/15H2O/14H2O/water CONF412

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.454394	-2.053211	0.173258
H	-2.854788	0.319222	0.502277
H	0.526801	-0.782709	0.639510
O	2.041319	-1.247519	-2.605707
H	1.960406	-0.316531	-2.343913
O	-1.937561	-0.003947	3.694435
H	-1.483751	0.693614	3.177300
H	1.107662	-1.547648	-2.655143
H	-2.740263	0.419650	4.014415
O	-2.713793	1.218458	0.163788
H	-2.245695	1.095743	-0.687215
O	1.066534	0.014400	0.878667
H	1.887842	-0.319725	1.252539
O	1.238404	-4.110754	0.596096
H	1.963337	-3.551173	0.230299
H	1.038970	-4.733487	-0.109737
O	-2.722634	-1.374092	1.486400
H	-2.472388	-0.954393	2.342412
H	-3.481485	-1.934149	1.676019
O	3.101223	-2.432964	-0.417437
H	3.858362	-2.923543	-0.750460
H	2.704038	-2.008009	-1.214854
O	-0.738385	1.794229	1.938905
H	-0.034571	1.183357	1.635476
H	-1.459747	1.669384	1.275214
O	-0.643876	-1.894527	-2.559115
H	-0.641256	-2.056292	-1.593248
H	-0.959369	-0.975675	-2.618848
O	0.349472	4.228033	1.320246
H	-0.400716	4.791314	1.107136
H	-0.050971	3.363040	1.559455
O	1.220809	1.289838	-1.524773
H	1.228385	0.874558	-0.636145
H	1.413926	2.246077	-1.373454
O	1.661503	3.896107	-1.026513
H	1.189417	4.021132	-0.170199
H	2.594424	3.958627	-0.799803
O	-1.320658	0.839077	-2.200666
H	-1.569450	1.426839	-2.920784
H	-1.280556	-1.983061	0.696579
H	-0.382997	1.070948	-1.977730
H	0.029133	-2.869079	0.436541

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	H40	0.980474
O1	H42	0.984254
H2	O10	0.971123
H3	O12	0.991913
O4	H8	0.981956
O4	H5	0.970475
O6	H9	0.962368
O6	H7	0.979777
O10	H11	0.978969
O12	H13	0.962272
O14	H16	0.962170
O14	H15	0.986137
O17	H18	0.985661
O17	H19	0.962016
O20	H22	0.987024
O20	H21	0.961682
O23	H24	0.980096
O23	H25	0.988147
O26	H27	0.979323
O26	H28	0.973341
O29	H30	0.962020
O29	H31	0.982745
O32	H34	0.987211
O32	H33	0.980905
O35	H37	0.962106
O35	H36	0.985784
O38	H39	0.962253
O38	H41	0.991299

Solvation input


CPCM Dielectric	-0.09496754Eh
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	-1068.04635691	Eh
Nuclear Repulsion	1271.37647041	Eh
Electronic Energy	-2339.42282732	Eh
One Electron Energy	-4008.63838951	Eh
Two Electron Energy	1669.21556219	Eh
Potential Energy	-2129.35380837	Eh
Kinetic Energy	1061.30745146	Eh
Virial Ratio	2.00634963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70853	-0.16132	-0.86985
y	-0.12338	0.06931	-0.05406
z	0.71456	0.48283	1.19738
μ [Debye]			3.76434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04635691	Eh
Dispersion correction	-0.01820762	Eh
Final Single Point Energy	-1067.93309461	Eh
CPCM Dielectric	-0.09496754	Eh
Nuclear Repulsion	1271.37647041	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.453235	-2.052112	0.174541
H	-2.856279	0.318627	0.501196
H	0.526057	-0.781729	0.642280
O	2.040280	-1.247975	-2.606903
H	1.959589	-0.316917	-2.345222
O	-1.937954	-0.003634	3.694728
H	-1.483081	0.693343	3.177706
H	1.106810	-1.550233	-2.648572
H	-2.741168	0.420371	4.012847
O	-2.714412	1.217975	0.163296
H	-2.244734	1.095504	-0.686874
O	1.067163	0.015355	0.878573
H	1.886268	-0.318899	1.257714
O	1.239762	-4.110340	0.595755
H	1.964599	-3.551023	0.229210
H	1.036732	-4.730918	-0.110958
O	-2.722158	-1.374038	1.486528
H	-2.474768	-0.952765	2.342604
H	-3.479202	-1.936824	1.675379
O	3.103740	-2.432870	-0.418718
H	3.855418	-2.928442	-0.756917
H	2.703276	-2.006174	-1.213704
O	-0.739399	1.794188	1.938635
H	-0.033520	1.185074	1.636397
H	-1.459078	1.667782	1.273474
O	-0.646468	-1.894704	-2.558822
H	-0.637804	-2.054892	-1.592676
H	-0.959106	-0.974859	-2.618084
O	0.349376	4.227575	1.318966
H	-0.401912	4.789743	1.106857
H	-0.049404	3.362432	1.560630
O	1.221789	1.288994	-1.524993
H	1.231718	0.873735	-0.636402
H	1.413808	2.245538	-1.374099
O	1.662606	3.894643	-1.027144
H	1.185653	4.024148	-0.174039
H	2.594243	3.960667	-0.796254
O	-1.320256	0.839512	-2.200330
H	-1.567398	1.427106	-2.921158
H	-1.280437	-1.982922	0.696352
H	-0.382913	1.070999	-1.975763
H	0.028421	-2.869913	0.435202

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	H40	0.980478
O1	H42	0.984243
H2	O10	0.971149
H3	O12	0.991954
O4	H8	0.982070
O4	H5	0.970493
O6	H9	0.962358
O6	H7	0.979795
O10	H11	0.978972
O12	H13	0.962500
O14	H16	0.962175
O14	H15	0.986194
O17	H18	0.985667
O17	H19	0.962033
O20	H22	0.987139
O20	H21	0.961764
O23	H24	0.980119
O23	H25	0.988107
O26	H27	0.979374
O26	H28	0.973329
O29	H30	0.962007
O29	H31	0.982802
O32	H34	0.987227
O32	H33	0.980884
O35	H37	0.962090
O35	H36	0.985923
O38	H39	0.962257
O38	H41	0.991276

Solvation input


CPCM Dielectric	-0.09513228Eh
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	-1068.04629322	Eh
Nuclear Repulsion	1271.35973102	Eh
Electronic Energy	-2339.40602425	Eh
One Electron Energy	-4008.59206954	Eh
Two Electron Energy	1669.18604529	Eh
Potential Energy	-2129.35099595	Eh
Kinetic Energy	1061.30470272	Eh
Virial Ratio	2.00635217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71573	-0.16160	-0.87733
y	-0.12201	0.07067	-0.05134
z	0.72324	0.48365	1.20689
μ [Debye]			3.79480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04629322	Eh
Dispersion correction	-0.01820929	Eh
Final Single Point Energy	-1067.9330363	Eh
CPCM Dielectric	-0.09513228	Eh
Nuclear Repulsion	1271.35973102	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.453104	-2.051929	0.175104
H	-2.856189	0.318505	0.500901
H	0.527189	-0.781754	0.641177
O	2.040198	-1.247583	-2.605929
H	1.959754	-0.316470	-2.344405
O	-1.938483	-0.003291	3.694588
H	-1.483984	0.693848	3.177460
H	1.106524	-1.548129	-2.652482
H	-2.741824	0.420430	4.012758
O	-2.714022	1.217822	0.163074
H	-2.244545	1.095253	-0.687190
O	1.067171	0.015610	0.879228
H	1.885973	-0.318280	1.259367
O	1.239388	-4.110762	0.594959
H	1.964317	-3.551135	0.229126
H	1.036575	-4.730831	-0.112228
O	-2.722328	-1.373844	1.486385
H	-2.473260	-0.953957	2.342674
H	-3.478947	-1.937032	1.675690
O	3.103486	-2.433762	-0.419366
H	3.855614	-2.929176	-0.756775
H	2.703511	-2.008067	-1.215020
O	-0.739293	1.794239	1.938767
H	-0.034108	1.184443	1.636367
H	-1.459871	1.667680	1.274561
O	-0.645624	-1.894602	-2.557473
H	-0.640490	-2.054835	-1.591373
H	-0.960268	-0.975479	-2.617795
O	0.348769	4.227650	1.319209
H	-0.401653	4.790456	1.105759
H	-0.051246	3.362712	1.559418
O	1.222742	1.289235	-1.524509
H	1.231675	0.874463	-0.635668
H	1.414684	2.245882	-1.373930
O	1.661299	3.895790	-1.027068
H	1.187452	4.020344	-0.171595
H	2.593661	3.961753	-0.799114
O	-1.319318	0.839621	-2.200088
H	-1.566720	1.427113	-2.920913
H	-1.279987	-1.982441	0.697403
H	-0.381544	1.070435	-1.976664
H	0.029428	-2.868814	0.436861

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	H40	0.980490
O1	H42	0.984203
H2	O10	0.971138
H3	O12	0.991987
O4	H8	0.981958
O4	H5	0.970483
O6	H9	0.962356
O6	H7	0.979793
O10	H11	0.978969
O12	H13	0.962510
O14	H16	0.962150
O14	H15	0.986174
O17	H18	0.985683
O17	H19	0.962024
O20	H22	0.987047
O20	H21	0.961757
O23	H24	0.980093
O23	H25	0.988139
O26	H27	0.979311
O26	H28	0.973358
O29	H30	0.962000
O29	H31	0.982767
O32	H34	0.987264
O32	H33	0.980894
O35	H37	0.962088
O35	H36	0.985839
O38	H39	0.962259
O38	H41	0.991269

Solvation input


CPCM Dielectric	-0.09504823Eh
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	-1068.04640522	Eh
Nuclear Repulsion	1271.40260275	Eh
Electronic Energy	-2339.44900797	Eh
One Electron Energy	-4008.68547428	Eh
Two Electron Energy	1669.23646631	Eh
Potential Energy	-2129.35403885	Eh
Kinetic Energy	1061.30763362	Eh
Virial Ratio	2.00634950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71586	-0.16215	-0.87801
y	-0.12608	0.07010	-0.05598
z	0.71634	0.48312	1.19946
μ [Debye]			3.78100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04640522	Eh
Dispersion correction	-0.01820927	Eh
Final Single Point Energy	-1067.93313577	Eh
CPCM Dielectric	-0.09504823	Eh
Nuclear Repulsion	1271.40260275	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.452273	-2.050940	0.176189
H	-2.855318	0.317922	0.500508
H	0.527587	-0.781146	0.642966
O	2.039335	-1.247369	-2.606517
H	1.958831	-0.316227	-2.345054
O	-1.939526	-0.002977	3.694304
H	-1.484797	0.694019	3.177169
H	1.105770	-1.548213	-2.652208
H	-2.742642	0.421105	4.012571
O	-2.713802	1.217331	0.162712
H	-2.244591	1.095133	-0.687769
O	1.067934	0.016222	0.880349
H	1.886279	-0.317681	1.261214
O	1.239289	-4.110736	0.593845
H	1.963988	-3.551395	0.227264
H	1.036087	-4.731270	-0.112804
O	-2.722091	-1.374669	1.486347
H	-2.473866	-0.953828	2.342416
H	-3.478688	-1.937913	1.675458
O	3.103757	-2.435007	-0.421061
H	3.854962	-2.931214	-0.759318
H	2.704299	-2.008060	-1.216246
O	-0.739488	1.794176	1.938873
H	-0.034532	1.184083	1.636494
H	-1.460168	1.667975	1.274659
O	-0.646770	-1.894848	-2.555968
H	-0.641211	-2.054794	-1.589826
H	-0.960038	-0.975254	-2.616319
O	0.347845	4.227556	1.317513
H	-0.403344	4.790115	1.106159
H	-0.051289	3.362469	1.558655
O	1.223764	1.288925	-1.523898
H	1.232773	0.873950	-0.635157
H	1.416523	2.245367	-1.373100
O	1.661885	3.895262	-1.027717
H	1.185389	4.023261	-0.174201
H	2.593513	3.961287	-0.796849
O	-1.318158	0.839814	-2.199907
H	-1.565181	1.427360	-2.920816
H	-1.279289	-1.981802	0.698361
H	-0.380601	1.070830	-1.975825
H	0.030406	-2.867736	0.437806

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	H40	0.980510
O1	H42	0.984164
H2	O10	0.971118
H3	O12	0.992029
O4	H8	0.981905
O4	H5	0.970499
O6	H9	0.962359
O6	H7	0.979801
O10	H11	0.978984
O12	H13	0.962413
O14	H16	0.962136
O14	H15	0.986120
O17	H18	0.985686
O17	H19	0.962001
O20	H22	0.987000
O20	H21	0.961742
O23	H24	0.980107
O23	H25	0.988173
O26	H27	0.979308
O26	H28	0.973361
O29	H30	0.961992
O29	H31	0.982768
O32	H34	0.987257
O32	H33	0.980890
O35	H37	0.962076
O35	H36	0.985861
O38	H39	0.962258
O38	H41	0.991259

Solvation input


CPCM Dielectric	-0.09503660Eh
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	-1068.04636472	Eh
Nuclear Repulsion	1271.43743674	Eh
Electronic Energy	-2339.48380146	Eh
One Electron Energy	-4008.75702837	Eh
Two Electron Energy	1669.27322691	Eh
Potential Energy	-2129.35435855	Eh
Kinetic Energy	1061.30799383	Eh
Virial Ratio	2.00634912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71795	-0.16185	-0.87980
y	-0.12247	0.07106	-0.05141
z	0.72089	0.48372	1.20462
μ [Debye]			3.79384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04636472	Eh
Dispersion correction	-0.01820968	Eh
Final Single Point Energy	-1067.93309009	Eh
CPCM Dielectric	-0.0950366	Eh
Nuclear Repulsion	1271.43743674	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.450484	-2.048734	0.178861
H	-2.855685	0.317213	0.499290
H	0.528856	-0.779648	0.645968
O	2.037579	-1.247175	-2.608102
H	1.957302	-0.316169	-2.345881
O	-1.941509	-0.002320	3.694202
H	-1.486064	0.694272	3.177114
H	1.104168	-1.549110	-2.649510
H	-2.745024	0.422092	4.011052
O	-2.713682	1.216631	0.161768
H	-2.243279	1.094589	-0.688098
O	1.069558	0.017805	0.882551
H	1.886408	-0.316038	1.266553
O	1.239471	-4.110851	0.591837
H	1.964372	-3.551842	0.225143
H	1.034349	-4.729936	-0.115541
O	-2.721926	-1.375319	1.486277
H	-2.474948	-0.953727	2.342340
H	-3.477164	-1.940462	1.675135
O	3.104979	-2.436900	-0.424482
H	3.852908	-2.936049	-0.765776
H	2.704246	-2.008575	-1.218312
O	-0.740567	1.793824	1.939010
H	-0.034281	1.184867	1.637176
H	-1.460062	1.667235	1.273602
O	-0.649230	-1.895056	-2.553404
H	-0.639919	-2.054230	-1.587097
H	-0.961500	-0.975104	-2.613244
O	0.345582	4.227684	1.316553
H	-0.405596	4.789425	1.102990
H	-0.053474	3.362652	1.558069
O	1.226661	1.288338	-1.522798
H	1.235983	0.874273	-0.633628
H	1.417711	2.245321	-1.372955
O	1.660808	3.895498	-1.027709
H	1.185672	4.021311	-0.173130
H	2.592662	3.963478	-0.798304
O	-1.315575	0.840450	-2.199262
H	-1.561701	1.427896	-2.920563
H	-1.278149	-1.980235	0.700192
H	-0.377872	1.070632	-1.974911
H	0.030887	-2.866980	0.438340

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	H40	0.980565
O1	H42	0.984162
H2	O10	0.971102
H3	O12	0.992100
O4	H5	0.970555
O4	H8	0.981904
O6	H9	0.962370
O6	H7	0.979822
O10	H11	0.979002
O12	H13	0.962368
O14	H16	0.962146
O14	H15	0.986122
O17	H18	0.985688
O17	H19	0.961997
O20	H22	0.987023
O20	H21	0.961784
O23	H24	0.980190
O23	H25	0.988163
O26	H27	0.979373
O26	H28	0.973347
O29	H30	0.961993
O29	H31	0.982780
O32	H33	0.980898
O32	H34	0.987304
O35	H37	0.962081
O35	H36	0.985844
O38	H39	0.962261
O38	H41	0.991264

Solvation input


CPCM Dielectric	-0.09515159Eh
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	-1068.04636333	Eh
Nuclear Repulsion	1271.46035024	Eh
Electronic Energy	-2339.50671358	Eh
One Electron Energy	-4008.79546181	Eh
Two Electron Energy	1669.28874823	Eh
Potential Energy	-2129.35397974	Eh
Kinetic Energy	1061.30761641	Eh
Virial Ratio	2.00634948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71793	-0.16193	-0.87986
y	-0.12535	0.07204	-0.05331
z	0.72033	0.48408	1.20441
μ [Debye]			3.79367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04636333	Eh
Dispersion correction	-0.01821127	Eh
Final Single Point Energy	-1067.93308398	Eh
CPCM Dielectric	-0.09515159	Eh
Nuclear Repulsion	1271.46035024	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.450370	-2.048604	0.179434
H	-2.855939	0.317129	0.498962
H	0.529676	-0.779597	0.645685
O	2.037404	-1.247116	-2.607789
H	1.957341	-0.316126	-2.345421
O	-1.941555	-0.002066	3.694102
H	-1.486895	0.694977	3.176923
H	1.103833	-1.548126	-2.651849
H	-2.745374	0.421557	4.011250
O	-2.713579	1.216504	0.161483
H	-2.242612	1.094379	-0.688052
O	1.069688	0.018010	0.883330
H	1.886903	-0.315545	1.266993
O	1.239341	-4.111242	0.591348
H	1.964418	-3.552348	0.224695
H	1.034003	-4.730023	-0.116244
O	-2.722003	-1.375214	1.486506
H	-2.474497	-0.954366	2.342764
H	-3.477358	-1.940228	1.675347
O	3.104445	-2.437226	-0.425158
H	3.853858	-2.934974	-0.765163
H	2.703366	-2.010604	-1.219725
O	-0.740764	1.794071	1.938820
H	-0.034575	1.184735	1.637481
H	-1.460471	1.666712	1.273844
O	-0.648679	-1.894957	-2.552664
H	-0.641230	-2.053828	-1.586293
H	-0.962220	-0.975473	-2.613445
O	0.345356	4.227457	1.315901
H	-0.405719	4.789752	1.103353
H	-0.053849	3.362501	1.557411
O	1.227319	1.288167	-1.522344
H	1.236701	0.874269	-0.633107
H	1.417891	2.245279	-1.372710
O	1.661292	3.895429	-1.028126
H	1.184517	4.022691	-0.174585
H	2.592800	3.963302	-0.797248
O	-1.314875	0.840287	-2.199148
H	-1.561088	1.427867	-2.920310
H	-1.277945	-1.980005	0.700938
H	-0.377177	1.070473	-1.974720
H	0.031078	-2.866864	0.438856

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	H40	0.980588
O1	H42	0.984196
H2	O10	0.971099
H3	O12	0.992101
O4	H5	0.970561
O4	H8	0.981888
O6	H9	0.962374
O6	H7	0.979826
O10	H11	0.978996
O12	H13	0.962443
O14	H16	0.962154
O14	H15	0.986171
O17	H18	0.985672
O17	H19	0.962010
O20	H22	0.987019
O20	H21	0.961757
O23	H24	0.980203
O23	H25	0.988125
O26	H27	0.979371
O26	H28	0.973372
O29	H30	0.962011
O29	H31	0.982772
O32	H33	0.980888
O32	H34	0.987305
O35	H37	0.962091
O35	H36	0.985922
O38	H39	0.962261
O38	H41	0.991277

Solvation input


CPCM Dielectric	-0.09507005Eh
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	-1068.04639680	Eh
Nuclear Repulsion	1271.48690805	Eh
Electronic Energy	-2339.53330485	Eh
One Electron Energy	-4008.85768748	Eh
Two Electron Energy	1669.32438263	Eh
Potential Energy	-2129.35426899	Eh
Kinetic Energy	1061.30787219	Eh
Virial Ratio	2.00634926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72133	-0.16223	-0.88356
y	-0.12442	0.07263	-0.05179
z	0.71936	0.48385	1.20321
μ [Debye]			3.79663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0463968	Eh
Dispersion correction	-0.01821078	Eh
Final Single Point Energy	-1067.93310859	Eh
CPCM Dielectric	-0.09507005	Eh
Nuclear Repulsion	1271.48690805	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.449459	-2.047604	0.181040
H	-2.855095	0.316277	0.498082
H	0.530620	-0.778795	0.647461
O	2.036316	-1.247194	-2.607787
H	1.956322	-0.315978	-2.346104
O	-1.943079	-0.001628	3.693921
H	-1.487566	0.694898	3.176733
H	1.102711	-1.547908	-2.652764
H	-2.746713	0.422693	4.010579
O	-2.713249	1.215832	0.160945
H	-2.242229	1.094327	-0.688654
O	1.070777	0.018903	0.884607
H	1.887135	-0.314431	1.270444
O	1.239307	-4.111553	0.589745
H	1.964168	-3.552890	0.222244
H	1.032921	-4.730115	-0.117729
O	-2.722003	-1.375924	1.486721
H	-2.475235	-0.954401	2.342863
H	-3.476792	-1.941683	1.675598
O	3.105062	-2.438691	-0.427205
H	3.852298	-2.938153	-0.769601
H	2.703241	-2.009806	-1.220222
O	-0.741202	1.794080	1.938778
H	-0.035246	1.184474	1.637411
H	-1.461369	1.666523	1.274331
O	-0.649622	-1.895127	-2.550641
H	-0.642699	-2.053397	-1.584170
H	-0.961655	-0.975129	-2.612070
O	0.343807	4.227475	1.314626
H	-0.407547	4.789472	1.102257
H	-0.054908	3.362411	1.556585
O	1.229343	1.287939	-1.521485
H	1.238514	0.874032	-0.632278
H	1.420306	2.244977	-1.371793
O	1.660821	3.895832	-1.028661
H	1.183694	4.022465	-0.175189
H	2.592243	3.964630	-0.797667
O	-1.312945	0.840639	-2.198561
H	-1.558700	1.427985	-2.920068
H	-1.277263	-1.979401	0.702318
H	-0.375155	1.070374	-1.974040
H	0.032525	-2.865448	0.440749

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	H40	0.980633
O1	H42	0.984188
H2	O10	0.971072
H3	O12	0.992134
O4	H5	0.970588
O4	H8	0.981871
O6	H9	0.962366
O6	H7	0.979859
O10	H11	0.979000
O12	H13	0.962508
O14	H16	0.962151
O14	H15	0.986197
O17	H18	0.985675
O17	H19	0.962010
O20	H22	0.987055
O20	H21	0.961800
O23	H24	0.980212
O23	H25	0.988130
O26	H27	0.979369
O26	H28	0.973414
O29	H30	0.962016
O29	H31	0.982778
O32	H33	0.980863
O32	H34	0.987318
O35	H37	0.962101
O35	H36	0.985952
O38	H39	0.962259
O38	H41	0.991281

Solvation input


CPCM Dielectric	-0.09506972Eh
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	-1068.04638635	Eh
Nuclear Repulsion	1271.51785895	Eh
Electronic Energy	-2339.56424530	Eh
One Electron Energy	-4008.92018971	Eh
Two Electron Energy	1669.35594441	Eh
Potential Energy	-2129.35394340	Eh
Kinetic Energy	1061.30755705	Eh
Virial Ratio	2.00634955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72351	-0.16242	-0.88593
y	-0.12315	0.07346	-0.04969
z	0.71852	0.48400	1.20252
μ [Debye]			3.79859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04638635	Eh
Dispersion correction	-0.01821144	Eh
Final Single Point Energy	-1067.93308856	Eh
CPCM Dielectric	-0.09506972	Eh
Nuclear Repulsion	1271.51785895	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.448153	-2.045816	0.183297
H	-2.854844	0.315700	0.497373
H	0.532267	-0.777683	0.649946
O	2.034418	-1.246771	-2.609944
H	1.954825	-0.316225	-2.345655
O	-1.944800	-0.000947	3.693794
H	-1.489604	0.695611	3.176378
H	1.100897	-1.548319	-2.651318
H	-2.748725	0.423049	4.010150
O	-2.712821	1.215095	0.159960
H	-2.241455	1.093306	-0.689418
O	1.072378	0.020085	0.887074
H	1.888077	-0.313056	1.274338
O	1.238911	-4.111842	0.587480
H	1.963868	-3.553213	0.220062
H	1.032114	-4.729902	-0.120295
O	-2.722061	-1.376681	1.486996
H	-2.475713	-0.954699	2.343058
H	-3.476150	-1.943319	1.675996
O	3.104438	-2.440016	-0.431043
H	3.851477	-2.940631	-0.772063
H	2.703803	-2.011904	-1.225054
O	-0.742102	1.793882	1.938787
H	-0.035451	1.184637	1.638211
H	-1.461295	1.666383	1.273243
O	-0.651425	-1.895052	-2.548313
H	-0.641963	-2.053222	-1.581806
H	-0.963161	-0.974906	-2.609007
O	0.341625	4.227416	1.313046
H	-0.409769	4.789303	1.100566
H	-0.056970	3.362321	1.555134
O	1.232279	1.287409	-1.519998
H	1.240750	0.874650	-0.630263
H	1.422347	2.244830	-1.371363
O	1.660374	3.896133	-1.029152
H	1.182945	4.022592	-0.175840
H	2.591681	3.965571	-0.797927
O	-1.310107	0.841182	-2.197924
H	-1.555227	1.428666	-2.919527
H	-1.276246	-1.978207	0.704267
H	-0.372202	1.070157	-1.973127
H	0.033095	-2.864635	0.441269

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	H40	0.980673
O1	H42	0.984182
H2	O10	0.971046
H3	O12	0.992161
O4	H5	0.970618
O4	H8	0.981888
O6	H9	0.962366
O6	H7	0.979855
O10	H11	0.979010
O12	H13	0.962456
O14	H16	0.962138
O14	H15	0.986218
O17	H18	0.985697
O17	H19	0.962003
O20	H22	0.987037
O20	H21	0.961757
O23	H24	0.980245
O23	H25	0.988151
O26	H27	0.979410
O26	H28	0.973412
O29	H30	0.962007
O29	H31	0.982789
O32	H33	0.980852
O32	H34	0.987357
O35	H37	0.962091
O35	H36	0.985937
O38	H39	0.962254
O38	H41	0.991276

Solvation input


CPCM Dielectric	-0.09512299Eh
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	-1068.04641134	Eh
Nuclear Repulsion	1271.56648452	Eh
Electronic Energy	-2339.61289586	Eh
One Electron Energy	-4009.01803812	Eh
Two Electron Energy	1669.40514226	Eh
Potential Energy	-2129.35463096	Eh
Kinetic Energy	1061.30821962	Eh
Virial Ratio	2.00634895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72127	-0.16248	-0.88375
y	-0.12594	0.07478	-0.05116
z	0.72349	0.48433	1.20782
μ [Debye]			3.80630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04641134	Eh
Dispersion correction	-0.01821256	Eh
Final Single Point Energy	-1067.93310126	Eh
CPCM Dielectric	-0.09512299	Eh
Nuclear Repulsion	1271.56648452	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF412_orca
O	-0.448153	-2.045816	0.183297
H	-2.854844	0.315700	0.497373
H	0.532267	-0.777683	0.649946
O	2.034418	-1.246771	-2.609944
H	1.954825	-0.316225	-2.345655
O	-1.944800	-0.000947	3.693794
H	-1.489604	0.695611	3.176378
H	1.100897	-1.548319	-2.651318
H	-2.748725	0.423049	4.010150
O	-2.712821	1.215095	0.159960
H	-2.241455	1.093306	-0.689418
O	1.072378	0.020085	0.887074
H	1.888077	-0.313056	1.274338
O	1.238911	-4.111842	0.587480
H	1.963868	-3.553213	0.220062
H	1.032114	-4.729902	-0.120295
O	-2.722061	-1.376681	1.486996
H	-2.475713	-0.954699	2.343058
H	-3.476150	-1.943319	1.675996
O	3.104438	-2.440016	-0.431043
H	3.851477	-2.940631	-0.772063
H	2.703803	-2.011904	-1.225054
O	-0.742102	1.793882	1.938787
H	-0.035451	1.184637	1.638211
H	-1.461295	1.666383	1.273243
O	-0.651425	-1.895052	-2.548313
H	-0.641963	-2.053222	-1.581806
H	-0.963161	-0.974906	-2.609007
O	0.341625	4.227416	1.313046
H	-0.409769	4.789303	1.100566
H	-0.056970	3.362321	1.555134
O	1.232279	1.287409	-1.519998
H	1.240750	0.874650	-0.630263
H	1.422347	2.244830	-1.371363
O	1.660374	3.896133	-1.029152
H	1.182945	4.022592	-0.175840
H	2.591681	3.965571	-0.797927
O	-1.310107	0.841182	-2.197924
H	-1.555227	1.428666	-2.919527
H	-1.276246	-1.978207	0.704267
H	-0.372202	1.070157	-1.973127
H	0.033095	-2.864635	0.441269

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	H40	0.980673
O1	H42	0.984182
H2	O10	0.971046
H3	O12	0.992161
O4	H5	0.970618
O4	H8	0.981888
O6	H9	0.962366
O6	H7	0.979855
O10	H11	0.979010
O12	H13	0.962456
O14	H16	0.962138
O14	H15	0.986218
O17	H18	0.985697
O17	H19	0.962003
O20	H22	0.987037
O20	H21	0.961757
O23	H24	0.980245
O23	H25	0.988151
O26	H27	0.979410
O26	H28	0.973412
O29	H30	0.962007
O29	H31	0.982789
O32	H33	0.980852
O32	H34	0.987357
O35	H37	0.962091
O35	H36	0.985937
O38	H39	0.962254
O38	H41	0.991276

Solvation input


CPCM Dielectric	-0.09511883Eh
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	-1068.04640699	Eh
Nuclear Repulsion	1271.56648452	Eh
Electronic Energy	-2339.61289152	Eh
One Electron Energy	-4009.01786204	Eh
Two Electron Energy	1669.40497052	Eh
Potential Energy	-2129.35436225	Eh
Kinetic Energy	1061.30795525	Eh
Virial Ratio	2.00634920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72127	-0.16258	-0.88385
y	-0.12594	0.07528	-0.05066
z	0.72349	0.48424	1.20773
μ [Debye]			3.80623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04640699	Eh
Dispersion correction	-0.01821256	Eh
Final Single Point Energy	-1067.93309691	Eh
CPCM Dielectric	-0.09511883	Eh
Nuclear Repulsion	1271.56648452	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF412_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496969
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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 )
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