10593	-1.78027
z	0.75057	-0.17763	0.57294
μ [Debye]			5.84262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00986732	Eh
Dispersion correction	-0.03184186	Eh
Final Single Point Energy	-1601.82923746	Eh
Nuclear Repulsion	2619.13220523	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF17_orca
O	3.523839	1.405298	0.172595
H	3.678146	0.452003	0.070411
H	3.189599	1.509582	1.073139
H	-0.566356	-2.250417	-1.325840
H	1.922137	-2.814300	-2.036960
H	0.495596	-0.322529	0.740777
O	2.264537	1.577323	2.990526
H	1.433366	2.059779	2.763149
O	-2.251683	-1.438955	-1.746754
H	-2.666202	-2.232575	-1.364995
H	2.739655	2.128319	3.614945
H	-2.490226	-0.685411	-1.151009
O	2.739794	-2.363562	-2.281976
H	2.441218	-1.595886	-2.831487
O	0.049399	-2.952699	-1.043212
H	-0.541530	-3.699484	-0.890326
O	0.048122	0.487494	0.411948
H	0.113697	1.178517	1.110930
O	-2.583093	0.624815	-0.090293
H	-2.640137	1.466386	-0.582735
H	-1.628607	0.535174	0.131695
O	3.636879	-1.432630	-0.061475
H	3.356362	-1.780639	-0.967144
H	4.447405	-1.890625	0.169590
O	-1.698311	-3.112557	2.238639
H	-1.785796	-2.271002	2.728938
H	-0.754499	-3.286609	2.228322
O	-1.141851	-0.423922	-3.943372
H	-1.536732	-0.731994	-4.760563
H	-1.617083	-0.870235	-3.205283
O	-2.663862	-3.709146	-0.193182
H	-2.392081	-3.433094	0.712648
H	-3.350076	-4.367562	-0.078807
O	-0.069649	4.052857	-0.066338
H	-0.920446	3.854930	-0.493575
H	0.579016	3.583276	-0.607348
O	1.046360	-0.826720	3.754340
H	1.205155	-1.336186	2.943621
H	1.523382	0.012892	3.614132
O	-2.328686	3.031136	-1.462411
H	-3.045887	3.599922	-1.748214
H	-1.814603	2.778535	-2.279528
O	-0.024273	2.552516	2.140474
H	-0.069273	3.230373	1.420865
H	-0.944656	2.353401	2.445916
O	1.264677	-1.851412	1.140516
H	0.806454	-2.356095	0.435791
H	2.189173	-1.746406	0.819215
O	1.439039	1.780969	-1.539575
H	0.870812	1.262263	-0.932039
H	2.290716	1.802817	-1.045719
O	1.748675	-0.243384	-3.536845
H	0.822694	-0.397314	-3.769801
H	1.735868	0.490376	-2.897105
O	-0.834807	2.310366	-3.471055
H	0.062009	2.337280	-3.114100
H	-0.990593	1.377879	-3.709525
O	-2.469597	1.622127	2.726085
H	-2.247309	0.788594	3.176510
H	-2.791235	1.343084	1.856957
O	-1.556374	-0.820197	3.799230
H	-1.828986	-1.026314	4.696021
H	-0.558400	-0.744079	3.827048

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	0.966215
O1	H2	0.971094
H4	O15	0.975824
H5	O13	0.965277
H6	O17	0.982089
O7	H8	0.987578
O7	H11	0.958766
O9	H12	0.989769
O9	H10	0.973344
O13	H14	0.990170
O15	H16	0.964499
O17	H18	0.985083
O19	H21	0.984052
O19	H20	0.976727
O22	H24	0.959220
O22	H23	1.009969
O25	H27	0.959782
O25	H26	0.977886
O28	H30	0.984792
O28	H29	0.958457
O31	H33	0.957853
O31	H32	0.985189
O34	H35	0.972400
O34	H36	0.966418
O37	H39	0.975785
O37	H38	0.970586
O40	H42	0.997882
O40	H41	0.958946
O43	H44	0.989622
O43	H45	0.989973
O46	H48	0.984354
O46	H47	0.980464
O49	H51	0.984746
O49	H50	0.980325
O52	H53	0.967163
O52	H54	0.973568
O55	H57	0.975023
O55	H56	0.965619
O58	H59	0.973176
O58	H60	0.967832
O61	H63	1.001259
O61	H62	0.959706

Total SCF energy

	Value	Units
Total Energy	-1602.00978795	Eh
Nuclear Repulsion	2618.85699884	Eh
Electronic Energy	-4220.86678679	Eh
One Electron Energy	-7436.13025061	Eh
Two Electron Energy	3215.26346381	Eh
Potential Energy	-3194.08754739	Eh
Kinetic Energy	1592.07775943	Eh
Virial Ratio	2.00623841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29559	-0.04562	-1.34121
y	-1.85850	0.10019	-1.75832
z	0.75976	-0.17804	0.58173
μ [Debye]			5.81228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00978795	Eh
Dispersion correction	-0.0318338	Eh
Final Single Point Energy	-1601.82923293	Eh
Nuclear Repulsion	2618.85699884	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF17_orca
O	3.523427	1.406177	0.172400
H	3.678304	0.452999	0.068840
H	3.190054	1.509077	1.073371
H	-0.565930	-2.251595	-1.327513
H	1.921998	-2.814627	-2.037498
H	0.495416	-0.322697	0.740190
O	2.264659	1.578523	2.990021
H	1.432167	2.060124	2.765083
O	-2.251225	-1.438790	-1.746457
H	-2.666041	-2.232617	-1.364941
H	2.740098	2.128750	3.615000
H	-2.490712	-0.685408	-1.151223
O	2.739434	-2.363768	-2.282783
H	2.440517	-1.596137	-2.832158
O	0.048540	-2.953727	-1.041856
H	-0.542909	-3.700408	-0.890053
O	0.048159	0.487883	0.411795
H	0.112800	1.178049	1.111558
O	-2.583251	0.624841	-0.089694
H	-2.640598	1.466182	-0.582371
H	-1.628802	0.535794	0.132692
O	3.637356	-1.432615	-0.062620
H	3.356465	-1.781831	-0.967519
H	4.447838	-1.890231	0.168625
O	-1.698536	-3.111690	2.237880
H	-1.786120	-2.270663	2.728849
H	-0.755746	-3.288336	2.230766
O	-1.142174	-0.423142	-3.943512
H	-1.536563	-0.731996	-4.760688
H	-1.616272	-0.870445	-3.205218
O	-2.662245	-3.710072	-0.194003
H	-2.391046	-3.434096	0.712014
H	-3.348909	-4.368428	-0.079905
O	-0.068688	4.052348	-0.066613
H	-0.920155	3.855751	-0.492984
H	0.578812	3.581868	-0.608362
O	1.046845	-0.826361	3.754954
H	1.205383	-1.335616	2.944255
H	1.523400	0.013508	3.614516
O	-2.328423	3.031568	-1.462207
H	-3.045520	3.600044	-1.748179
H	-1.814872	2.777852	-2.279484
O	-0.024435	2.553292	2.140696
H	-0.069449	3.231281	1.421188
H	-0.944935	2.353567	2.445637
O	1.264507	-1.850840	1.140949
H	0.806243	-2.356523	0.437123
H	2.188896	-1.746875	0.819317
O	1.436182	1.787349	-1.535878
H	0.873204	1.258301	-0.932541
H	2.293471	1.796007	-1.051481
O	1.748521	-0.242071	-3.536505
H	0.822717	-0.396583	-3.769715
H	1.734969	0.490731	-2.895534
O	-0.834237	2.311570	-3.470536
H	0.062549	2.337875	-3.113338
H	-0.990202	1.379365	-3.709717
O	-2.470208	1.621915	2.724994
H	-2.248088	0.788692	3.176005
H	-2.791208	1.342249	1.855846
O	-1.556325	-0.819590	3.799995
H	-1.829785	-1.025791	4.696620
H	-0.558443	-0.743619	3.828289

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	0.966165
O1	H2	0.971216
H4	O15	0.975788
H5	O13	0.965215
H6	O17	0.982304
O7	H8	0.987714
O7	H11	0.958849
O9	H12	0.989567
O9	H10	0.973544
O13	H14	0.990162
O15	H16	0.964567
O17	H18	0.984975
O19	H21	0.984052
O19	H20	0.976665
O22	H24	0.959045
O22	H23	1.009799
O25	H27	0.959222
O25	H26	0.977777
O28	H30	0.984849
O28	H29	0.958494
O31	H33	0.958101
O31	H32	0.985179
O34	H36	0.966488
O34	H35	0.972337
O37	H39	0.975811
O37	H38	0.970416
O40	H42	0.998022
O40	H41	0.958735
O43	H45	0.990050
O43	H44	0.989640
O46	H48	0.984251
O46	H47	0.980353
O49	H51	0.984713
O49	H50	0.980230
O52	H53	0.967147
O52	H54	0.973666
O55	H57	0.974956
O55	H56	0.965664
O58	H59	0.973144
O58	H60	0.967818
O61	H63	1.001170
O61	H62	0.959810

Total SCF energy

	Value	Units
Total Energy	-1602.00980850	Eh
Nuclear Repulsion	2618.79967937	Eh
Electronic Energy	-4220.80948786	Eh
One Electron Energy	-7436.02374921	Eh
Two Electron Energy	3215.21426135	Eh
Potential Energy	-3194.08716023	Eh
Kinetic Energy	1592.07735173	Eh
Virial Ratio	2.00623868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29246	-0.04473	-1.33719
y	-1.89117	0.10223	-1.78894
z	0.75189	-0.17814	0.57375
μ [Debye]			5.86135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0098085	Eh
Dispersion correction	-0.03183072	Eh
Final Single Point Energy	-1601.82923749	Eh
Nuclear Repulsion	2618.79967937	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF17_orca
O	3.523924	1.405841	0.171697
H	3.678781	0.452707	0.068389
H	3.190476	1.509018	1.072617
H	-0.564962	-2.252409	-1.329260
H	1.921050	-2.815173	-2.038350
H	0.495483	-0.322350	0.741057
O	2.264420	1.579152	2.990080
H	1.431748	2.060515	2.765437
O	-2.250728	-1.439289	-1.746077
H	-2.666286	-2.232601	-1.364583
H	2.739903	2.129346	3.614946
H	-2.491114	-0.685246	-1.151974
O	2.738661	-2.364580	-2.283698
H	2.440186	-1.596671	-2.832741
O	0.048748	-2.953966	-1.040776
H	-0.542909	-3.700772	-0.890686
O	0.048599	0.487956	0.411902
H	0.112852	1.178490	1.111338
O	-2.583100	0.624836	-0.089064
H	-2.640667	1.465416	-0.583047
H	-1.628584	0.536379	0.133229
O	3.637586	-1.432453	-0.063950
H	3.356707	-1.785008	-0.967480
H	4.448125	-1.889495	0.168724
O	-1.699022	-3.111376	2.236967
H	-1.787428	-2.271539	2.729807
H	-0.756134	-3.289750	2.233016
O	-1.142115	-0.422967	-3.943619
H	-1.536796	-0.731782	-4.760622
H	-1.616205	-0.869955	-3.205107
O	-2.660305	-3.711863	-0.194583
H	-2.391655	-3.432555	0.711183
H	-3.347793	-4.369043	-0.080120
O	-0.069039	4.053520	-0.066086
H	-0.920235	3.855740	-0.492431
H	0.578841	3.582617	-0.606983
O	1.046870	-0.825803	3.755700
H	1.205358	-1.335391	2.945089
H	1.523748	0.013824	3.615133
O	-2.328780	3.031550	-1.462108
H	-3.045822	3.600195	-1.748387
H	-1.814245	2.778656	-2.279036
O	-0.024723	2.553720	2.141178
H	-0.069193	3.230991	1.420931
H	-0.945499	2.353321	2.444642
O	1.264708	-1.849933	1.140752
H	0.806471	-2.357863	0.438579
H	2.189353	-1.748403	0.819366
O	1.437508	1.784881	-1.537648
H	0.871803	1.260997	-0.932239
H	2.292353	1.798993	-1.049089
O	1.748254	-0.242862	-3.537939
H	0.822046	-0.396973	-3.769896
H	1.735813	0.489807	-2.897029
O	-0.833833	2.312422	-3.470313
H	0.062606	2.338320	-3.112224
H	-0.990162	1.380229	-3.709248
O	-2.471350	1.622028	2.724762
H	-2.247413	0.789430	3.175965
H	-2.790541	1.341616	1.855112
O	-1.556596	-0.819508	3.800132
H	-1.830048	-1.025649	4.696676
H	-0.558815	-0.742941	3.828372

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	0.966173
O1	H2	0.971142
H4	O15	0.975728
H5	O13	0.965255
H6	O17	0.982163
O7	H8	0.987683
O7	H11	0.958778
O9	H12	0.989608
O9	H10	0.973432
O13	H14	0.990060
O15	H16	0.964523
O17	H18	0.984975
O19	H21	0.984042
O19	H20	0.976682
O22	H24	0.959165
O22	H23	1.009730
O25	H27	0.959620
O25	H26	0.977769
O28	H30	0.984865
O28	H29	0.958454
O31	H33	0.957929
O31	H32	0.985189
O34	H36	0.966472
O34	H35	0.972328
O37	H39	0.975779
O37	H38	0.970509
O40	H42	0.998035
O40	H41	0.958886
O43	H45	0.989989
O43	H44	0.989661
O46	H48	0.984157
O46	H47	0.980317
O49	H51	0.984708
O49	H50	0.980304
O52	H53	0.967169
O52	H54	0.973511
O55	H57	0.974942
O55	H56	0.965661
O58	H59	0.973114
O58	H60	0.967887
O61	H63	1.001113
O61	H62	0.959719

Total SCF energy

	Value	Units
Total Energy	-1602.00978040	Eh
Nuclear Repulsion	2618.63797901	Eh
Electronic Energy	-4220.64775941	Eh
One Electron Energy	-7435.70293236	Eh
Two Electron Energy	3215.05517295	Eh
Potential Energy	-3194.08727012	Eh
Kinetic Energy	1592.07748972	Eh
Virial Ratio	2.00623857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29697	-0.04493	-1.34190
y	-1.88744	0.10129	-1.78615
z	0.76116	-0.17943	0.58173
μ [Debye]			5.86788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0097804	Eh
Dispersion correction	-0.03182536	Eh
Final Single Point Energy	-1601.82924198	Eh
Nuclear Repulsion	2618.63797901	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF17_orca
O	3.523924	1.405841	0.171697
H	3.678781	0.452707	0.068389
H	3.190476	1.509018	1.072617
H	-0.564962	-2.252409	-1.329260
H	1.921050	-2.815173	-2.038350
H	0.495483	-0.322350	0.741057
O	2.264420	1.579152	2.990080
H	1.431748	2.060515	2.765437
O	-2.250728	-1.439289	-1.746077
H	-2.666286	-2.232601	-1.364583
H	2.739903	2.129346	3.614946
H	-2.491114	-0.685246	-1.151974
O	2.738661	-2.364580	-2.283698
H	2.440186	-1.596671	-2.832741
O	0.048748	-2.953966	-1.040776
H	-0.542909	-3.700772	-0.890686
O	0.048599	0.487956	0.411902
H	0.112852	1.178490	1.111338
O	-2.583100	0.624836	-0.089064
H	-2.640667	1.465416	-0.583047
H	-1.628584	0.536379	0.133229
O	3.637586	-1.432453	-0.063950
H	3.356707	-1.785008	-0.967480
H	4.448125	-1.889495	0.168724
O	-1.699022	-3.111376	2.236967
H	-1.787428	-2.271539	2.729807
H	-0.756134	-3.289750	2.233016
O	-1.142115	-0.422967	-3.943619
H	-1.536796	-0.731782	-4.760622
H	-1.616205	-0.869955	-3.205107
O	-2.660305	-3.711863	-0.194583
H	-2.391655	-3.432555	0.711183
H	-3.347793	-4.369043	-0.080120
O	-0.069039	4.053520	-0.066086
H	-0.920235	3.855740	-0.492431
H	0.578841	3.582617	-0.606983
O	1.046870	-0.825803	3.755700
H	1.205358	-1.335391	2.945089
H	1.523748	0.013824	3.615133
O	-2.328780	3.031550	-1.462108
H	-3.045822	3.600195	-1.748387
H	-1.814245	2.778656	-2.279036
O	-0.024723	2.553720	2.141178
H	-0.069193	3.230991	1.420931
H	-0.945499	2.353321	2.444642
O	1.264708	-1.849933	1.140752
H	0.806471	-2.357863	0.438579
H	2.189353	-1.748403	0.819366
O	1.437508	1.784881	-1.537648
H	0.871803	1.260997	-0.932239
H	2.292353	1.798993	-1.049089
O	1.748254	-0.242862	-3.537939
H	0.822046	-0.396973	-3.769896
H	1.735813	0.489807	-2.897029
O	-0.833833	2.312422	-3.470313
H	0.062606	2.338320	-3.112224
H	-0.990162	1.380229	-3.709248
O	-2.471350	1.622028	2.724762
H	-2.247413	0.789430	3.175965
H	-2.790541	1.341616	1.855112
O	-1.556596	-0.819508	3.800132
H	-1.830048	-1.025649	4.696676
H	-0.558815	-0.742941	3.828372

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	0.966173
O1	H2	0.971142
H4	O15	0.975728
H5	O13	0.965255
H6	O17	0.982163
O7	H8	0.987683
O7	H11	0.958778
O9	H12	0.989608
O9	H10	0.973432
O13	H14	0.990060
O15	H16	0.964523
O17	H18	0.984975
O19	H21	0.984042
O19	H20	0.976682
O22	H24	0.959165
O22	H23	1.009730
O25	H27	0.959620
O25	H26	0.977769
O28	H30	0.984865
O28	H29	0.958454
O31	H33	0.957929
O31	H32	0.985189
O34	H36	0.966472
O34	H35	0.972328
O37	H39	0.975779
O37	H38	0.970509
O40	H42	0.998035
O40	H41	0.958886
O43	H45	0.989989
O43	H44	0.989661
O46	H48	0.984157
O46	H47	0.980317
O49	H51	0.984708
O49	H50	0.980304
O52	H53	0.967169
O52	H54	0.973511
O55	H57	0.974942
O55	H56	0.965661
O58	H59	0.973114
O58	H60	0.967887
O61	H63	1.001113
O61	H62	0.959719

Total SCF energy

	Value	Units
Total Energy	-1602.00977944	Eh
Nuclear Repulsion	2618.63797901	Eh
Electronic Energy	-4220.64775845	Eh
One Electron Energy	-7435.70270761	Eh
Two Electron Energy	3215.05494916	Eh
Potential Energy	-3194.08720496	Eh
Kinetic Energy	1592.07742552	Eh
Virial Ratio	2.00623861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29697	-0.04488	-1.34185
y	-1.88744	0.10126	-1.78618
z	0.76116	-0.17950	0.58166
μ [Debye]			5.86782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00977944	Eh
Dispersion correction	-0.03182536	Eh
Final Single Point Energy	-1601.82924102	Eh
Nuclear Repulsion	2618.63797901	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results