/15H2O/15-agua/water CONF157

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF157_orca
O	-0.336053	-4.401021	1.898565
H	-0.954735	3.314798	-0.057206
H	1.319915	3.174007	0.445071
O	3.504076	0.615045	-0.530839
H	4.427453	0.713368	-0.782543
O	1.888813	1.943752	-2.250618
H	1.601788	2.672254	-1.673092
H	2.988228	1.107341	-1.213763
H	1.179501	1.277016	-2.130530
O	-1.911255	3.124090	0.020960
H	-2.126081	2.592599	-0.763564
O	0.809417	3.662636	-0.246739
H	1.052212	4.588356	-0.146580
O	-2.510841	1.090121	-1.903108
H	-2.914970	1.028834	-2.774380
H	-3.045823	0.508535	-1.310554
O	-1.804600	-2.610222	0.271248
H	-1.177612	-2.646470	-0.482279
H	-1.441688	-1.914216	0.833001
O	-2.274211	1.083061	1.728161
H	-2.148965	1.895750	1.176226
H	-2.541005	1.392844	2.599354
O	-3.774592	-0.430167	-0.069641
H	-3.380791	0.078243	0.666382
H	-3.252240	-1.247277	-0.085058
O	2.750151	-2.114191	-0.330747
H	2.960410	-1.169502	-0.450238
H	1.964603	-2.281283	-0.875937
O	-0.008362	0.113995	-1.556223
H	-0.918209	0.445919	-1.733419
H	0.101005	0.160574	-0.578415
O	1.363337	-2.102747	2.052721
H	0.791795	-2.891324	2.024959
H	1.919783	-2.167747	1.247045
O	0.259955	0.192049	1.177978
H	0.542372	-0.675510	1.555312
H	-0.634467	0.402989	1.513481
O	0.188394	-2.532921	-1.633514
H	0.099067	-1.553564	-1.735703
H	0.069824	-2.900075	-2.515327
O	2.153961	2.121354	1.506685
H	2.804952	1.724108	0.903263
H	-0.947508	-3.914324	1.317495
H	1.448576	1.439563	1.531146
H	-0.788825	-4.426998	2.747375

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	H43	0.973855
O1	H45	0.962370
H2	O10	0.978473
H3	O12	0.988922
O4	H5	0.962106
O4	H8	0.987340
O6	H7	0.972952
O6	H9	0.980858
O10	H11	0.971654
O12	H13	0.962257
O14	H15	0.962388
O14	H16	0.987709
O17	H19	0.965244
O17	H18	0.980934
O20	H21	0.990344
O20	H22	0.962352
O23	H25	0.969927
O23	H24	0.977389
O26	H28	0.970689
O26	H27	0.975153
O29	H30	0.984578
O29	H31	0.985007
O32	H33	0.974312
O32	H34	0.981311
O35	H36	0.987319
O35	H37	0.978289
O38	H39	0.988717
O38	H40	0.962525
O41	H42	0.972477
O41	H44	0.981328

Solvation input


CPCM Dielectric	-0.10702944Eh
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	-1144.34366350	Eh
Nuclear Repulsion	1465.10601436	Eh
Electronic Energy	-2609.44967787	Eh
One Electron Energy	-4499.26315302	Eh
Two Electron Energy	1889.81347515	Eh
Potential Energy	-2281.40761721	Eh
Kinetic Energy	1137.06395371	Eh
Virial Ratio	2.00640220

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32996	-0.49854	-1.82850
y	1.01477	0.07838	1.09314
z	-0.84755	-0.19417	-1.04172
μ [Debye]			6.02764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3436635	Eh
Dispersion correction	-0.0210768	Eh
Final Single Point Energy	-1144.21809499	Eh
CPCM Dielectric	-0.10702944	Eh
Nuclear Repulsion	1465.10601436	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF157_orca
O	-0.337041	-4.398296	1.902542
H	-0.954760	3.316045	-0.056464
H	1.319250	3.172015	0.444723
O	3.502719	0.613861	-0.530909
H	4.425763	0.713094	-0.783385
O	1.889287	1.943488	-2.250827
H	1.601131	2.671957	-1.673600
H	2.986584	1.105835	-1.213779
H	1.179059	1.277515	-2.130147
O	-1.910961	3.124043	0.021578
H	-2.125606	2.593823	-0.763762
O	0.809330	3.661801	-0.246840
H	1.052656	4.587154	-0.144677
O	-2.511571	1.092192	-1.903665
H	-2.914665	1.031268	-2.775386
H	-3.044166	0.507429	-1.311824
O	-1.803201	-2.610894	0.270172
H	-1.172950	-2.650018	-0.480928
H	-1.437699	-1.916784	0.831113
O	-2.274382	1.082892	1.728738
H	-2.149144	1.895033	1.175809
H	-2.540408	1.392973	2.600013
O	-3.773890	-0.430153	-0.071187
H	-3.379860	0.075772	0.666176
H	-3.252702	-1.247945	-0.087935
O	2.751271	-2.115712	-0.331206
H	2.961824	-1.171116	-0.452186
H	1.965280	-2.280757	-0.876236
O	-0.009080	0.115241	-1.556277
H	-0.918390	0.448080	-1.734034
H	0.099033	0.160363	-0.578149
O	1.363862	-2.103668	2.052065
H	0.792861	-2.892954	2.025780
H	1.919643	-2.168273	1.245790
O	0.259232	0.191735	1.177505
H	0.541479	-0.675229	1.556368
H	-0.634621	0.402448	1.515311
O	0.189113	-2.530193	-1.635479
H	0.096474	-1.551048	-1.737557
H	0.068989	-2.898087	-2.516640
O	2.152001	2.120210	1.507351
H	2.803756	1.723086	0.904606
H	-0.948552	-3.912344	1.320322
H	1.447424	1.437287	1.531371
H	-0.787620	-4.419524	2.752206

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	H43	0.974205
O1	H45	0.961978
H2	O10	0.978405
H3	O12	0.989024
O4	H5	0.962082
O4	H8	0.987292
O6	H7	0.973084
O6	H9	0.981075
O10	H11	0.971578
O12	H13	0.962249
O14	H15	0.962338
O14	H16	0.987867
O17	H19	0.964383
O17	H18	0.981274
O20	H21	0.990448
O20	H22	0.962310
O23	H25	0.969898
O23	H24	0.977202
O26	H28	0.970608
O26	H27	0.975310
O29	H30	0.984492
O29	H31	0.985119
O32	H33	0.974528
O32	H34	0.981400
O35	H36	0.987333
O35	H37	0.978512
O38	H39	0.988801
O38	H40	0.962403
O41	H42	0.972519
O41	H44	0.981524

Solvation input


CPCM Dielectric	-0.10697891Eh
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	-1144.34365755	Eh
Nuclear Repulsion	1465.17273250	Eh
Electronic Energy	-2609.51639006	Eh
One Electron Energy	-4499.39396902	Eh
Two Electron Energy	1889.87757896	Eh
Potential Energy	-2281.40800223	Eh
Kinetic Energy	1137.06434468	Eh
Virial Ratio	2.00640185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32621	-0.49987	-1.82609
y	1.01049	0.07860	1.08909
z	-0.84420	-0.19419	-1.03839
μ [Debye]			6.01443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34365755	Eh
Dispersion correction	-0.02107774	Eh
Final Single Point Energy	-1144.21807115	Eh
CPCM Dielectric	-0.10697891	Eh
Nuclear Repulsion	1465.1727325	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF157_orca
O	-0.335710	-4.388333	1.917404
H	-0.953972	3.316004	-0.054397
H	1.318576	3.167825	0.446542
O	3.497986	0.609897	-0.532737
H	4.420802	0.709967	-0.785647
O	1.888950	1.943064	-2.252476
H	1.599862	2.670029	-1.673336
H	2.983072	1.104483	-1.214600
H	1.177183	1.278388	-2.129856
O	-1.910294	3.124905	0.022880
H	-2.125411	2.595227	-0.762555
O	0.809145	3.658029	-0.245449
H	1.053821	4.582913	-0.142098
O	-2.512160	1.095319	-1.905915
H	-2.913855	1.036276	-2.778279
H	-3.047485	0.514404	-1.312234
O	-1.794976	-2.619218	0.270226
H	-1.168318	-2.647173	-0.485239
H	-1.432712	-1.920126	0.824803
O	-2.274701	1.082409	1.729127
H	-2.148143	1.894487	1.176067
H	-2.540004	1.391292	2.600974
O	-3.770574	-0.433835	-0.076349
H	-3.379187	0.073611	0.660927
H	-3.246203	-1.249407	-0.092130
O	2.753323	-2.119465	-0.333494
H	2.959968	-1.173712	-0.454888
H	1.967049	-2.281810	-0.878810
O	-0.010489	0.118039	-1.555694
H	-0.920231	0.449259	-1.733110
H	0.097072	0.161380	-0.577155
O	1.366606	-2.105075	2.051118
H	0.794023	-2.893890	2.027919
H	1.920968	-2.170520	1.243725
O	0.258293	0.191583	1.177398
H	0.539103	-0.675962	1.555948
H	-0.636133	0.398936	1.517228
O	0.187937	-2.524348	-1.640374
H	0.101510	-1.544306	-1.742351
H	0.067521	-2.891992	-2.521364
O	2.148255	2.116549	1.510156
H	2.798847	1.718758	0.906566
H	-0.947005	-3.906753	1.330288
H	1.442474	1.434058	1.532388
H	-0.788033	-4.407506	2.765419

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	H43	0.974836
O1	H45	0.961298
H2	O10	0.978285
H3	O12	0.989278
O4	H5	0.962064
O4	H8	0.987263
O6	H7	0.973372
O6	H9	0.981551
O10	H11	0.971464
O12	H13	0.962267
O14	H15	0.962218
O14	H16	0.988176
O17	H19	0.963079
O17	H18	0.981941
O20	H21	0.990638
O20	H22	0.962243
O23	H25	0.969728
O23	H24	0.976863
O26	H28	0.970542
O26	H27	0.975647
O29	H31	0.985386
O29	H30	0.984283
O32	H33	0.974997
O32	H34	0.981572
O35	H36	0.987314
O35	H37	0.979019
O38	H39	0.989116
O38	H40	0.962188
O41	H42	0.972537
O41	H44	0.982046

Solvation input


CPCM Dielectric	-0.10717004Eh
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	-1144.34376255	Eh
Nuclear Repulsion	1465.40851197	Eh
Electronic Energy	-2609.75227452	Eh
One Electron Energy	-4499.84184120	Eh
Two Electron Energy	1890.08956668	Eh
Potential Energy	-2281.40984343	Eh
Kinetic Energy	1137.06608088	Eh
Virial Ratio	2.00640040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33846	-0.50745	-1.84591
y	1.02805	0.08051	1.10856
z	-0.84976	-0.19761	-1.04737
μ [Debye]			6.08614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34376255	Eh
Dispersion correction	-0.02108572	Eh
Final Single Point Energy	-1144.21810786	Eh
CPCM Dielectric	-0.10717004	Eh
Nuclear Repulsion	1465.40851197	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF157_orca
O	-0.336233	-4.386452	1.919600
H	-0.953755	3.315179	-0.053976
H	1.317883	3.167124	0.447647
O	3.497162	0.609533	-0.532869
H	4.420048	0.708983	-0.785896
O	1.888362	1.943270	-2.252582
H	1.599713	2.669932	-1.672903
H	2.982234	1.103567	-1.215261
H	1.176981	1.278212	-2.130398
O	-1.910304	3.124926	0.023737
H	-2.126140	2.595553	-0.761747
O	0.809073	3.657221	-0.244879
H	1.053959	4.582109	-0.141910
O	-2.512567	1.096717	-1.905993
H	-2.913652	1.037931	-2.778678
H	-3.045631	0.511947	-1.314352
O	-1.793739	-2.619016	0.268780
H	-1.165374	-2.651362	-0.485030
H	-1.431088	-1.919015	0.823393
O	-2.274236	1.081992	1.729209
H	-2.148295	1.894439	1.176738
H	-2.540321	1.390379	2.601007
O	-3.769664	-0.433528	-0.077283
H	-3.378319	0.073014	0.660707
H	-3.246599	-1.249924	-0.093023
O	2.752685	-2.119543	-0.333892
H	2.959895	-1.173867	-0.454700
H	1.966946	-2.281995	-0.880058
O	-0.010692	0.118770	-1.555826
H	-0.919986	0.451536	-1.733271
H	0.097458	0.162422	-0.577414
O	1.366849	-2.105133	2.051465
H	0.794358	-2.894022	2.028186
H	1.921330	-2.170565	1.244299
O	0.258372	0.191000	1.177075
H	0.539393	-0.676585	1.555273
H	-0.636070	0.398665	1.516390
O	0.188459	-2.523649	-1.641513
H	0.097884	-1.543754	-1.741758
H	0.067383	-2.890527	-2.522840
O	2.147715	2.115723	1.510472
H	2.798505	1.718275	0.906961
H	-0.947126	-3.904093	1.332905
H	1.441978	1.433172	1.532498
H	-0.788072	-4.404895	2.768311

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	H43	0.974716
O1	H45	0.961670
H2	O10	0.978377
H3	O12	0.989280
O4	H5	0.962097
O4	H8	0.987360
O6	H7	0.973336
O6	H9	0.981475
O10	H11	0.971497
O12	H13	0.962284
O14	H15	0.962239
O14	H16	0.988004
O17	H19	0.963905
O17	H18	0.981895
O20	H21	0.990533
O20	H22	0.962255
O23	H25	0.969715
O23	H24	0.976916
O26	H28	0.970605
O26	H27	0.975620
O29	H31	0.985339
O29	H30	0.984396
O32	H33	0.975004
O32	H34	0.981452
O35	H36	0.987274
O35	H37	0.978921
O38	H39	0.989165
O38	H40	0.962287
O41	H42	0.972480
O41	H44	0.982052

Solvation input


CPCM Dielectric	-0.10714563Eh
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	-1144.34378801	Eh
Nuclear Repulsion	1465.51767919	Eh
Electronic Energy	-2609.86146721	Eh
One Electron Energy	-4500.06450348	Eh
Two Electron Energy	1890.20303628	Eh
Potential Energy	-2281.40923149	Eh
Kinetic Energy	1137.06544348	Eh
Virial Ratio	2.00640099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33757	-0.50830	-1.84587
y	1.02228	0.08038	1.10266
z	-0.84893	-0.19743	-1.04636
μ [Debye]			6.07803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34378801	Eh
Dispersion correction	-0.02108863	Eh
Final Single Point Energy	-1144.21809838	Eh
CPCM Dielectric	-0.10714563	Eh
Nuclear Repulsion	1465.51767919	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF157_orca
O	-0.336717	-4.380741	1.928954
H	-0.954672	3.316586	-0.051634
H	1.316586	3.163240	0.447817
O	3.495287	0.607186	-0.533238
H	4.418195	0.707446	-0.786094
O	1.886952	1.943949	-2.251694
H	1.598961	2.671702	-1.673187
H	2.979558	1.102379	-1.214467
H	1.175278	1.279138	-2.131251
O	-1.910814	3.122968	0.026133
H	-2.125160	2.595911	-0.761379
O	0.808381	3.655826	-0.243438
H	1.053907	4.580299	-0.138102
O	-2.512440	1.099158	-1.907526
H	-2.913474	1.040767	-2.780288
H	-3.044877	0.512407	-1.317824
O	-1.788624	-2.619916	0.267783
H	-1.161647	-2.655688	-0.487032
H	-1.426476	-1.917364	0.822271
O	-2.274184	1.079362	1.729781
H	-2.148021	1.891772	1.177689
H	-2.539652	1.388588	2.601478
O	-3.767152	-0.433875	-0.080046
H	-3.376442	0.069269	0.660774
H	-3.244396	-1.250376	-0.099636
O	2.750815	-2.120675	-0.336756
H	2.961305	-1.175658	-0.456752
H	1.963473	-2.281957	-0.881211
O	-0.011014	0.120916	-1.556630
H	-0.920229	0.454025	-1.734981
H	0.096316	0.163019	-0.578214
O	1.368967	-2.104722	2.051864
H	0.796555	-2.893953	2.033066
H	1.919857	-2.172281	1.242830
O	0.257354	0.188237	1.175431
H	0.541447	-0.677392	1.555699
H	-0.635681	0.398376	1.516256
O	0.187423	-2.521600	-1.644691
H	0.098005	-1.541382	-1.743735
H	0.064654	-2.887689	-2.526337
O	2.145375	2.112690	1.510814
H	2.798183	1.716258	0.908967
H	-0.944757	-3.903717	1.334973
H	1.440821	1.428908	1.532461
H	-0.790467	-4.387729	2.777801

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	H43	0.974719
O1	H45	0.962538
H2	O10	0.978644
H3	O12	0.989316
O4	H5	0.962158
O4	H8	0.987555
O6	H7	0.973259
O6	H9	0.981305
O10	H11	0.971550
O12	H13	0.962304
O14	H15	0.962264
O14	H16	0.987681
O17	H19	0.965499
O17	H18	0.981899
O20	H21	0.990319
O20	H22	0.962263
O23	H25	0.969707
O23	H24	0.977048
O26	H28	0.970747
O26	H27	0.975583
O29	H31	0.985185
O29	H30	0.984603
O32	H33	0.975138
O32	H34	0.981112
O35	H36	0.987232
O35	H37	0.978689
O38	H39	0.989259
O38	H40	0.962493
O41	H42	0.972387
O41	H44	0.982050

Solvation input


CPCM Dielectric	-0.10695741Eh
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	-1144.34390012	Eh
Nuclear Repulsion	1465.82367812	Eh
Electronic Energy	-2610.16757825	Eh
One Electron Energy	-4500.69282452	Eh
Two Electron Energy	1890.52524628	Eh
Potential Energy	-2281.40571513	Eh
Kinetic Energy	1137.06181501	Eh
Virial Ratio	2.00640430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33350	-0.51118	-1.84468
y	1.02994	0.08149	1.11143
z	-0.85194	-0.19739	-1.04933
μ [Debye]			6.08929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34390012	Eh
Dispersion correction	-0.02109537	Eh
Final Single Point Energy	-1144.21813539	Eh
CPCM Dielectric	-0.10695741	Eh
Nuclear Repulsion	1465.82367812	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF157_orca
O	-0.337052	-4.377217	1.933494
H	-0.953968	3.314558	-0.050588
H	1.316056	3.162029	0.449056
O	3.494273	0.606041	-0.533878
H	4.417116	0.706194	-0.786902
O	1.886597	1.944287	-2.251709
H	1.599115	2.671594	-1.672373
H	2.978554	1.101491	-1.214904
H	1.174997	1.279335	-2.130882
O	-1.910526	3.123253	0.027322
H	-2.126154	2.596474	-0.760017
O	0.808377	3.655101	-0.242344
H	1.054022	4.579444	-0.136332
O	-2.512377	1.100856	-1.908392
H	-2.913193	1.042488	-2.781259
H	-3.044307	0.513298	-1.318901
O	-1.785897	-2.620974	0.266431
H	-1.158220	-2.655845	-0.487966
H	-1.425498	-1.917737	0.820341
O	-2.274088	1.078355	1.729770
H	-2.148630	1.891034	1.177767
H	-2.539419	1.387225	2.601641
O	-3.766004	-0.434847	-0.082056
H	-3.375685	0.069109	0.658338
H	-3.242993	-1.251107	-0.100818
O	2.750231	-2.121362	-0.337961
H	2.959951	-1.176065	-0.457499
H	1.963166	-2.282909	-0.882658
O	-0.011574	0.121534	-1.557051
H	-0.920371	0.455653	-1.735475
H	0.095665	0.162969	-0.578529
O	1.370022	-2.104506	2.052265
H	0.797379	-2.893717	2.033808
H	1.920936	-2.172221	1.243245
O	0.256983	0.187187	1.175231
H	0.541395	-0.678678	1.554783
H	-0.636214	0.396785	1.516110
O	0.188284	-2.520490	-1.646962
H	0.095393	-1.540474	-1.745129
H	0.064194	-2.886425	-2.528423
O	2.144511	2.111132	1.511604
H	2.796907	1.714946	0.909186
H	-0.945374	-3.899778	1.340116
H	1.439278	1.427901	1.532281
H	-0.789100	-4.382239	2.782985

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	H43	0.974731
O1	H45	0.962293
H2	O10	0.978607
H3	O12	0.989390
O4	H5	0.962128
O4	H8	0.987539
O6	H7	0.973269
O6	H9	0.981394
O10	H11	0.971542
O12	H13	0.962284
O14	H15	0.962267
O14	H16	0.987762
O17	H19	0.965011
O17	H18	0.981992
O20	H21	0.990401
O20	H22	0.962268
O23	H25	0.969625
O23	H24	0.976987
O26	H28	0.970703
O26	H27	0.975632
O29	H30	0.984572
O29	H31	0.985252
O32	H33	0.975251
O32	H34	0.981124
O35	H36	0.987255
O35	H37	0.978739
O38	H39	0.989291
O38	H40	0.962435
O41	H42	0.972364
O41	H44	0.982133

Solvation input


CPCM Dielectric	-0.10706039Eh
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	-1144.34394228	Eh
Nuclear Repulsion	1465.92740232	Eh
Electronic Energy	-2610.27134460	Eh
One Electron Energy	-4500.89033619	Eh
Two Electron Energy	1890.61899158	Eh
Potential Energy	-2281.40763239	Eh
Kinetic Energy	1137.06369011	Eh
Virial Ratio	2.00640268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33887	-0.51269	-1.85156
y	1.03099	0.08135	1.11234
z	-0.84945	-0.19815	-1.04760
μ [Debye]			6.10192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34394228	Eh
Dispersion correction	-0.02109915	Eh
Final Single Point Energy	-1144.21815194	Eh
CPCM Dielectric	-0.10706039	Eh
Nuclear Repulsion	1465.92740232	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF157_orca
O	-0.337052	-4.377217	1.933494
H	-0.953968	3.314558	-0.050588
H	1.316056	3.162029	0.449056
O	3.494273	0.606041	-0.533878
H	4.417116	0.706194	-0.786902
O	1.886597	1.944287	-2.251709
H	1.599115	2.671594	-1.672373
H	2.978554	1.101491	-1.214904
H	1.174997	1.279335	-2.130882
O	-1.910526	3.123253	0.027322
H	-2.126154	2.596474	-0.760017
O	0.808377	3.655101	-0.242344
H	1.054022	4.579444	-0.136332
O	-2.512377	1.100856	-1.908392
H	-2.913193	1.042488	-2.781259
H	-3.044307	0.513298	-1.318901
O	-1.785897	-2.620974	0.266431
H	-1.158220	-2.655845	-0.487966
H	-1.425498	-1.917737	0.820341
O	-2.274088	1.078355	1.729770
H	-2.148630	1.891034	1.177767
H	-2.539419	1.387225	2.601641
O	-3.766004	-0.434847	-0.082056
H	-3.375685	0.069109	0.658338
H	-3.242993	-1.251107	-0.100818
O	2.750231	-2.121362	-0.337961
H	2.959951	-1.176065	-0.457499
H	1.963166	-2.282909	-0.882658
O	-0.011574	0.121534	-1.557051
H	-0.920371	0.455653	-1.735475
H	0.095665	0.162969	-0.578529
O	1.370022	-2.104506	2.052265
H	0.797379	-2.893717	2.033808
H	1.920936	-2.172221	1.243245
O	0.256983	0.187187	1.175231
H	0.541395	-0.678678	1.554783
H	-0.636214	0.396785	1.516110
O	0.188284	-2.520490	-1.646962
H	0.095393	-1.540474	-1.745129
H	0.064194	-2.886425	-2.528423
O	2.144511	2.111132	1.511604
H	2.796907	1.714946	0.909186
H	-0.945374	-3.899778	1.340116
H	1.439278	1.427901	1.532281
H	-0.789100	-4.382239	2.782985

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	H43	0.974731
O1	H45	0.962293
H2	O10	0.978607
H3	O12	0.989390
O4	H5	0.962128
O4	H8	0.987539
O6	H7	0.973269
O6	H9	0.981394
O10	H11	0.971542
O12	H13	0.962284
O14	H15	0.962267
O14	H16	0.987762
O17	H19	0.965011
O17	H18	0.981992
O20	H21	0.990401
O20	H22	0.962268
O23	H25	0.969625
O23	H24	0.976987
O26	H28	0.970703
O26	H27	0.975632
O29	H30	0.984572
O29	H31	0.985252
O32	H33	0.975251
O32	H34	0.981124
O35	H36	0.987255
O35	H37	0.978739
O38	H39	0.989291
O38	H40	0.962435
O41	H42	0.972364
O41	H44	0.982133

Solvation input


CPCM Dielectric	-0.10704886Eh
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	-1144.34391862	Eh
Nuclear Repulsion	1465.92740232	Eh
Electronic Energy	-2610.27132094	Eh
One Electron Energy	-4500.89019418	Eh
Two Electron Energy	1890.61887324	Eh
Potential Energy	-2281.40705110	Eh
Kinetic Energy	1137.06313248	Eh
Virial Ratio	2.00640315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33887	-0.51304	-1.85191
y	1.03099	0.08112	1.11211
z	-0.84945	-0.19842	-1.04786
μ [Debye]			6.10264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34391862	Eh
Dispersion correction	-0.02109915	Eh
Final Single Point Energy	-1144.21812828	Eh
CPCM Dielectric	-0.10704886	Eh
Nuclear Repulsion	1465.92740232	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF157_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496737
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