/21H2O/21-agua/Neutral/water CONF185

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF185_orca
O	1.579029	-0.852007	-1.981174
H	1.130254	-0.511273	-1.171844
H	2.428971	-1.189579	-1.639227
H	-3.806764	1.139670	-2.825361
H	-0.505044	-3.232283	-2.859782
H	-2.889852	-0.781307	0.325524
O	3.773488	-1.588911	-0.385298
H	4.505133	-2.153541	-0.661054
O	2.044637	-2.982218	1.177837
H	2.007426	-2.534306	2.058882
H	3.197452	-2.157386	0.183173
H	1.220353	-2.731488	0.747728
O	-0.678982	-2.328773	-2.576578
H	0.202755	-1.937637	-2.387541
O	-3.977618	0.667075	-3.677670
H	-4.157567	1.365708	-4.316204
O	-3.467053	-0.048720	0.635318
H	-4.256961	-0.471326	0.987306
O	0.754163	3.821249	0.206230
H	0.568916	4.765785	0.202561
H	0.513146	3.493669	1.102051
O	-3.532325	1.909879	-1.345110
H	-3.649129	1.226857	-0.658187
H	-2.565385	2.069636	-1.332492
O	1.942510	0.664241	2.203392
H	1.505529	1.502130	2.449787
H	2.791708	0.868131	1.734265
O	0.265443	-0.021587	0.216706
H	-0.163425	0.783351	-0.155780
H	0.866840	0.252395	0.951094
O	-0.885589	-1.538918	3.749641
H	-1.270440	-1.731639	4.610808
H	-1.095241	-2.322304	3.183492
O	0.138853	2.712356	2.592709
H	0.057601	3.259516	3.379976
H	-0.619904	2.074965	2.617493
O	-1.826769	0.896282	2.751845
H	-2.377140	0.656124	1.984498
H	-1.464444	0.047097	3.070772
O	-1.613540	-0.422108	-4.471708
H	-2.477139	-0.071979	-4.159344
H	-1.400085	-1.168089	-3.884645
O	-1.279630	-3.623539	2.103660
H	-0.373343	-3.940006	2.035098
H	-1.410701	-3.095460	1.283393
O	2.795648	2.459988	-1.115003
H	2.290691	1.740753	-1.528471
H	2.129197	2.958874	-0.601994
O	4.153667	0.948958	0.734548
H	3.751144	1.533516	0.055781
H	4.122592	0.058042	0.336131
O	-0.816228	2.061235	-1.180668
H	-0.398184	1.838250	-2.047101
H	-0.312929	2.811785	-0.804165
O	1.877324	-1.694205	3.560321
H	0.914408	-1.701525	3.725715
H	2.020920	-0.808258	3.167415
O	0.292739	1.256388	-3.527437
H	0.886811	0.590398	-3.146835
H	-0.431960	0.717049	-3.925336
O	-1.589098	-1.932942	0.030481
H	-1.402810	-2.182219	-0.898174
H	-0.886904	-1.267588	0.231525

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	0.976363
O1	H2	0.986161
H4	O15	0.989428
H5	O13	0.962699
H6	O17	0.982760
O7	H8	0.964444
O7	H11	0.989010
O9	H10	0.989065
O9	H12	0.962966
O13	H14	0.982946
O15	H16	0.963429
O17	H18	0.962521
O19	H21	0.983816
O19	H20	0.962537
O22	H24	0.980130
O22	H23	0.975718
O25	H26	0.976586
O25	H27	0.991357
O28	H29	0.985190
O28	H30	0.987963
O31	H32	0.962736
O31	H33	0.989026
O34	H35	0.962172
O34	H36	0.991259
O37	H39	0.976785
O37	H38	0.974374
O40	H41	0.982835
O40	H42	0.972982
O43	H45	0.984320
O43	H44	0.962397
O46	H48	0.977866
O46	H47	0.971204
O49	H50	0.982068
O49	H51	0.976439
O52	H54	0.978974
O52	H53	0.987517
O55	H56	0.977045
O55	H57	0.979743
O58	H59	0.970218
O58	H60	0.987116
O61	H62	0.979409
O61	H63	0.988024

Solvation input


CPCM Dielectric	-0.14179114Eh
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	-1602.09213407	Eh
Nuclear Repulsion	2604.05549822	Eh
Electronic Energy	-4206.14763229	Eh
One Electron Energy	-7404.13218647	Eh
Two Electron Energy	3197.98455418	Eh
Potential Energy	-3193.94165685	Eh
Kinetic Energy	1591.84952279	Eh
Virial Ratio	2.00643441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58668	-0.07088	-0.65756
y	-0.80151	-0.01054	-0.81205
z	1.67874	0.66965	2.34839
μ [Debye]			6.53333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09213407	Eh
Dispersion correction	-0.03193078	Eh
Final Single Point Energy	-1601.9127827	Eh
CPCM Dielectric	-0.14179114	Eh
Nuclear Repulsion	2604.05549822	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF185_orca
O	1.571710	-0.857733	-1.980298
H	1.132645	-0.520152	-1.164499
H	2.426577	-1.190616	-1.649386
H	-3.816500	1.131785	-2.820327
H	-0.502443	-3.238158	-2.858374
H	-2.890020	-0.779365	0.331063
O	3.766901	-1.591437	-0.402098
H	4.498390	-2.162851	-0.657383
O	2.046255	-2.979908	1.171133
H	1.987230	-2.552359	2.060518
H	3.215985	-2.124642	0.223931
H	1.220455	-2.739821	0.738086
O	-0.685639	-2.337280	-2.573356
H	0.194390	-1.924378	-2.426429
O	-3.980514	0.663186	-3.675772
H	-4.148269	1.364863	-4.312159
O	-3.469118	-0.045132	0.632420
H	-4.256490	-0.467019	0.990633
O	0.749721	3.819441	0.205883
H	0.576207	4.765926	0.205482
H	0.510960	3.492985	1.102635
O	-3.534228	1.912350	-1.344575
H	-3.647316	1.218092	-0.668652
H	-2.568211	2.075831	-1.330442
O	1.946257	0.668143	2.199548
H	1.512407	1.502797	2.460809
H	2.783010	0.877714	1.713074
O	0.260273	-0.019012	0.218440
H	-0.145972	0.793822	-0.158800
H	0.863183	0.243348	0.955490
O	-0.877925	-1.540337	3.752586
H	-1.269320	-1.731595	4.610992
H	-1.095968	-2.318001	3.181345
O	0.140163	2.710262	2.593900
H	0.056954	3.257636	3.380772
H	-0.619927	2.074816	2.615934
O	-1.825486	0.895834	2.750994
H	-2.377869	0.652583	1.986160
H	-1.468119	0.047453	3.077609
O	-1.617710	-0.428953	-4.482404
H	-2.472393	-0.061941	-4.164162
H	-1.395550	-1.150646	-3.868195
O	-1.281240	-3.621744	2.103365
H	-0.375196	-3.941852	2.039164
H	-1.407790	-3.093217	1.282522
O	2.798113	2.461841	-1.114326
H	2.298441	1.742231	-1.515424
H	2.128333	2.972080	-0.619768
O	4.158834	0.951621	0.732198
H	3.748956	1.525471	0.050000
H	4.115845	0.053620	0.350067
O	-0.819373	2.060418	-1.182167
H	-0.403683	1.838733	-2.049947
H	-0.312951	2.808562	-0.804874
O	1.885839	-1.691106	3.552897
H	0.924247	-1.717648	3.727823
H	2.009205	-0.794869	3.178836
O	0.289989	1.254686	-3.528612
H	0.898998	0.606634	-3.140697
H	-0.426012	0.695525	-3.914545
O	-1.591472	-1.930390	0.026445
H	-1.400470	-2.190594	-0.897633
H	-0.886125	-1.269264	0.225420

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	0.975249
O1	H2	0.986036
H4	O15	0.989076
H5	O13	0.962485
H6	O17	0.982481
O7	H11	0.989812
O7	H8	0.962684
O9	H10	0.988579
O9	H12	0.962869
O13	H14	0.983121
O15	H16	0.962019
O17	H18	0.962424
O19	H21	0.983740
O19	H20	0.962258
O22	H24	0.979854
O22	H23	0.975528
O25	H26	0.976284
O25	H27	0.990319
O28	H29	0.983892
O28	H30	0.987712
O31	H32	0.962617
O31	H33	0.989252
O34	H35	0.962138
O34	H36	0.990966
O37	H39	0.976800
O37	H38	0.974304
O40	H41	0.983086
O40	H42	0.973370
O43	H45	0.984449
O43	H44	0.963071
O46	H48	0.976492
O46	H47	0.963530
O49	H50	0.981172
O49	H51	0.976872
O52	H54	0.979047
O52	H53	0.987413
O55	H56	0.977733
O55	H57	0.978970
O58	H59	0.970228
O58	H60	0.987047
O61	H62	0.978830
O61	H63	0.987012

Solvation input


CPCM Dielectric	-0.14216936Eh
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	-1602.09232373	Eh
Nuclear Repulsion	2603.66442296	Eh
Electronic Energy	-4205.75674669	Eh
One Electron Energy	-7403.29607409	Eh
Two Electron Energy	3197.53932740	Eh
Potential Energy	-3193.97514661	Eh
Kinetic Energy	1591.88282288	Eh
Virial Ratio	2.00641348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53844	-0.06438	-0.60281
y	-0.77907	-0.01455	-0.79362
z	1.79312	0.66553	2.45865
μ [Debye]			6.74328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09232373	Eh
Dispersion correction	-0.03192313	Eh
Final Single Point Energy	-1601.91323527	Eh
CPCM Dielectric	-0.14216936	Eh
Nuclear Repulsion	2603.66442296	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF185_orca
O	1.571001	-0.861931	-1.981815
H	1.129492	-0.524529	-1.167499
H	2.424799	-1.194288	-1.648155
H	-3.817127	1.126426	-2.817567
H	-0.500996	-3.237913	-2.861424
H	-2.889972	-0.779200	0.330417
O	3.768125	-1.590564	-0.395903
H	4.496996	-2.164557	-0.650606
O	2.049453	-2.980558	1.176925
H	1.995683	-2.538152	2.058188
H	3.197182	-2.128826	0.200741
H	1.223024	-2.745026	0.742300
O	-0.687959	-2.337491	-2.577226
H	0.189047	-1.924018	-2.422622
O	-3.981861	0.659939	-3.673676
H	-4.141341	1.364095	-4.309072
O	-3.468411	-0.044144	0.630678
H	-4.254657	-0.465239	0.992341
O	0.747675	3.818876	0.204884
H	0.582516	4.766828	0.207200
H	0.511141	3.492771	1.102447
O	-3.535948	1.912778	-1.344187
H	-3.647095	1.217394	-0.669206
H	-2.570291	2.078256	-1.330343
O	1.944872	0.667457	2.199838
H	1.513497	1.502751	2.461727
H	2.783110	0.875200	1.716524
O	0.258951	-0.018813	0.218254
H	-0.145753	0.793821	-0.159535
H	0.863744	0.243484	0.953392
O	-0.877219	-1.541171	3.754614
H	-1.270512	-1.731547	4.612270
H	-1.093985	-2.319247	3.183698
O	0.140092	2.710489	2.595199
H	0.054846	3.257625	3.381975
H	-0.619296	2.074306	2.615877
O	-1.825220	0.894820	2.750577
H	-2.377929	0.651488	1.986097
H	-1.468934	0.046624	3.078456
O	-1.616897	-0.430004	-4.483259
H	-2.472162	-0.061556	-4.168630
H	-1.398460	-1.149751	-3.866311
O	-1.282637	-3.620454	2.102738
H	-0.377138	-3.942922	2.040631
H	-1.407214	-3.092337	1.281427
O	2.799467	2.465396	-1.116466
H	2.303454	1.741549	-1.510028
H	2.128473	2.976193	-0.625393
O	4.157374	0.955369	0.732063
H	3.749828	1.529110	0.048804
H	4.116981	0.058080	0.348912
O	-0.820204	2.061335	-1.182004
H	-0.405684	1.840072	-2.050331
H	-0.313974	2.810069	-0.805655
O	1.886256	-1.692350	3.555902
H	0.925315	-1.718759	3.731872
H	2.008202	-0.799339	3.175109
O	0.290977	1.255820	-3.527129
H	0.904720	0.612741	-3.138882
H	-0.420631	0.692018	-3.913568
O	-1.591927	-1.930969	0.023497
H	-1.397899	-2.192047	-0.899769
H	-0.889778	-1.267234	0.223567

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	0.975070
O1	H2	0.985840
H4	O15	0.988772
H5	O13	0.962540
H6	O17	0.982372
O7	H11	0.985741
O7	H8	0.962078
O9	H10	0.987542
O9	H12	0.962995
O13	H14	0.981836
O15	H16	0.961768
O17	H18	0.962447
O19	H20	0.962235
O19	H21	0.983825
O22	H24	0.979831
O22	H23	0.975455
O25	H26	0.975903
O25	H27	0.989643
O28	H29	0.983303
O28	H30	0.987422
O31	H32	0.962547
O31	H33	0.989108
O34	H35	0.962102
O34	H36	0.990872
O37	H39	0.976668
O37	H38	0.974232
O40	H41	0.982967
O40	H42	0.972818
O43	H45	0.984367
O43	H44	0.963209
O46	H48	0.975858
O46	H47	0.961704
O49	H50	0.980875
O49	H51	0.976506
O52	H54	0.979035
O52	H53	0.987307
O55	H56	0.977277
O55	H57	0.978439
O58	H59	0.970034
O58	H60	0.986709
O61	H62	0.978892
O61	H63	0.986704

Solvation input


CPCM Dielectric	-0.14265180Eh
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	-1602.09229697	Eh
Nuclear Repulsion	2603.32831031	Eh
Electronic Energy	-4205.42060728	Eh
One Electron Energy	-7402.56267948	Eh
Two Electron Energy	3197.14207220	Eh
Potential Energy	-3193.99438591	Eh
Kinetic Energy	1591.90208894	Eh
Virial Ratio	2.00640128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52497	-0.06334	-0.58831
y	-0.77680	-0.01348	-0.79028
z	1.77490	0.66542	2.44031
μ [Debye]			6.68921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09229697	Eh
Dispersion correction	-0.03191214	Eh
Final Single Point Energy	-1601.91333394	Eh
CPCM Dielectric	-0.1426518	Eh
Nuclear Repulsion	2603.32831031	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF185_orca
O	1.568874	-0.864906	-1.984424
H	1.127720	-0.527388	-1.170228
H	2.421861	-1.199135	-1.650859
H	-3.816811	1.123194	-2.816091
H	-0.502909	-3.237784	-2.864935
H	-2.890653	-0.778990	0.327464
O	3.766432	-1.590381	-0.399026
H	4.496015	-2.166332	-0.647380
O	2.048201	-2.977181	1.176909
H	1.992171	-2.530584	2.056047
H	3.198361	-2.122009	0.207108
H	1.220791	-2.748225	0.740661
O	-0.690638	-2.337888	-2.579484
H	0.185663	-1.925981	-2.420094
O	-3.981875	0.657038	-3.672152
H	-4.136170	1.362489	-4.307506
O	-3.467534	-0.043767	0.629983
H	-4.253200	-0.464451	0.993394
O	0.746844	3.819043	0.204177
H	0.588223	4.768112	0.208645
H	0.511212	3.492950	1.102007
O	-3.537079	1.912549	-1.343707
H	-3.647277	1.218987	-0.666721
H	-2.571522	2.078562	-1.330982
O	1.945067	0.666527	2.200231
H	1.513130	1.501883	2.460075
H	2.784296	0.874093	1.719052
O	0.259299	-0.021147	0.218727
H	-0.145168	0.792355	-0.157306
H	0.864416	0.238551	0.954448
O	-0.876676	-1.542247	3.756949
H	-1.271699	-1.732630	4.613783
H	-1.093396	-2.319607	3.185213
O	0.139571	2.711073	2.596268
H	0.052937	3.258018	3.383013
H	-0.618892	2.073874	2.616564
O	-1.825149	0.893313	2.750546
H	-2.376912	0.650430	1.985291
H	-1.468448	0.045303	3.078058
O	-1.614854	-0.430014	-4.482287
H	-2.471090	-0.063718	-4.168459
H	-1.399333	-1.153291	-3.869269
O	-1.283528	-3.619551	2.102659
H	-0.378614	-3.943469	2.040969
H	-1.407924	-3.091943	1.281096
O	2.800528	2.468623	-1.118991
H	2.307038	1.740149	-1.508098
H	2.128974	2.976336	-0.626064
O	4.157391	0.956866	0.730796
H	3.751152	1.534947	0.050482
H	4.117466	0.062171	0.342344
O	-0.819882	2.061933	-1.181027
H	-0.404750	1.840918	-2.049055
H	-0.315316	2.812085	-0.805223
O	1.886975	-1.692253	3.556611
H	0.926818	-1.717318	3.735484
H	2.009277	-0.799705	3.175112
O	0.292655	1.258452	-3.526337
H	0.906873	0.615517	-3.139676
H	-0.418805	0.695697	-3.913361
O	-1.592618	-1.932022	0.021585
H	-1.398972	-2.192360	-0.902067
H	-0.891365	-1.267546	0.221923

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	0.974967
O1	H2	0.985622
H4	O15	0.988629
H5	O13	0.962568
H6	O17	0.982274
O7	H11	0.986271
O7	H8	0.962128
O9	H10	0.987660
O9	H12	0.962985
O13	H14	0.981313
O15	H16	0.961843
O17	H18	0.962452
O19	H20	0.962243
O19	H21	0.983848
O22	H24	0.979807
O22	H23	0.975439
O25	H26	0.975658
O25	H27	0.989405
O28	H29	0.983250
O28	H30	0.987368
O31	H32	0.962524
O31	H33	0.989009
O34	H35	0.962092
O34	H36	0.990808
O37	H39	0.976535
O37	H38	0.974192
O40	H41	0.982752
O40	H42	0.972301
O43	H45	0.984282
O43	H44	0.963119
O46	H48	0.975569
O46	H47	0.962087
O49	H50	0.980834
O49	H51	0.976201
O52	H54	0.979052
O52	H53	0.987246
O55	H56	0.976998
O55	H57	0.978336
O58	H59	0.969606
O58	H60	0.986233
O61	H62	0.978983
O61	H63	0.986620

Solvation input


CPCM Dielectric	-0.14258508Eh
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	-1602.09225730	Eh
Nuclear Repulsion	2603.13566943	Eh
Electronic Energy	-4205.22792673	Eh
One Electron Energy	-7402.18209223	Eh
Two Electron Energy	3196.95416550	Eh
Potential Energy	-3194.00387861	Eh
Kinetic Energy	1591.91162130	Eh
Virial Ratio	2.00639523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51510	-0.06138	-0.57648
y	-0.77740	-0.01337	-0.79077
z	1.78861	0.66781	2.45642
μ [Debye]			6.72096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0922573	Eh
Dispersion correction	-0.03190476	Eh
Final Single Point Energy	-1601.91336926	Eh
CPCM Dielectric	-0.14258508	Eh
Nuclear Repulsion	2603.13566943	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF185_orca
O	1.566022	-0.869420	-1.986240
H	1.126044	-0.530455	-1.172362
H	2.419315	-1.203438	-1.653225
H	-3.816923	1.120711	-2.814385
H	-0.507456	-3.239802	-2.868109
H	-2.891407	-0.778393	0.325457
O	3.766070	-1.588142	-0.398152
H	4.494896	-2.165314	-0.645592
O	2.046282	-2.973889	1.175207
H	1.987327	-2.535583	2.058861
H	3.195808	-2.119466	0.206375
H	1.217458	-2.747278	0.740896
O	-0.694699	-2.340710	-2.579900
H	0.182942	-1.927620	-2.427568
O	-3.979968	0.653339	-3.670136
H	-4.132399	1.358838	-4.305847
O	-3.467187	-0.042974	0.629413
H	-4.252473	-0.463260	0.994012
O	0.747324	3.820076	0.204208
H	0.593679	4.769818	0.210202
H	0.511330	3.493790	1.101726
O	-3.538589	1.912924	-1.342360
H	-3.647669	1.219166	-0.665170
H	-2.573236	2.079501	-1.330443
O	1.945988	0.666462	2.200250
H	1.512764	1.500687	2.461226
H	2.783589	0.876670	1.717486
O	0.258958	-0.022358	0.219771
H	-0.146409	0.790394	-0.156478
H	0.864387	0.238053	0.954794
O	-0.875640	-1.543844	3.760345
H	-1.272200	-1.734485	4.616405
H	-1.093414	-2.319813	3.187233
O	0.138942	2.711522	2.597366
H	0.051380	3.258323	3.384122
H	-0.619059	2.073982	2.617503
O	-1.824635	0.891092	2.750221
H	-2.375762	0.648236	1.984488
H	-1.467637	0.043447	3.078040
O	-1.612656	-0.432030	-4.483403
H	-2.467671	-0.065815	-4.166623
H	-1.396243	-1.155351	-3.870351
O	-1.285061	-3.618504	2.102826
H	-0.380711	-3.943551	2.041069
H	-1.409773	-3.091161	1.281245
O	2.802171	2.471208	-1.120988
H	2.309085	1.741097	-1.508885
H	2.130408	2.978692	-0.627977
O	4.159578	0.961223	0.730570
H	3.753429	1.537498	0.048709
H	4.119307	0.065430	0.344856
O	-0.819603	2.063773	-1.180676
H	-0.403598	1.842676	-2.048169
H	-0.315025	2.813703	-0.804285
O	1.889306	-1.690713	3.556047
H	0.929569	-1.717889	3.736684
H	2.010124	-0.796586	3.177342
O	0.294314	1.261736	-3.526851
H	0.908895	0.619472	-3.140311
H	-0.417319	0.699275	-3.912952
O	-1.593475	-1.932649	0.019793
H	-1.401710	-2.193698	-0.904128
H	-0.889905	-1.270436	0.219650

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	0.974975
O1	H2	0.985330
H4	O15	0.988600
H5	O13	0.962544
H6	O17	0.982218
O7	H11	0.986386
O7	H8	0.962051
O9	H10	0.988146
O9	H12	0.962771
O13	H14	0.981887
O15	H16	0.961817
O17	H18	0.962417
O19	H20	0.962108
O19	H21	0.983715
O22	H24	0.979692
O22	H23	0.975595
O25	H26	0.975563
O25	H27	0.989355
O28	H29	0.983083
O28	H30	0.987227
O31	H32	0.962519
O31	H33	0.988944
O34	H35	0.962104
O34	H36	0.990671
O37	H39	0.976430
O37	H38	0.974201
O40	H41	0.982606
O40	H42	0.972554
O43	H45	0.984195
O43	H44	0.962974
O46	H48	0.975636
O46	H47	0.962632
O49	H50	0.980808
O49	H51	0.976136
O52	H54	0.979114
O52	H53	0.987162
O55	H56	0.976966
O55	H57	0.978508
O58	H59	0.969343
O58	H60	0.985829
O61	H62	0.979056
O61	H63	0.986651

Solvation input


CPCM Dielectric	-0.14260464Eh
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	-1602.09214946	Eh
Nuclear Repulsion	2602.67773488	Eh
Electronic Energy	-4204.76988434	Eh
One Electron Energy	-7401.27410586	Eh
Two Electron Energy	3196.50422153	Eh
Potential Energy	-3193.99812973	Eh
Kinetic Energy	1591.90598027	Eh
Virial Ratio	2.00639873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51868	-0.06041	-0.57909
y	-0.78756	-0.01182	-0.79938
z	1.79033	0.66777	2.45810
μ [Debye]			6.73294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09214946	Eh
Dispersion correction	-0.03188842	Eh
Final Single Point Energy	-1601.91338878	Eh
CPCM Dielectric	-0.14260464	Eh
Nuclear Repulsion	2602.67773488	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF185_orca
O	1.566022	-0.869420	-1.986240
H	1.126044	-0.530455	-1.172362
H	2.419315	-1.203438	-1.653225
H	-3.816923	1.120711	-2.814385
H	-0.507456	-3.239802	-2.868109
H	-2.891407	-0.778393	0.325457
O	3.766070	-1.588142	-0.398152
H	4.494896	-2.165314	-0.645592
O	2.046282	-2.973889	1.175207
H	1.987327	-2.535583	2.058861
H	3.195808	-2.119466	0.206375
H	1.217458	-2.747278	0.740896
O	-0.694699	-2.340710	-2.579900
H	0.182942	-1.927620	-2.427568
O	-3.979968	0.653339	-3.670136
H	-4.132399	1.358838	-4.305847
O	-3.467187	-0.042974	0.629413
H	-4.252473	-0.463260	0.994012
O	0.747324	3.820076	0.204208
H	0.593679	4.769818	0.210202
H	0.511330	3.493790	1.101726
O	-3.538589	1.912924	-1.342360
H	-3.647669	1.219166	-0.665170
H	-2.573236	2.079501	-1.330443
O	1.945988	0.666462	2.200250
H	1.512764	1.500687	2.461226
H	2.783589	0.876670	1.717486
O	0.258958	-0.022358	0.219771
H	-0.146409	0.790394	-0.156478
H	0.864387	0.238053	0.954794
O	-0.875640	-1.543844	3.760345
H	-1.272200	-1.734485	4.616405
H	-1.093414	-2.319813	3.187233
O	0.138942	2.711522	2.597366
H	0.051380	3.258323	3.384122
H	-0.619059	2.073982	2.617503
O	-1.824635	0.891092	2.750221
H	-2.375762	0.648236	1.984488
H	-1.467637	0.043447	3.078040
O	-1.612656	-0.432030	-4.483403
H	-2.467671	-0.065815	-4.166623
H	-1.396243	-1.155351	-3.870351
O	-1.285061	-3.618504	2.102826
H	-0.380711	-3.943551	2.041069
H	-1.409773	-3.091161	1.281245
O	2.802171	2.471208	-1.120988
H	2.309085	1.741097	-1.508885
H	2.130408	2.978692	-0.627977
O	4.159578	0.961223	0.730570
H	3.753429	1.537498	0.048709
H	4.119307	0.065430	0.344856
O	-0.819603	2.063773	-1.180676
H	-0.403598	1.842676	-2.048169
H	-0.315025	2.813703	-0.804285
O	1.889306	-1.690713	3.556047
H	0.929569	-1.717889	3.736684
H	2.010124	-0.796586	3.177342
O	0.294314	1.261736	-3.526851
H	0.908895	0.619472	-3.140311
H	-0.417319	0.699275	-3.912952
O	-1.593475	-1.932649	0.019793
H	-1.401710	-2.193698	-0.904128
H	-0.889905	-1.270436	0.219650

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	0.974975
O1	H2	0.985330
H4	O15	0.988600
H5	O13	0.962544
H6	O17	0.982218
O7	H11	0.986386
O7	H8	0.962051
O9	H10	0.988146
O9	H12	0.962771
O13	H14	0.981887
O15	H16	0.961817
O17	H18	0.962417
O19	H20	0.962108
O19	H21	0.983715
O22	H24	0.979692
O22	H23	0.975595
O25	H26	0.975563
O25	H27	0.989355
O28	H29	0.983083
O28	H30	0.987227
O31	H32	0.962519
O31	H33	0.988944
O34	H35	0.962104
O34	H36	0.990671
O37	H39	0.976430
O37	H38	0.974201
O40	H41	0.982606
O40	H42	0.972554
O43	H45	0.984195
O43	H44	0.962974
O46	H48	0.975636
O46	H47	0.962632
O49	H50	0.980808
O49	H51	0.976136
O52	H54	0.979114
O52	H53	0.987162
O55	H56	0.976966
O55	H57	0.978508
O58	H59	0.969343
O58	H60	0.985829
O61	H62	0.979056
O61	H63	0.986651

Solvation input


CPCM Dielectric	-0.14260521Eh
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	-1602.09216442	Eh
Nuclear Repulsion	2602.67773488	Eh
Electronic Energy	-4204.76989930	Eh
One Electron Energy	-7401.27480521	Eh
Two Electron Energy	3196.50490591	Eh
Potential Energy	-3193.99892982	Eh
Kinetic Energy	1591.90676540	Eh
Virial Ratio	2.00639824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51868	-0.06047	-0.57915
y	-0.78756	-0.01184	-0.79939
z	1.79033	0.66772	2.45805
μ [Debye]			6.73287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09216442	Eh
Dispersion correction	-0.03188842	Eh
Final Single Point Energy	-1601.91340374	Eh
CPCM Dielectric	-0.14260521	Eh
Nuclear Repulsion	2602.67773488	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF185_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495583
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 )
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