/15H2O/15-agua/water CONF14

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF14_orca
O	-1.656685	3.202755	1.580100
H	1.811568	2.735938	0.454116
H	-0.705724	-0.638727	-1.648633
O	2.388718	-1.271334	-2.510718
H	3.017094	-1.537154	-3.188773
O	2.618139	1.376144	-2.198767
H	2.748584	1.553033	-1.250010
H	2.494587	-0.292281	-2.406670
H	1.719120	1.717332	-2.367663
O	2.490704	2.019547	0.559645
H	3.158003	2.365938	1.160828
O	-0.870884	0.100651	-1.015141
H	-1.734203	-0.096955	-0.590944
O	-0.014186	2.338344	-2.219434
H	-0.549664	2.568498	-2.985035
H	-0.442654	1.551262	-1.810388
O	-0.285391	-1.950437	-2.681888
H	0.665965	-1.732672	-2.742726
H	-0.324214	-2.633818	-1.987430
O	0.934826	-0.162841	1.020315
H	0.286998	-0.064517	0.284977
H	1.516445	0.626515	0.961807
O	-3.092865	-0.628191	0.374374
H	-3.919090	-0.844166	-0.069291
H	-2.756878	-1.475915	0.761917
O	-0.173307	-3.592334	-0.395050
H	0.718608	-3.216064	-0.185028
H	-0.039879	-4.541247	-0.482749
O	-2.638821	0.937544	2.668174
H	-2.960308	0.465184	1.878836
H	-1.906786	0.373014	2.980619
O	-0.589463	-0.896079	3.106177
H	-0.054314	-1.076955	3.885247
H	0.033368	-0.584952	2.408978
O	-1.990730	-2.779886	1.535549
H	-1.345389	-3.101124	0.875064
H	-1.466171	-2.254051	2.166372
O	2.192051	-2.390427	0.066471
H	2.385868	-2.089206	-0.840199
H	1.812262	-1.590882	0.490630
O	0.559985	3.795020	0.097805
H	0.310183	3.427226	-0.770025
H	-1.958453	2.357345	1.989699
H	-0.186232	3.552648	0.684405
H	-1.875090	3.882849	2.227506

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	H45	0.964035
O1	H43	0.986688
H2	O10	0.992763
H3	O12	0.987557
O4	H8	0.990242
O4	H5	0.961912
O6	H9	0.976304
O6	H7	0.973882
O10	H11	0.962650
O12	H13	0.981993
O14	H15	0.962212
O14	H16	0.985090
O17	H19	0.975084
O17	H18	0.977855
O20	H21	0.984922
O20	H22	0.982236
O23	H25	0.990814
O23	H24	0.962357
O26	H28	0.962253
O26	H27	0.990556
O29	H30	0.974439
O29	H31	0.975803
O32	H33	0.962315
O32	H34	0.985294
O35	H37	0.974475
O35	H36	0.977701
O38	H40	0.981541
O38	H39	0.974859
O41	H42	0.975091
O41	H44	0.979634

Solvation input


CPCM Dielectric	-0.08917458Eh
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	-1144.34655815	Eh
Nuclear Repulsion	1462.68291810	Eh
Electronic Energy	-2607.02947625	Eh
One Electron Energy	-4496.24237659	Eh
Two Electron Energy	1889.21290034	Eh
Potential Energy	-2281.43278950	Eh
Kinetic Energy	1137.08623134	Eh
Virial Ratio	2.00638503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59050	0.05644	0.64694
y	-0.65828	-0.07689	-0.73516
z	-0.07473	-0.06550	-0.14023
μ [Debye]			2.51453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34655815	Eh
Dispersion correction	-0.02054505	Eh
Final Single Point Energy	-1144.21854406	Eh
CPCM Dielectric	-0.08917458	Eh
Nuclear Repulsion	1462.6829181	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF14_orca
O	-1.669412	3.209666	1.579149
H	1.808434	2.732028	0.456867
H	-0.704229	-0.639461	-1.649174
O	2.391097	-1.271582	-2.512128
H	3.021250	-1.535251	-3.189302
O	2.617929	1.375610	-2.198234
H	2.748317	1.553267	-1.249691
H	2.495508	-0.292304	-2.405913
H	1.719022	1.716338	-2.366398
O	2.489259	2.017151	0.560985
H	3.155033	2.362382	1.163911
O	-0.869845	0.100735	-1.016743
H	-1.734006	-0.097098	-0.593650
O	-0.014318	2.337301	-2.220146
H	-0.550619	2.567611	-2.984849
H	-0.442196	1.549783	-1.811178
O	-0.284281	-1.951095	-2.681651
H	0.668116	-1.736437	-2.744428
H	-0.321661	-2.635716	-1.988353
O	0.934283	-0.165064	1.018780
H	0.284762	-0.062820	0.285174
H	1.517577	0.623152	0.962079
O	-3.092741	-0.625153	0.372952
H	-3.918690	-0.844552	-0.069627
H	-2.752345	-1.471971	0.759339
O	-0.174524	-3.591617	-0.395559
H	0.718137	-3.216618	-0.186968
H	-0.042443	-4.541059	-0.481710
O	-2.638699	0.938336	2.668645
H	-2.959775	0.465181	1.879800
H	-1.904558	0.376093	2.979179
O	-0.586985	-0.893091	3.106871
H	-0.050785	-1.071346	3.885341
H	0.035466	-0.582800	2.408775
O	-1.989411	-2.774121	1.535659
H	-1.342902	-3.097992	0.876888
H	-1.463037	-2.251028	2.167272
O	2.189439	-2.392108	0.063181
H	2.386352	-2.088076	-0.842045
H	1.810221	-1.592459	0.487897
O	0.556543	3.786853	0.100900
H	0.307258	3.422173	-0.768420
H	-1.965554	2.361331	1.985518
H	-0.194659	3.548875	0.683819
H	-1.860615	3.881491	2.240213

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	H45	0.961724
O1	H43	0.986158
H2	O10	0.992679
H3	O12	0.987567
O4	H8	0.990540
O4	H5	0.961862
O6	H9	0.975914
O6	H7	0.973805
O10	H11	0.962268
O12	H13	0.982303
O14	H15	0.961994
O14	H16	0.985149
O17	H19	0.975072
O17	H18	0.978304
O20	H21	0.985144
O20	H22	0.982207
O23	H25	0.991093
O23	H24	0.962395
O26	H28	0.962449
O26	H27	0.990443
O29	H30	0.974290
O29	H31	0.975455
O32	H33	0.961926
O32	H34	0.985426
O35	H37	0.974490
O35	H36	0.978185
O38	H40	0.981646
O38	H39	0.975010
O41	H42	0.975116
O41	H44	0.980170

Solvation input


CPCM Dielectric	-0.08912740Eh
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	-1144.34664126	Eh
Nuclear Repulsion	1462.89434474	Eh
Electronic Energy	-2607.24098600	Eh
One Electron Energy	-4496.64990045	Eh
Two Electron Energy	1889.40891444	Eh
Potential Energy	-2281.43921051	Eh
Kinetic Energy	1137.09256925	Eh
Virial Ratio	2.00637949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62486	0.05685	0.68171
y	-0.66666	-0.07452	-0.74118
z	-0.06239	-0.06562	-0.12801
μ [Debye]			2.58023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34664126	Eh
Dispersion correction	-0.02055172	Eh
Final Single Point Energy	-1144.21858441	Eh
CPCM Dielectric	-0.0891274	Eh
Nuclear Repulsion	1462.89434474	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF14_orca
O	-1.697489	3.227051	1.579773
H	1.798994	2.721345	0.464111
H	-0.700758	-0.642845	-1.652040
O	2.397909	-1.271862	-2.514709
H	3.032168	-1.531967	-3.189426
O	2.618135	1.374179	-2.196214
H	2.746876	1.551445	-1.247461
H	2.497660	-0.291805	-2.407244
H	1.719548	1.714732	-2.364476
O	2.485704	2.011118	0.564557
H	3.146915	2.354473	1.172972
O	-0.866714	0.099419	-1.021706
H	-1.732588	-0.097183	-0.600578
O	-0.014742	2.334101	-2.222251
H	-0.552923	2.565842	-2.984973
H	-0.441124	1.544750	-1.814559
O	-0.280731	-1.953995	-2.683734
H	0.672385	-1.740475	-2.746035
H	-0.316721	-2.637600	-1.989089
O	0.932811	-0.170190	1.014713
H	0.283909	-0.066163	0.280341
H	1.517511	0.617202	0.960533
O	-3.090116	-0.619767	0.367722
H	-3.916132	-0.845206	-0.071879
H	-2.747952	-1.462779	0.762276
O	-0.176683	-3.590082	-0.396697
H	0.717865	-3.217209	-0.190919
H	-0.047798	-4.540543	-0.478580
O	-2.638774	0.940183	2.667664
H	-2.958088	0.466352	1.878749
H	-1.901768	0.381372	2.976433
O	-0.580036	-0.884224	3.109002
H	-0.040561	-1.055552	3.886426
H	0.040698	-0.577986	2.407045
O	-1.984435	-2.761138	1.535500
H	-1.337165	-3.087870	0.878001
H	-1.455040	-2.240826	2.167115
O	2.185464	-2.395771	0.056167
H	2.383916	-2.089763	-0.848403
H	1.805826	-1.595651	0.480334
O	0.545456	3.766863	0.109157
H	0.299238	3.406724	-0.763118
H	-1.981249	2.374589	1.984073
H	-0.214553	3.535561	0.684742
H	-1.829067	3.885579	2.269610

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	H45	0.962729
O1	H43	0.985226
H2	O10	0.993017
H3	O12	0.987835
O4	H8	0.990965
O4	H5	0.961864
O6	H9	0.975575
O6	H7	0.973720
O10	H11	0.961905
O12	H13	0.982720
O14	H15	0.961815
O14	H16	0.985439
O17	H19	0.975265
O17	H18	0.978725
O20	H21	0.985494
O20	H22	0.982240
O23	H25	0.991674
O23	H24	0.962483
O26	H28	0.962649
O26	H27	0.990755
O29	H30	0.974097
O29	H31	0.975082
O32	H34	0.985817
O32	H33	0.961652
O35	H37	0.974639
O35	H36	0.978784
O38	H40	0.981955
O38	H39	0.975331
O41	H42	0.975288
O41	H44	0.981026

Solvation input


CPCM Dielectric	-0.08929891Eh
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	-1144.34689320	Eh
Nuclear Repulsion	1463.35747344	Eh
Electronic Energy	-2607.70436664	Eh
One Electron Energy	-4497.54018509	Eh
Two Electron Energy	1889.83581845	Eh
Potential Energy	-2281.44116780	Eh
Kinetic Energy	1137.09427460	Eh
Virial Ratio	2.00637820

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68129	0.05820	0.73949
y	-0.67690	-0.06975	-0.74665
z	-0.02823	-0.06690	-0.09512
μ [Debye]			2.68203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3468932	Eh
Dispersion correction	-0.02056989	Eh
Final Single Point Energy	-1144.21869175	Eh
CPCM Dielectric	-0.08929891	Eh
Nuclear Repulsion	1463.35747344	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF14_orca
O	-1.706859	3.237924	1.587121
H	1.792444	2.713766	0.468302
H	-0.699137	-0.644892	-1.655916
O	2.401808	-1.271940	-2.516931
H	3.038921	-1.530363	-3.189664
O	2.618437	1.373069	-2.194586
H	2.745682	1.549733	-1.245480
H	2.501836	-0.292221	-2.406094
H	1.719904	1.713465	-2.364127
O	2.482490	2.006057	0.567779
H	3.140666	2.348927	1.179908
O	-0.864845	0.097549	-1.025537
H	-1.731347	-0.097921	-0.604913
O	-0.015169	2.331287	-2.223758
H	-0.554223	2.564680	-2.985466
H	-0.440874	1.540513	-1.817403
O	-0.277939	-1.956395	-2.685749
H	0.674962	-1.742802	-2.747969
H	-0.314008	-2.639335	-1.990170
O	0.932310	-0.175137	1.010615
H	0.283228	-0.070020	0.276399
H	1.517272	0.612358	0.957566
O	-3.087764	-0.615874	0.365910
H	-3.913700	-0.843547	-0.072681
H	-2.741399	-1.458969	0.757268
O	-0.178699	-3.588663	-0.396959
H	0.717162	-3.216979	-0.192514
H	-0.051991	-4.539559	-0.476683
O	-2.639085	0.941996	2.667632
H	-2.956841	0.469533	1.877297
H	-1.900708	0.384478	2.975570
O	-0.574304	-0.876417	3.110463
H	-0.032031	-1.044040	3.886958
H	0.044278	-0.573053	2.404910
O	-1.980715	-2.752026	1.536710
H	-1.334801	-3.080243	0.878491
H	-1.449659	-2.232253	2.167471
O	2.183764	-2.398680	0.050521
H	2.382314	-2.092037	-0.853961
H	1.804865	-1.598324	0.475310
O	0.537301	3.753460	0.114518
H	0.290083	3.393488	-0.757638
H	-1.989223	2.384246	1.988941
H	-0.224704	3.527979	0.689922
H	-1.823875	3.891530	2.281459

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	H45	0.960728
O1	H43	0.984863
H2	O10	0.993434
H3	O12	0.987955
O4	H8	0.991030
O4	H5	0.961907
O6	H9	0.975692
O6	H7	0.973757
O10	H11	0.962007
O12	H13	0.982832
O14	H15	0.961899
O14	H16	0.985735
O17	H19	0.975468
O17	H18	0.978526
O20	H21	0.985612
O20	H22	0.982417
O23	H25	0.991937
O23	H24	0.962480
O26	H28	0.962608
O26	H27	0.991218
O29	H30	0.974074
O29	H31	0.975117
O32	H34	0.986143
O32	H33	0.961822
O35	H37	0.974702
O35	H36	0.978869
O38	H40	0.982130
O38	H39	0.975469
O41	H42	0.975373
O41	H44	0.981113

Solvation input


CPCM Dielectric	-0.08929804Eh
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	-1144.34704606	Eh
Nuclear Repulsion	1463.74212320	Eh
Electronic Energy	-2608.08916926	Eh
One Electron Energy	-4498.28978549	Eh
Two Electron Energy	1890.20061623	Eh
Potential Energy	-2281.44336452	Eh
Kinetic Energy	1137.09631847	Eh
Virial Ratio	2.00637653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69388	0.05748	0.75137
y	-0.67778	-0.06674	-0.74452
z	-0.02531	-0.06839	-0.09370
μ [Debye]			2.69915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34704606	Eh
Dispersion correction	-0.02058282	Eh
Final Single Point Energy	-1144.21873858	Eh
CPCM Dielectric	-0.08929804	Eh
Nuclear Repulsion	1463.7421232	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF14_orca
O	-1.749023	3.275702	1.605401
H	1.769392	2.690176	0.484106
H	-0.693057	-0.653613	-1.670026
O	2.416205	-1.272629	-2.521759
H	3.059320	-1.527542	-3.190188
O	2.619738	1.370116	-2.187887
H	2.742783	1.543341	-1.237527
H	2.511210	-0.292459	-2.409559
H	1.721163	1.709642	-2.361024
O	2.469484	1.989963	0.579188
H	3.119250	2.331436	1.201554
O	-0.857881	0.089469	-1.039933
H	-1.725501	-0.101912	-0.619406
O	-0.016715	2.322275	-2.227557
H	-0.557385	2.560359	-2.986968
H	-0.440102	1.526689	-1.825993
O	-0.267176	-1.964994	-2.693872
H	0.685263	-1.752666	-2.755907
H	-0.306118	-2.646188	-1.996107
O	0.931535	-0.192377	0.996259
H	0.281597	-0.083369	0.262925
H	1.517469	0.595534	0.946392
O	-3.077825	-0.603339	0.356688
H	-3.904117	-0.836392	-0.078256
H	-2.731849	-1.442452	0.758955
O	-0.184546	-3.583733	-0.398847
H	0.716110	-3.216909	-0.200214
H	-0.066044	-4.536123	-0.472002
O	-2.640032	0.950067	2.665965
H	-2.953033	0.478654	1.872988
H	-1.894750	0.400035	2.971681
O	-0.556732	-0.848249	3.113737
H	-0.007739	-1.007733	3.887746
H	0.056902	-0.556518	2.397451
O	-1.966855	-2.723179	1.539142
H	-1.323351	-3.054237	0.880050
H	-1.434696	-2.204587	2.170053
O	2.180152	-2.408805	0.033011
H	2.381471	-2.099261	-0.870286
H	1.803057	-1.608458	0.460480
O	0.506989	3.710449	0.134155
H	0.262879	3.354232	-0.740893
H	-2.016486	2.414757	2.001355
H	-0.263879	3.501114	0.704825
H	-1.791074	3.907778	2.332688

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	H45	0.964487
O1	H43	0.984653
H2	O10	0.994720
H3	O12	0.988107
O4	H8	0.991135
O4	H5	0.961964
O6	H9	0.976059
O6	H7	0.973823
O10	H11	0.962361
O12	H13	0.982972
O14	H15	0.962140
O14	H16	0.986644
O17	H19	0.975919
O17	H18	0.977789
O20	H21	0.985942
O20	H22	0.983163
O23	H25	0.992788
O23	H24	0.962418
O26	H28	0.962518
O26	H27	0.992570
O29	H30	0.974173
O29	H31	0.975419
O32	H34	0.987279
O32	H33	0.962247
O35	H37	0.974772
O35	H36	0.978825
O38	H40	0.982591
O38	H39	0.975855
O41	H42	0.975802
O41	H44	0.981694

Solvation input


CPCM Dielectric	-0.08943081Eh
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	-1144.34748204	Eh
Nuclear Repulsion	1464.88558978	Eh
Electronic Energy	-2609.23307181	Eh
One Electron Energy	-4500.54077061	Eh
Two Electron Energy	1891.30769880	Eh
Potential Energy	-2281.42880964	Eh
Kinetic Energy	1137.08132760	Eh
Virial Ratio	2.00639018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75249	0.05608	0.80858
y	-0.68931	-0.05956	-0.74887
z	0.00958	-0.07488	-0.06530
μ [Debye]			2.80621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34748204	Eh
Dispersion correction	-0.0206206	Eh
Final Single Point Energy	-1144.2188275	Eh
CPCM Dielectric	-0.08943081	Eh
Nuclear Repulsion	1464.88558978	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF14_orca
O	-1.753974	3.284291	1.614506
H	1.760103	2.682079	0.491859
H	-0.692272	-0.658795	-1.674279
O	2.419270	-1.273478	-2.523563
H	3.064812	-1.527426	-3.189984
O	2.620101	1.369884	-2.185785
H	2.741900	1.541549	-1.235084
H	2.513020	-0.293378	-2.410040
H	1.721514	1.708841	-2.360004
O	2.465578	1.986246	0.581822
H	3.110891	2.327316	1.209132
O	-0.856277	0.085142	-1.044954
H	-1.723819	-0.103623	-0.623041
O	-0.017258	2.319727	-2.227098
H	-0.557766	2.560650	-2.985735
H	-0.439349	1.521174	-1.829625
O	-0.264580	-1.968737	-2.698668
H	0.687344	-1.754853	-2.759855
H	-0.305112	-2.648011	-1.999238
O	0.932757	-0.197874	0.991550
H	0.284143	-0.090188	0.256814
H	1.517993	0.591019	0.941971
O	-3.074571	-0.599216	0.354525
H	-3.900929	-0.833421	-0.079643
H	-2.730805	-1.436212	0.763470
O	-0.185599	-3.581719	-0.399577
H	0.717431	-3.218137	-0.204906
H	-0.071693	-4.534865	-0.470328
O	-2.640863	0.953819	2.666089
H	-2.950790	0.483006	1.871507
H	-1.891950	0.407793	2.970483
O	-0.553127	-0.837968	3.113910
H	-0.002825	-0.996558	3.887035
H	0.059687	-0.554191	2.393331
O	-1.962666	-2.716398	1.540759
H	-1.320869	-3.049334	0.881076
H	-1.430558	-2.197254	2.171056
O	2.182098	-2.412436	0.028787
H	2.383274	-2.102472	-0.874434
H	1.804695	-1.612672	0.457234
O	0.499328	3.701450	0.139005
H	0.254982	3.346037	-0.736266
H	-2.021620	2.421290	2.006445
H	-0.273996	3.500801	0.710005
H	-1.791598	3.911089	2.342280

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	H45	0.961221
O1	H43	0.984897
H2	O10	0.994973
H3	O12	0.988124
O4	H8	0.991097
O4	H5	0.961941
O6	H9	0.976065
O6	H7	0.973723
O10	H11	0.962432
O12	H13	0.982991
O14	H15	0.962145
O14	H16	0.986830
O17	H19	0.975837
O17	H18	0.977573
O20	H21	0.985968
O20	H22	0.983520
O23	H25	0.992962
O23	H24	0.962404
O26	H28	0.962532
O26	H27	0.992750
O29	H30	0.974207
O29	H31	0.975536
O32	H34	0.987575
O32	H33	0.962136
O35	H37	0.974640
O35	H36	0.978740
O38	H40	0.982661
O38	H39	0.975888
O41	H42	0.975768
O41	H44	0.982004

Solvation input


CPCM Dielectric	-0.08940618Eh
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	-1144.34755293	Eh
Nuclear Repulsion	1465.07451664	Eh
Electronic Energy	-2609.42206957	Eh
One Electron Energy	-4500.91649170	Eh
Two Electron Energy	1891.49442213	Eh
Potential Energy	-2281.44422487	Eh
Kinetic Energy	1137.09667194	Eh
Virial Ratio	2.00637666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74530	0.05406	0.79936
y	-0.69436	-0.06018	-0.75455
z	0.01550	-0.07416	-0.05866
μ [Debye]			2.79802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34755293	Eh
Dispersion correction	-0.02062567	Eh
Final Single Point Energy	-1144.21884724	Eh
CPCM Dielectric	-0.08940618	Eh
Nuclear Repulsion	1465.07451664	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF14_orca
O	-1.753974	3.284291	1.614506
H	1.760103	2.682079	0.491859
H	-0.692272	-0.658795	-1.674279
O	2.419270	-1.273478	-2.523563
H	3.064812	-1.527426	-3.189984
O	2.620101	1.369884	-2.185785
H	2.741900	1.541549	-1.235084
H	2.513020	-0.293378	-2.410040
H	1.721514	1.708841	-2.360004
O	2.465578	1.986246	0.581822
H	3.110891	2.327316	1.209132
O	-0.856277	0.085142	-1.044954
H	-1.723819	-0.103623	-0.623041
O	-0.017258	2.319727	-2.227098
H	-0.557766	2.560650	-2.985735
H	-0.439349	1.521174	-1.829625
O	-0.264580	-1.968737	-2.698668
H	0.687344	-1.754853	-2.759855
H	-0.305112	-2.648011	-1.999238
O	0.932757	-0.197874	0.991550
H	0.284143	-0.090188	0.256814
H	1.517993	0.591019	0.941971
O	-3.074571	-0.599216	0.354525
H	-3.900929	-0.833421	-0.079643
H	-2.730805	-1.436212	0.763470
O	-0.185599	-3.581719	-0.399577
H	0.717431	-3.218137	-0.204906
H	-0.071693	-4.534865	-0.470328
O	-2.640863	0.953819	2.666089
H	-2.950790	0.483006	1.871507
H	-1.891950	0.407793	2.970483
O	-0.553127	-0.837968	3.113910
H	-0.002825	-0.996558	3.887035
H	0.059687	-0.554191	2.393331
O	-1.962666	-2.716398	1.540759
H	-1.320869	-3.049334	0.881076
H	-1.430558	-2.197254	2.171056
O	2.182098	-2.412436	0.028787
H	2.383274	-2.102472	-0.874434
H	1.804695	-1.612672	0.457234
O	0.499328	3.701450	0.139005
H	0.254982	3.346037	-0.736266
H	-2.021620	2.421290	2.006445
H	-0.273996	3.500801	0.710005
H	-1.791598	3.911089	2.342280

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	H45	0.961221
O1	H43	0.984897
H2	O10	0.994973
H3	O12	0.988124
O4	H8	0.991097
O4	H5	0.961941
O6	H9	0.976065
O6	H7	0.973723
O10	H11	0.962432
O12	H13	0.982991
O14	H15	0.962145
O14	H16	0.986830
O17	H19	0.975837
O17	H18	0.977573
O20	H21	0.985968
O20	H22	0.983520
O23	H25	0.992962
O23	H24	0.962404
O26	H28	0.962532
O26	H27	0.992750
O29	H30	0.974207
O29	H31	0.975536
O32	H34	0.987575
O32	H33	0.962136
O35	H37	0.974640
O35	H36	0.978740
O38	H40	0.982661
O38	H39	0.975888
O41	H42	0.975768
O41	H44	0.982004

Solvation input


CPCM Dielectric	-0.08940628Eh
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	-1144.34749700	Eh
Nuclear Repulsion	1465.07451664	Eh
Electronic Energy	-2609.42201364	Eh
One Electron Energy	-4500.91355456	Eh
Two Electron Energy	1891.49154092	Eh
Potential Energy	-2281.44056833	Eh
Kinetic Energy	1137.09307133	Eh
Virial Ratio	2.00637980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74530	0.05384	0.79915
y	-0.69436	-0.06000	-0.75436
z	0.01550	-0.07429	-0.05879
μ [Debye]			2.79731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.347497	Eh
Dispersion correction	-0.02062567	Eh
Final Single Point Energy	-1144.21879132	Eh
CPCM Dielectric	-0.08940628	Eh
Nuclear Repulsion	1465.07451664	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496731
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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 )

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