/15H2O/14H2OH3O/water CONF280

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF280_orca
O	-2.878273	2.785524	1.612573
H	-1.346805	-0.785848	1.259331
H	-2.579755	-1.418584	-0.880214
O	2.609195	0.523403	0.538999
H	3.578228	0.607924	0.689257
O	1.692926	-1.456091	2.143478
H	0.817275	-1.168426	2.477936
H	2.303063	-0.208404	1.127979
H	2.252587	-1.512353	2.924549
O	-1.424060	-0.758752	0.279407
H	-0.663640	-1.283198	-0.052756
O	-2.969429	-1.792197	-1.700098
H	-3.925088	-1.751024	-1.585918
O	-1.812334	-0.363089	-3.705713
H	-1.352389	-1.042938	-4.210798
H	-0.048267	2.256325	2.683597
O	-0.041364	1.118379	-2.633469
H	-0.748614	0.515419	-3.073255
H	-0.454630	1.470065	-1.763141
O	1.845459	-0.329064	-1.904042
H	2.189386	0.044286	-1.056006
H	1.409348	-1.161886	-1.618715
O	-0.775337	2.014537	3.286112
H	-1.574209	2.296545	2.795408
H	0.771075	0.508328	-2.342142
O	1.028314	2.542337	1.205750
H	1.443799	3.382798	0.988901
H	1.690906	1.838772	0.988118
O	0.515831	-2.416556	-0.793514
H	0.967236	-2.868974	-0.073003
H	-0.098285	-3.078726	-1.197572
O	-1.044384	1.805628	-0.392893
H	-0.287612	2.124249	0.154688
H	-1.194251	0.870547	-0.096978
O	5.290714	0.749681	0.937177
H	5.682732	0.826272	0.060463
H	5.430531	1.619440	1.327540
O	-0.805665	-0.608311	2.901610
H	-0.812148	0.366111	3.102982
H	-1.276718	-1.041215	3.620503
O	-1.348566	-4.042605	-1.849950
H	-2.040183	-3.350314	-1.844523
H	-2.812263	3.746461	1.613098
H	-1.591056	-4.622110	-1.119195
H	-2.370642	2.516257	0.827130
H	-2.279317	-0.856991	-2.992040

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.963202
O1	H45	0.973198
H2	O10	0.983338
H3	O12	0.981653
O4	H5	0.984249
O4	H8	0.988006
O6	H9	0.962527
O6	H7	0.980499
O10	H11	0.981639
O12	H13	0.963336
O14	H15	0.963771
O14	H46	0.985567
H16	O23	0.974739
O17	H19	1.025643
O17	H25	1.056925
O17	H18	1.028190
O20	H22	0.982444
O20	H21	0.988353
O23	H24	0.979038
O26	H28	0.990654
O26	H27	0.962302
O29	H30	0.963112
O29	H31	0.989379
O32	H34	0.992170
O32	H33	0.986949
O35	H36	0.963417
O35	H37	0.963542
O38	H39	0.995033
O38	H40	0.962343
O41	H42	0.978586
O41	H44	0.963655

Solvation input


CPCM Dielectric	-0.16352004Eh
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	-1144.79454515	Eh
Nuclear Repulsion	1455.64290437	Eh
Electronic Energy	-2600.43744952	Eh
One Electron Energy	-4462.11802335	Eh
Two Electron Energy	1861.68057383	Eh
Potential Energy	-2282.22218352	Eh
Kinetic Energy	1137.42763837	Eh
Virial Ratio	2.00647681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.09633	0.20266	1.29899
y	-0.57360	0.00016	-0.57344
z	2.39604	-1.12129	1.27475
μ [Debye]			4.85023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79454515	Eh
Dispersion correction	-0.02045426	Eh
Final Single Point Energy	-1144.67123242	Eh
CPCM Dielectric	-0.16352004	Eh
Nuclear Repulsion	1455.64290437	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF280_orca
O	-2.879908	2.787154	1.611119
H	-1.345915	-0.786253	1.259966
H	-2.580646	-1.417311	-0.879608
O	2.610523	0.522039	0.541225
H	3.579280	0.608277	0.690498
O	1.696169	-1.454475	2.149117
H	0.818661	-1.169469	2.479964
H	2.305296	-0.208693	1.131427
H	2.254293	-1.503668	2.931043
O	-1.423120	-0.759358	0.280112
H	-0.663354	-1.284796	-0.051827
O	-2.970411	-1.791077	-1.699056
H	-3.925710	-1.754280	-1.584350
O	-1.812349	-0.362230	-3.704273
H	-1.353975	-1.039530	-4.214188
H	-0.050412	2.256691	2.681053
O	-0.040894	1.118703	-2.633271
H	-0.746668	0.514865	-3.072839
H	-0.455760	1.470748	-1.764141
O	1.845143	-0.328857	-1.901873
H	2.189321	0.041813	-1.052614
H	1.408972	-1.162552	-1.619861
O	-0.776850	2.015129	3.284599
H	-1.576471	2.295924	2.794669
H	0.771741	0.510320	-2.339704
O	1.028375	2.542389	1.205199
H	1.444662	3.382677	0.989095
H	1.690812	1.838640	0.987920
O	0.514519	-2.419593	-0.795341
H	0.967660	-2.876536	-0.079516
H	-0.100120	-3.078497	-1.202284
O	-1.044346	1.805942	-0.393156
H	-0.286734	2.123667	0.153785
H	-1.194363	0.870930	-0.097612
O	5.292046	0.750520	0.936047
H	5.679530	0.826636	0.057758
H	5.432033	1.619403	1.327089
O	-0.804392	-0.608946	2.902466
H	-0.809511	0.365518	3.103254
H	-1.276161	-1.040567	3.621616
O	-1.351048	-4.041323	-1.851467
H	-2.041266	-3.348922	-1.845013
H	-2.812377	3.747250	1.611607
H	-1.592849	-4.623341	-1.123438
H	-2.371592	2.515003	0.827618
H	-2.278527	-0.858324	-2.992122

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962468
O1	H45	0.972792
H2	O10	0.983259
H3	O12	0.981383
O4	H5	0.983976
O4	H8	0.987659
O6	H9	0.961941
O6	H7	0.980157
O10	H11	0.981587
O12	H13	0.962864
O14	H15	0.963771
O14	H46	0.985185
H16	O23	0.974850
O17	H19	1.025396
O17	H25	1.056734
O17	H18	1.027598
O20	H22	0.982254
O20	H21	0.988481
O23	H24	0.978913
O26	H28	0.990604
O26	H27	0.962330
O29	H30	0.962569
O29	H31	0.988705
O32	H34	0.992018
O32	H33	0.986950
O35	H36	0.962979
O35	H37	0.963051
O38	H39	0.994948
O38	H40	0.962309
O41	H42	0.977682
O41	H44	0.962932

Solvation input


CPCM Dielectric	-0.16346250Eh
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	-1144.79451076	Eh
Nuclear Repulsion	1455.47365477	Eh
Electronic Energy	-2600.26816553	Eh
One Electron Energy	-4461.77996924	Eh
Two Electron Energy	1861.51180371	Eh
Potential Energy	-2282.24001142	Eh
Kinetic Energy	1137.44550067	Eh
Virial Ratio	2.00646098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.09522	0.20288	1.29810
y	-0.58172	0.00240	-0.57932
z	2.38077	-1.12270	1.25806
μ [Debye]			4.82500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79451076	Eh
Dispersion correction	-0.02044697	Eh
Final Single Point Energy	-1144.67127546	Eh
CPCM Dielectric	-0.1634625	Eh
Nuclear Repulsion	1455.47365477	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF280_orca
O	-2.883274	2.788796	1.606671
H	-1.341458	-0.789827	1.261543
H	-2.582452	-1.417910	-0.877000
O	2.614071	0.518738	0.546981
H	3.582554	0.607088	0.693870
O	1.704847	-1.448433	2.166400
H	0.827063	-1.161301	2.492866
H	2.310067	-0.210283	1.139161
H	2.262560	-1.486505	2.948513
O	-1.419605	-0.762968	0.281918
H	-0.661199	-1.289566	-0.050727
O	-2.973672	-1.788129	-1.696811
H	-3.928478	-1.758351	-1.580848
O	-1.813090	-0.359465	-3.702404
H	-1.357110	-1.034214	-4.217645
H	-0.053610	2.256986	2.675421
O	-0.037928	1.119393	-2.633390
H	-0.744955	0.520339	-3.075298
H	-0.453151	1.471671	-1.765016
O	1.845514	-0.328152	-1.895325
H	2.186527	0.040753	-1.043759
H	1.410724	-1.164025	-1.619345
O	-0.779354	2.016097	3.280295
H	-1.579664	2.298069	2.792720
H	0.770586	0.506989	-2.338513
O	1.028042	2.541794	1.203148
H	1.446261	3.381512	0.988287
H	1.690891	1.837631	0.989657
O	0.512540	-2.430069	-0.802555
H	0.968685	-2.894136	-0.094114
H	-0.106216	-3.083212	-1.210620
O	-1.045061	1.804854	-0.394238
H	-0.288587	2.124616	0.153227
H	-1.192619	0.870125	-0.098069
O	5.295326	0.753569	0.931750
H	5.675594	0.827922	0.050805
H	5.435853	1.620809	1.324556
O	-0.800785	-0.610827	2.905576
H	-0.813923	0.364220	3.101524
H	-1.273436	-1.041600	3.624606
O	-1.359424	-4.039244	-1.860193
H	-2.046647	-3.345582	-1.851438
H	-2.817783	3.748148	1.610029
H	-1.598593	-4.625366	-1.135816
H	-2.374577	2.516139	0.824481
H	-2.277796	-0.855420	-2.990067

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.961591
O1	H45	0.972078
H2	O10	0.983104
H3	O12	0.980921
O4	H5	0.983535
O4	H8	0.987202
O6	H9	0.961350
O6	H7	0.979556
O10	H11	0.981396
O12	H13	0.962283
O14	H15	0.963679
O14	H46	0.984554
H16	O23	0.974989
O17	H19	1.024980
O17	H25	1.056260
O17	H18	1.026662
O20	H22	0.981779
O20	H21	0.988709
O23	H24	0.978639
O26	H27	0.962392
O26	H28	0.990350
O29	H30	0.961933
O29	H31	0.987913
O32	H34	0.991568
O32	H33	0.987025
O35	H36	0.962391
O35	H37	0.962367
O38	H39	0.994628
O38	H40	0.962273
O41	H42	0.976483
O41	H44	0.962010

Solvation input


CPCM Dielectric	-0.16337487Eh
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	-1144.79436068	Eh
Nuclear Repulsion	1454.81075766	Eh
Electronic Energy	-2599.60511834	Eh
One Electron Energy	-4460.46071803	Eh
Two Electron Energy	1860.85559969	Eh
Potential Energy	-2282.25010249	Eh
Kinetic Energy	1137.45574181	Eh
Virial Ratio	2.00645178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.08325	0.20231	1.28556
y	-0.58152	0.01034	-0.57118
z	2.36464	-1.12636	1.23829
μ [Debye]			4.76359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79436068	Eh
Dispersion correction	-0.02042142	Eh
Final Single Point Energy	-1144.67131712	Eh
CPCM Dielectric	-0.16337487	Eh
Nuclear Repulsion	1454.81075766	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF280_orca
O	-2.887295	2.790114	1.603072
H	-1.338148	-0.792068	1.262568
H	-2.583595	-1.417517	-0.875380
O	2.615461	0.516349	0.550358
H	3.584136	0.606660	0.695344
O	1.712108	-1.444811	2.179449
H	0.831422	-1.160812	2.501163
H	2.312870	-0.210485	1.146107
H	2.268699	-1.470841	2.963274
O	-1.416449	-0.765557	0.283049
H	-0.659105	-1.293255	-0.049586
O	-2.975896	-1.785371	-1.695588
H	-3.930682	-1.759975	-1.577847
O	-1.814177	-0.356678	-3.702484
H	-1.361072	-1.029957	-4.221999
H	-0.056678	2.257810	2.671719
O	-0.036541	1.119688	-2.632736
H	-0.741837	0.516841	-3.071362
H	-0.452817	1.473238	-1.765532
O	1.845293	-0.328686	-1.890903
H	2.187105	0.036835	-1.038035
H	1.410039	-1.165325	-1.618914
O	-0.782186	2.017377	3.277076
H	-1.582871	2.297324	2.789186
H	0.773709	0.511392	-2.334591
O	1.027835	2.541097	1.202347
H	1.447055	3.380496	0.988133
H	1.690825	1.836762	0.990807
O	0.512056	-2.437251	-0.805809
H	0.970519	-2.907890	-0.102978
H	-0.109530	-3.086476	-1.216476
O	-1.045524	1.804695	-0.394333
H	-0.288551	2.124253	0.152501
H	-1.192202	0.869921	-0.098572
O	5.297526	0.755347	0.927919
H	5.672836	0.830031	0.044861
H	5.439243	1.621965	1.321682
O	-0.798867	-0.611295	2.907393
H	-0.810035	0.363640	3.102845
H	-1.272043	-1.040677	3.626960
O	-1.365516	-4.037297	-1.868720
H	-2.052036	-3.342859	-1.855650
H	-2.821669	3.749550	1.607763
H	-1.603262	-4.628000	-1.147457
H	-2.377428	2.517104	0.821843
H	-2.279506	-0.853711	-2.991550

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.961689
O1	H45	0.972017
H2	O10	0.983001
H3	O12	0.980794
O4	H5	0.983620
O4	H8	0.987302
O6	H9	0.961693
O6	H7	0.979675
O10	H11	0.981163
O12	H13	0.962353
O14	H15	0.963589
O14	H46	0.984378
H16	O23	0.975001
O17	H19	1.024854
O17	H25	1.056134
O17	H18	1.026284
O20	H22	0.981524
O20	H21	0.988850
O23	H24	0.978521
O26	H27	0.962405
O26	H28	0.990148
O29	H30	0.962113
O29	H31	0.988185
O32	H34	0.991358
O32	H33	0.986992
O35	H36	0.962407
O35	H37	0.962372
O38	H39	0.994397
O38	H40	0.962310
O41	H42	0.976588
O41	H44	0.962119

Solvation input


CPCM Dielectric	-0.16345332Eh
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	-1144.79427226	Eh
Nuclear Repulsion	1454.24893016	Eh
Electronic Energy	-2599.04320242	Eh
One Electron Energy	-4459.36032150	Eh
Two Electron Energy	1860.31711907	Eh
Potential Energy	-2282.25209419	Eh
Kinetic Energy	1137.45782193	Eh
Virial Ratio	2.00644987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.08403	0.20246	1.28649
y	-0.58600	0.01486	-0.57114
z	2.35897	-1.12840	1.23057
μ [Debye]			4.75225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79427226	Eh
Dispersion correction	-0.02040169	Eh
Final Single Point Energy	-1144.67134265	Eh
CPCM Dielectric	-0.16345332	Eh
Nuclear Repulsion	1454.24893016	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF280_orca
O	-2.888789	2.790076	1.602424
H	-1.337093	-0.792680	1.262811
H	-2.583469	-1.416656	-0.875418
O	2.615070	0.516098	0.550925
H	3.584073	0.606492	0.695171
O	1.713336	-1.444956	2.181134
H	0.832210	-1.161450	2.502871
H	2.313257	-0.210538	1.147767
H	2.270121	-1.469037	2.965136
O	-1.415445	-0.766391	0.283281
H	-0.658227	-1.294098	-0.049397
O	-2.975779	-1.785202	-1.695457
H	-3.930704	-1.758449	-1.577316
O	-1.814758	-0.355655	-3.702998
H	-1.362081	-1.029694	-4.221815
H	-0.057181	2.258049	2.671674
O	-0.035984	1.119624	-2.631933
H	-0.742107	0.519367	-3.073564
H	-0.453366	1.471820	-1.764535
O	1.845190	-0.329544	-1.889631
H	2.186656	0.036897	-1.037061
H	1.410627	-1.166302	-1.616846
O	-0.782901	2.017709	3.276713
H	-1.583400	2.297045	2.788016
H	0.772879	0.509003	-2.334340
O	1.028012	2.540715	1.202961
H	1.446631	3.380296	0.988436
H	1.690907	1.836626	0.990361
O	0.512990	-2.438059	-0.804425
H	0.969928	-2.909294	-0.100710
H	-0.108093	-3.087277	-1.216939
O	-1.045370	1.804460	-0.393565
H	-0.287813	2.123157	0.152875
H	-1.192650	0.869618	-0.098231
O	5.297822	0.755453	0.926475
H	5.673487	0.831255	0.043432
H	5.439778	1.622684	1.319517
O	-0.798430	-0.610831	2.907729
H	-0.809563	0.364148	3.103131
H	-1.271465	-1.040327	3.627354
O	-1.365788	-4.036773	-1.871441
H	-2.052776	-3.341912	-1.858129
H	-2.822276	3.749863	1.605690
H	-1.605828	-4.627708	-1.150639
H	-2.378532	2.516720	0.821167
H	-2.279899	-0.852633	-2.991719

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962094
O1	H45	0.972342
H2	O10	0.983010
H3	O12	0.980917
O4	H5	0.983842
O4	H8	0.987579
O6	H9	0.961898
O6	H7	0.979935
O10	H11	0.981085
O12	H13	0.962577
O14	H15	0.963544
O14	H46	0.984511
H16	O23	0.974938
O17	H19	1.025002
O17	H25	1.056257
O17	H18	1.026624
O20	H22	0.981540
O20	H21	0.988814
O23	H24	0.978597
O26	H27	0.962372
O26	H28	0.990136
O29	H30	0.962325
O29	H31	0.988633
O32	H34	0.991384
O32	H33	0.986943
O35	H36	0.962619
O35	H37	0.962665
O38	H39	0.994429
O38	H40	0.962335
O41	H42	0.977221
O41	H44	0.962486

Solvation input


CPCM Dielectric	-0.16347265Eh
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	-1144.79428798	Eh
Nuclear Repulsion	1454.17090904	Eh
Electronic Energy	-2598.96519702	Eh
One Electron Energy	-4459.20756147	Eh
Two Electron Energy	1860.24236445	Eh
Potential Energy	-2282.24106082	Eh
Kinetic Energy	1137.44677284	Eh
Virial Ratio	2.00645966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.08059	0.20281	1.28340
y	-0.58346	0.01538	-0.56808
z	2.35365	-1.12824	1.22541
μ [Debye]			4.73584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79428798	Eh
Dispersion correction	-0.02039978	Eh
Final Single Point Energy	-1144.67135471	Eh
CPCM Dielectric	-0.16347265	Eh
Nuclear Repulsion	1454.17090904	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF280_orca
O	-2.888789	2.790076	1.602424
H	-1.337093	-0.792680	1.262811
H	-2.583469	-1.416656	-0.875418
O	2.615070	0.516098	0.550925
H	3.584073	0.606492	0.695171
O	1.713336	-1.444956	2.181134
H	0.832210	-1.161450	2.502871
H	2.313257	-0.210538	1.147767
H	2.270121	-1.469037	2.965136
O	-1.415445	-0.766391	0.283281
H	-0.658227	-1.294098	-0.049397
O	-2.975779	-1.785202	-1.695457
H	-3.930704	-1.758449	-1.577316
O	-1.814758	-0.355655	-3.702998
H	-1.362081	-1.029694	-4.221815
H	-0.057181	2.258049	2.671674
O	-0.035984	1.119624	-2.631933
H	-0.742107	0.519367	-3.073564
H	-0.453366	1.471820	-1.764535
O	1.845190	-0.329544	-1.889631
H	2.186656	0.036897	-1.037061
H	1.410627	-1.166302	-1.616846
O	-0.782901	2.017709	3.276713
H	-1.583400	2.297045	2.788016
H	0.772879	0.509003	-2.334340
O	1.028012	2.540715	1.202961
H	1.446631	3.380296	0.988436
H	1.690907	1.836626	0.990361
O	0.512990	-2.438059	-0.804425
H	0.969928	-2.909294	-0.100710
H	-0.108093	-3.087277	-1.216939
O	-1.045370	1.804460	-0.393565
H	-0.287813	2.123157	0.152875
H	-1.192650	0.869618	-0.098231
O	5.297822	0.755453	0.926475
H	5.673487	0.831255	0.043432
H	5.439778	1.622684	1.319517
O	-0.798430	-0.610831	2.907729
H	-0.809563	0.364148	3.103131
H	-1.271465	-1.040327	3.627354
O	-1.365788	-4.036773	-1.871441
H	-2.052776	-3.341912	-1.858129
H	-2.822276	3.749863	1.605690
H	-1.605828	-4.627708	-1.150639
H	-2.378532	2.516720	0.821167
H	-2.279899	-0.852633	-2.991719

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962094
O1	H45	0.972342
H2	O10	0.983010
H3	O12	0.980917
O4	H5	0.983842
O4	H8	0.987579
O6	H9	0.961898
O6	H7	0.979935
O10	H11	0.981085
O12	H13	0.962577
O14	H15	0.963544
O14	H46	0.984511
H16	O23	0.974938
O17	H19	1.025002
O17	H25	1.056257
O17	H18	1.026624
O20	H22	0.981540
O20	H21	0.988814
O23	H24	0.978597
O26	H27	0.962372
O26	H28	0.990136
O29	H30	0.962325
O29	H31	0.988633
O32	H34	0.991384
O32	H33	0.986943
O35	H36	0.962619
O35	H37	0.962665
O38	H39	0.994429
O38	H40	0.962335
O41	H42	0.977221
O41	H44	0.962486

Solvation input


CPCM Dielectric	-0.16347260Eh
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	-1144.79432062	Eh
Nuclear Repulsion	1454.17090904	Eh
Electronic Energy	-2598.96522966	Eh
One Electron Energy	-4459.20929601	Eh
Two Electron Energy	1860.24406635	Eh
Potential Energy	-2282.24323282	Eh
Kinetic Energy	1137.44891220	Eh
Virial Ratio	2.00645779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.08059	0.20287	1.28346
y	-0.58346	0.01544	-0.56801
z	2.35365	-1.12820	1.22544
μ [Debye]			4.73596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79432062	Eh
Dispersion correction	-0.02039978	Eh
Final Single Point Energy	-1144.67138735	Eh
CPCM Dielectric	-0.1634726	Eh
Nuclear Repulsion	1454.17090904	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF280_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497037
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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 )

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