/15H2O/14H2O/water CONF172

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.673729	0.017585	-4.012804
H	-0.524205	1.990114	-1.895449
H	-2.381597	0.080337	-0.158449
O	0.457146	-2.637038	-1.205377
H	-0.212445	-2.454925	-1.899307
O	1.853658	2.293890	1.691718
H	1.314150	1.966168	2.438692
H	1.044032	-1.847726	-1.234798
H	2.477027	1.565884	1.521413
O	-1.000607	1.926422	-2.750972
H	-1.244728	2.827442	-2.986145
O	-1.901897	0.151729	0.691817
H	-1.487480	-0.726968	0.853842
O	1.473423	-1.308779	2.831248
H	0.774910	-1.672475	2.252487
H	1.076045	-0.501627	3.208331
O	-2.835885	0.053892	-1.912408
H	-3.739337	0.243397	-2.186420
H	-2.292181	0.794016	-2.258460
O	-0.578761	-2.155777	1.155195
H	-1.104671	-2.910028	1.441926
H	-0.217507	-2.396227	0.255781
O	-2.278239	1.302539	3.107934
H	-2.258366	0.904167	2.211450
H	-2.697922	0.638988	3.662641
O	-1.258875	-1.901996	-3.246376
H	-1.889976	-1.318773	-2.790474
H	-0.593754	-1.287354	-3.612161
O	0.344360	1.114495	3.689674
H	-0.625431	1.194760	3.517682
H	0.474326	1.400566	4.598640
O	3.250730	-0.160749	1.176779
H	2.638659	-0.640032	1.789188
H	4.141713	-0.415294	1.434866
O	0.193910	1.583821	-0.345067
H	0.763973	1.951627	0.370023
H	-0.522731	1.087393	0.107005
O	1.938082	-0.350778	-1.254549
H	2.552701	-0.379558	-0.496668
H	0.129878	0.758137	-3.691688
H	1.273572	0.317223	-0.980457
H	1.293175	-0.145918	-3.289900

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	0.973297
O1	H42	0.965938
H2	O10	0.981293
H3	O12	0.978857
O4	H8	0.984030
O4	H5	0.981354
O6	H9	0.973440
O6	H7	0.977978
O10	H11	0.962673
O12	H13	0.984938
O14	H16	0.975497
O14	H15	0.977323
O17	H19	0.981402
O17	H18	0.962923
O20	H22	0.998632
O20	H21	0.963167
O23	H24	0.981213
O23	H25	0.961319
O26	H28	0.976714
O26	H27	0.972771
O29	H31	0.961742
O29	H30	0.988189
O32	H34	0.961901
O32	H33	0.989640
O35	H36	0.985701
O35	H37	0.982031
O38	H39	0.976201
O38	H41	0.981288

Solvation input


CPCM Dielectric	-0.09538036Eh
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	-1068.05549890	Eh
Nuclear Repulsion	1297.42610723	Eh
Electronic Energy	-2365.48160613	Eh
One Electron Energy	-4060.33268519	Eh
Two Electron Energy	1694.85107906	Eh
Potential Energy	-2129.32159193	Eh
Kinetic Energy	1061.26609302	Eh
Virial Ratio	2.00639746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08066	-0.55278	-2.63344
y	0.96954	0.36924	1.33878
z	2.45544	0.28217	2.73760
μ [Debye]			10.23742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0554989	Eh
Dispersion correction	-0.01892989	Eh
Final Single Point Energy	-1067.93592051	Eh
CPCM Dielectric	-0.09538036	Eh
Nuclear Repulsion	1297.42610723	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.669573	0.018953	-4.013989
H	-0.523574	1.987882	-1.894135
H	-2.381034	0.083126	-0.156918
O	0.457254	-2.636139	-1.207211
H	-0.211371	-2.452683	-1.901362
O	1.856047	2.292588	1.689189
H	1.316870	1.968892	2.438339
H	1.045392	-1.847619	-1.236077
H	2.478002	1.562849	1.524553
O	-1.002100	1.924694	-2.748031
H	-1.244548	2.825661	-2.984248
O	-1.898764	0.151867	0.691482
H	-1.486982	-0.728113	0.851087
O	1.471249	-1.307571	2.831859
H	0.772362	-1.669415	2.252197
H	1.074308	-0.500245	3.209571
O	-2.835645	0.052058	-1.909521
H	-3.739176	0.241334	-2.181935
H	-2.292871	0.791516	-2.257832
O	-0.578557	-2.155242	1.153263
H	-1.104172	-2.909189	1.439454
H	-0.214026	-2.396466	0.255178
O	-2.277491	1.302682	3.107941
H	-2.258316	0.903536	2.211798
H	-2.701552	0.639932	3.661684
O	-1.258931	-1.903740	-3.247070
H	-1.892175	-1.317872	-2.797134
H	-0.594691	-1.288159	-3.612672
O	0.344814	1.116783	3.690333
H	-0.625158	1.194390	3.517813
H	0.474732	1.403216	4.599578
O	3.249575	-0.161230	1.177860
H	2.636238	-0.640958	1.788855
H	4.139893	-0.413836	1.440155
O	0.195561	1.583552	-0.345826
H	0.766270	1.949276	0.369833
H	-0.521141	1.086066	0.104719
O	1.939816	-0.350884	-1.254495
H	2.552768	-0.380447	-0.494847
H	0.129036	0.760393	-3.689595
H	1.273828	0.315619	-0.979941
H	1.291292	-0.144495	-3.293503

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	0.973214
O1	H42	0.965583
H2	O10	0.980876
H3	O12	0.978311
O4	H8	0.984126
O4	H5	0.981102
O6	H9	0.972858
O6	H7	0.978119
O10	H11	0.962456
O12	H13	0.984583
O14	H16	0.975707
O14	H15	0.977437
O17	H19	0.981184
O17	H18	0.962498
O20	H22	0.998814
O20	H21	0.962607
O23	H24	0.981202
O23	H25	0.962131
O26	H28	0.976637
O26	H27	0.972976
O29	H31	0.962107
O29	H30	0.988247
O32	H34	0.961912
O32	H33	0.989766
O35	H36	0.985713
O35	H37	0.981909
O38	H39	0.976550
O38	H41	0.981400

Solvation input


CPCM Dielectric	-0.09535183Eh
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	-1068.05553262	Eh
Nuclear Repulsion	1297.61671401	Eh
Electronic Energy	-2365.67224663	Eh
One Electron Energy	-4060.72008184	Eh
Two Electron Energy	1695.04783521	Eh
Potential Energy	-2129.32734937	Eh
Kinetic Energy	1061.27181675	Eh
Virial Ratio	2.00639206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08473	-0.55281	-2.63754
y	0.97174	0.36930	1.34103
z	2.45800	0.28233	2.74033
μ [Debye]			10.25084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05553262	Eh
Dispersion correction	-0.01893503	Eh
Final Single Point Energy	-1067.93591941	Eh
CPCM Dielectric	-0.09535183	Eh
Nuclear Repulsion	1297.61671401	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.666019	0.022783	-4.016939
H	-0.524534	1.983227	-1.889090
H	-2.376585	0.081367	-0.156083
O	0.457078	-2.635356	-1.212037
H	-0.208747	-2.452219	-1.908865
O	1.860871	2.292077	1.687675
H	1.322329	1.966656	2.436518
H	1.045957	-1.847220	-1.239756
H	2.479465	1.560207	1.522130
O	-1.001973	1.920853	-2.743205
H	-1.244890	2.821237	-2.980065
O	-1.893615	0.152407	0.691011
H	-1.482960	-0.727371	0.853016
O	1.465816	-1.304801	2.833857
H	0.768063	-1.665883	2.252052
H	1.067585	-0.497303	3.210565
O	-2.835120	0.047745	-1.906368
H	-3.738379	0.238272	-2.177126
H	-2.293188	0.789214	-2.251047
O	-0.575882	-2.154678	1.149058
H	-1.102091	-2.907649	1.434724
H	-0.216990	-2.392505	0.247545
O	-2.279356	1.303745	3.108121
H	-2.259486	0.905346	2.211629
H	-2.702603	0.637382	3.659662
O	-1.259798	-1.906191	-3.253834
H	-1.888867	-1.321394	-2.796152
H	-0.598558	-1.285592	-3.616498
O	0.343412	1.119860	3.691920
H	-0.625898	1.202370	3.517358
H	0.475179	1.407225	4.601015
O	3.246046	-0.161768	1.181824
H	2.632717	-0.639313	1.794821
H	4.135855	-0.414669	1.445667
O	0.200252	1.581950	-0.346151
H	0.771930	1.946947	0.369369
H	-0.516717	1.084021	0.103308
O	1.942388	-0.353770	-1.252576
H	2.554201	-0.381289	-0.491351
H	0.122179	0.761100	-3.690638
H	1.277944	0.315780	-0.981210
H	1.283569	-0.140253	-3.293436

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	0.973317
O1	H42	0.965093
H2	O10	0.980485
H3	O12	0.977689
O4	H8	0.984228
O4	H5	0.981036
O6	H9	0.972470
O6	H7	0.978106
O10	H11	0.962186
O12	H13	0.984323
O14	H16	0.975987
O14	H15	0.977618
O17	H19	0.980954
O17	H18	0.962022
O20	H22	0.999045
O20	H21	0.962012
O23	H24	0.981231
O23	H25	0.963003
O26	H28	0.976681
O26	H27	0.973236
O29	H31	0.962494
O29	H30	0.988353
O32	H34	0.961942
O32	H33	0.989943
O35	H36	0.985904
O35	H37	0.981831
O38	H39	0.977004
O38	H41	0.981541

Solvation input


CPCM Dielectric	-0.09559732Eh
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	-1068.05561152	Eh
Nuclear Repulsion	1297.82385833	Eh
Electronic Energy	-2365.87946985	Eh
One Electron Energy	-4061.09843782	Eh
Two Electron Energy	1695.21896797	Eh
Potential Energy	-2129.33165234	Eh
Kinetic Energy	1061.27604082	Eh
Virial Ratio	2.00638813

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09405	-0.55221	-2.64626
y	0.98050	0.36890	1.34940
z	2.46658	0.28428	2.75086
μ [Debye]			10.29061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05561152	Eh
Dispersion correction	-0.01894767	Eh
Final Single Point Energy	-1067.93593169	Eh
CPCM Dielectric	-0.09559732	Eh
Nuclear Repulsion	1297.82385833	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.661953	0.024509	-4.018260
H	-0.522905	1.981807	-1.887741
H	-2.375133	0.081599	-0.155659
O	0.457787	-2.634552	-1.214562
H	-0.209546	-2.451206	-1.910001
O	1.862861	2.291907	1.686618
H	1.323077	1.967819	2.434998
H	1.046524	-1.846239	-1.242566
H	2.481051	1.558804	1.522421
O	-1.002810	1.919714	-2.740791
H	-1.245527	2.820220	-2.977553
O	-1.891499	0.152858	0.691272
H	-1.480060	-0.726876	0.852595
O	1.462838	-1.303191	2.835078
H	0.765314	-1.664184	2.252866
H	1.065147	-0.495003	3.210936
O	-2.835197	0.045720	-1.904855
H	-3.738797	0.236538	-2.174918
H	-2.293202	0.786899	-2.250254
O	-0.574742	-2.154653	1.146680
H	-1.101430	-2.907568	1.432366
H	-0.213402	-2.393676	0.246412
O	-2.279891	1.304844	3.107969
H	-2.258780	0.905701	2.211859
H	-2.703137	0.638570	3.659112
O	-1.260294	-1.907190	-3.255705
H	-1.889573	-1.322380	-2.798382
H	-0.599849	-1.286219	-3.619463
O	0.343030	1.122781	3.692007
H	-0.626868	1.200899	3.519064
H	0.474961	1.409124	4.601201
O	3.244388	-0.162377	1.184012
H	2.630083	-0.639818	1.796288
H	4.133802	-0.415273	1.449289
O	0.202423	1.580930	-0.346097
H	0.774324	1.946923	0.368812
H	-0.514532	1.083430	0.104105
O	1.944559	-0.354123	-1.252172
H	2.555008	-0.382995	-0.489962
H	0.119282	0.762936	-3.689663
H	1.279332	0.314368	-0.980126
H	1.282053	-0.138834	-3.296808

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	0.973521
O1	H42	0.965245
H2	O10	0.980744
H3	O12	0.977892
O4	H8	0.984293
O4	H5	0.981114
O6	H9	0.972913
O6	H7	0.977994
O10	H11	0.962226
O12	H13	0.984499
O14	H16	0.976010
O14	H15	0.977664
O17	H19	0.981023
O17	H18	0.962205
O20	H22	0.999090
O20	H21	0.962236
O23	H24	0.981210
O23	H25	0.962713
O26	H28	0.976787
O26	H27	0.973211
O29	H31	0.962305
O29	H30	0.988288
O32	H34	0.961970
O32	H33	0.990052
O35	H36	0.985960
O35	H37	0.981943
O38	H39	0.976957
O38	H41	0.981538

Solvation input


CPCM Dielectric	-0.09561569Eh
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	-1068.05559021	Eh
Nuclear Repulsion	1297.89288155	Eh
Electronic Energy	-2365.94847176	Eh
One Electron Energy	-4061.23825698	Eh
Two Electron Energy	1695.28978522	Eh
Potential Energy	-2129.32982164	Eh
Kinetic Energy	1061.27423143	Eh
Virial Ratio	2.00638983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09222	-0.55206	-2.64427
y	0.97470	0.36845	1.34315
z	2.46948	0.28412	2.75361
μ [Debye]			10.28678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05559021	Eh
Dispersion correction	-0.01895055	Eh
Final Single Point Energy	-1067.93588505	Eh
CPCM Dielectric	-0.09561569	Eh
Nuclear Repulsion	1297.89288155	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.650503	0.030935	-4.022475
H	-0.521251	1.978999	-1.882094
H	-2.371196	0.083653	-0.153171
O	0.458828	-2.632507	-1.220803
H	-0.206608	-2.449808	-1.918518
O	1.868151	2.289620	1.683582
H	1.327826	1.972939	2.434420
H	1.049312	-1.845160	-1.246990
H	2.486239	1.553664	1.524369
O	-1.005158	1.916555	-2.733837
H	-1.246797	2.817301	-2.971541
O	-1.884193	0.153842	0.692867
H	-1.473873	-0.727515	0.851852
O	1.454095	-1.299271	2.838601
H	0.759147	-1.658775	2.252233
H	1.056826	-0.490708	3.214094
O	-2.834526	0.039060	-1.900049
H	-3.739707	0.229672	-2.167067
H	-2.293435	0.780076	-2.247980
O	-0.571433	-2.155724	1.140825
H	-1.098419	-2.909450	1.426050
H	-0.210110	-2.393690	0.240130
O	-2.280666	1.306849	3.107614
H	-2.255878	0.906827	2.212033
H	-2.704543	0.641246	3.657486
O	-1.261471	-1.909091	-3.261718
H	-1.894666	-1.325461	-2.808676
H	-0.601405	-1.287781	-3.626352
O	0.341757	1.127817	3.693494
H	-0.627347	1.210428	3.519681
H	0.473884	1.415041	4.601790
O	3.239780	-0.165279	1.190469
H	2.622450	-0.641146	1.801491
H	4.128305	-0.415090	1.461925
O	0.208346	1.578204	-0.345814
H	0.780495	1.944906	0.368648
H	-0.507685	1.079512	0.105418
O	1.950312	-0.356537	-1.251147
H	2.557746	-0.386536	-0.486935
H	0.109020	0.768449	-3.688039
H	1.284871	0.312286	-0.980311
H	1.275112	-0.135834	-3.305119

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	0.974155
O1	H42	0.965685
H2	O10	0.981596
H3	O12	0.978713
O4	H8	0.984516
O4	H5	0.981321
O6	H9	0.974173
O6	H7	0.977750
O10	H11	0.962412
O12	H13	0.985103
O14	H16	0.976008
O14	H15	0.977764
O17	H19	0.981295
O17	H18	0.962800
O20	H22	0.999216
O20	H21	0.962897
O23	H24	0.981171
O23	H25	0.961800
O26	H28	0.977073
O26	H27	0.973040
O29	H31	0.961747
O29	H30	0.988027
O32	H34	0.962066
O32	H33	0.990401
O35	H36	0.986043
O35	H37	0.982346
O38	H39	0.976676
O38	H41	0.981574

Solvation input


CPCM Dielectric	-0.09543386Eh
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	-1068.05574527	Eh
Nuclear Repulsion	1298.10545536	Eh
Electronic Energy	-2366.16120063	Eh
One Electron Energy	-4061.68494487	Eh
Two Electron Energy	1695.52374423	Eh
Potential Energy	-2129.32303958	Eh
Kinetic Energy	1061.26729431	Eh
Virial Ratio	2.00639655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08951	-0.55271	-2.64222
y	0.98144	0.36865	1.35009
z	2.46846	0.28295	2.75141
μ [Debye]			10.28543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05574527	Eh
Dispersion correction	-0.01895653	Eh
Final Single Point Energy	-1067.93595847	Eh
CPCM Dielectric	-0.09543386	Eh
Nuclear Repulsion	1298.10545536	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.645206	0.034064	-4.024712
H	-0.521498	1.977153	-1.879311
H	-2.368637	0.083010	-0.152188
O	0.459624	-2.631697	-1.224728
H	-0.206472	-2.447656	-1.921400
O	1.871984	2.289272	1.682373
H	1.329641	1.975994	2.433040
H	1.051014	-1.844932	-1.250065
H	2.487070	1.550567	1.524246
O	-1.006159	1.914961	-2.730738
H	-1.247176	2.815868	-2.968389
O	-1.880463	0.153718	0.693157
H	-1.471197	-0.728177	0.852239
O	1.449686	-1.297188	2.840391
H	0.755492	-1.656760	2.253151
H	1.052944	-0.487907	3.215086
O	-2.834226	0.035699	-1.898370
H	-3.739718	0.227019	-2.163423
H	-2.293767	0.778073	-2.244398
O	-0.569759	-2.156699	1.137722
H	-1.097010	-2.910385	1.422114
H	-0.208154	-2.394026	0.236817
O	-2.280346	1.308692	3.106416
H	-2.254208	0.907917	2.211143
H	-2.706170	0.644142	3.656382
O	-1.261725	-1.909738	-3.265946
H	-1.895226	-1.329032	-2.809643
H	-0.603566	-1.286298	-3.630396
O	0.341793	1.132267	3.693766
H	-0.627946	1.209246	3.521111
H	0.472925	1.418598	4.602596
O	3.237882	-0.166804	1.194266
H	2.619347	-0.641122	1.805503
H	4.125976	-0.415093	1.468420
O	0.211461	1.576788	-0.345891
H	0.784096	1.943138	0.368569
H	-0.505339	1.079289	0.105690
O	1.953651	-0.357674	-1.251114
H	2.558843	-0.389151	-0.485206
H	0.103252	0.770082	-3.687340
H	1.287660	0.310858	-0.980827
H	1.271852	-0.133568	-3.309667

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	0.974298
O1	H42	0.965440
H2	O10	0.981678
H3	O12	0.978735
O4	H8	0.984573
O4	H5	0.981278
O6	H9	0.974177
O6	H7	0.977640
O10	H11	0.962393
O12	H13	0.985162
O14	H16	0.976082
O14	H15	0.977777
O17	H19	0.981300
O17	H18	0.962690
O20	H22	0.999356
O20	H21	0.962764
O23	H24	0.981233
O23	H25	0.961985
O26	H28	0.977074
O26	H27	0.973014
O29	H31	0.961849
O29	H30	0.987993
O32	H34	0.962039
O32	H33	0.990542
O35	H36	0.986193
O35	H37	0.982463
O38	H39	0.976659
O38	H41	0.981598

Solvation input


CPCM Dielectric	-0.09556834Eh
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	-1068.05574898	Eh
Nuclear Repulsion	1298.15211511	Eh
Electronic Energy	-2366.20786409	Eh
One Electron Energy	-4061.77369128	Eh
Two Electron Energy	1695.56582719	Eh
Potential Energy	-2129.32502308	Eh
Kinetic Energy	1061.26927410	Eh
Virial Ratio	2.00639468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10020	-0.55364	-2.65385
y	0.97846	0.36823	1.34669
z	2.48099	0.28349	2.76448
μ [Debye]			10.32447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05574898	Eh
Dispersion correction	-0.0189594	Eh
Final Single Point Energy	-1067.93594892	Eh
CPCM Dielectric	-0.09556834	Eh
Nuclear Repulsion	1298.15211511	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.641784	0.034771	-4.025956
H	-0.521097	1.976117	-1.879511
H	-2.367232	0.081670	-0.151603
O	0.460953	-2.631453	-1.226132
H	-0.206961	-2.448069	-1.921056
O	1.872466	2.289254	1.682919
H	1.330701	1.974109	2.432981
H	1.051377	-1.844169	-1.253016
H	2.488112	1.552093	1.523666
O	-1.007024	1.914747	-2.729932
H	-1.248105	2.815915	-2.966116
O	-1.879777	0.152793	0.693602
H	-1.469771	-0.728581	0.852270
O	1.447786	-1.296879	2.841115
H	0.753662	-1.657498	2.254572
H	1.051113	-0.487154	3.215072
O	-2.835011	0.035801	-1.896804
H	-3.739922	0.227098	-2.162301
H	-2.294099	0.776836	-2.244520
O	-0.569668	-2.157857	1.136386
H	-1.097002	-2.911216	1.420061
H	-0.206607	-2.395489	0.236100
O	-2.281129	1.309977	3.105206
H	-2.253726	0.908623	2.210141
H	-2.704155	0.644198	3.656743
O	-1.261861	-1.909529	-3.265899
H	-1.894929	-1.328422	-2.809679
H	-0.604270	-1.286743	-3.632087
O	0.341057	1.133205	3.694054
H	-0.628338	1.213939	3.520355
H	0.472251	1.419607	4.603268
O	3.237593	-0.166183	1.197772
H	2.618355	-0.641224	1.807725
H	4.125256	-0.416242	1.471183
O	0.212041	1.576167	-0.346162
H	0.784932	1.943149	0.367914
H	-0.503840	1.078065	0.106073
O	1.955735	-0.357899	-1.251150
H	2.560654	-0.389732	-0.485036
H	0.101360	0.771158	-3.687436
H	1.289378	0.310179	-0.980850
H	1.270597	-0.132628	-3.313472

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	0.974125
O1	H42	0.964915
H2	O10	0.981380
H3	O12	0.978285
O4	H8	0.984449
O4	H5	0.981151
O6	H9	0.973544
O6	H7	0.977455
O10	H11	0.962292
O12	H13	0.984937
O14	H16	0.976139
O14	H15	0.977695
O17	H19	0.981135
O17	H18	0.962261
O20	H22	0.999398
O20	H21	0.962342
O23	H24	0.981314
O23	H25	0.962500
O26	H28	0.976925
O26	H27	0.972932
O29	H31	0.962241
O29	H30	0.988138
O32	H34	0.961888
O32	H33	0.990536
O35	H36	0.986298
O35	H37	0.982399
O38	H39	0.976663
O38	H41	0.981541

Solvation input


CPCM Dielectric	-0.09548583Eh
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	-1068.05572782	Eh
Nuclear Repulsion	1298.09735195	Eh
Electronic Energy	-2366.15307978	Eh
One Electron Energy	-4061.66167242	Eh
Two Electron Energy	1695.50859264	Eh
Potential Energy	-2129.33055301	Eh
Kinetic Energy	1061.27482519	Eh
Virial Ratio	2.00638939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09105	-0.55444	-2.64549
y	0.97533	0.36817	1.34349
z	2.47495	0.28052	2.75547
μ [Debye]			10.29231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05572782	Eh
Dispersion correction	-0.01895711	Eh
Final Single Point Energy	-1067.93597092	Eh
CPCM Dielectric	-0.09548583	Eh
Nuclear Repulsion	1298.09735195	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.629501	0.040755	-4.032545
H	-0.519899	1.972684	-1.876796
H	-2.362849	0.079473	-0.149079
O	0.463974	-2.630219	-1.232125
H	-0.204617	-2.447298	-1.926355
O	1.877574	2.288220	1.681333
H	1.333804	1.976970	2.431288
H	1.054340	-1.843004	-1.259414
H	2.491155	1.549070	1.525675
O	-1.010452	1.912686	-2.724471
H	-1.250494	2.814465	-2.958988
O	-1.874050	0.151190	0.694825
H	-1.463931	-0.730216	0.852226
O	1.439285	-1.294067	2.845421
H	0.748133	-1.655267	2.255765
H	1.042396	-0.482723	3.215980
O	-2.836135	0.031772	-1.892251
H	-3.741346	0.224247	-2.154467
H	-2.295868	0.772742	-2.240554
O	-0.567406	-2.161143	1.130952
H	-1.095634	-2.914218	1.412372
H	-0.204054	-2.396948	0.230179
O	-2.282354	1.313825	3.102214
H	-2.250707	0.909567	2.208442
H	-2.703241	0.647745	3.655859
O	-1.262443	-1.910103	-3.270020
H	-1.896214	-1.331205	-2.812311
H	-0.607973	-1.285240	-3.638168
O	0.339766	1.140241	3.694456
H	-0.629618	1.222118	3.520355
H	0.470585	1.425156	4.604592
O	3.235134	-0.168711	1.207237
H	2.613171	-0.641559	1.816418
H	4.121635	-0.417041	1.485732
O	0.217124	1.572922	-0.347024
H	0.790292	1.941897	0.366019
H	-0.497469	1.074392	0.106792
O	1.963615	-0.360084	-1.251141
H	2.564661	-0.394244	-0.482208
H	0.091113	0.774714	-3.685243
H	1.296974	0.308394	-0.982840
H	1.265173	-0.129468	-3.327627

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	0.974257
O1	H42	0.964346
H2	O10	0.981221
H3	O12	0.977876
O4	H8	0.984370
O4	H5	0.981035
O6	H9	0.973167
O6	H7	0.977238
O10	H11	0.962197
O12	H13	0.984809
O14	H16	0.976276
O14	H15	0.977676
O17	H19	0.980938
O17	H18	0.961879
O20	H22	0.999510
O20	H21	0.961948
O23	H24	0.981455
O23	H25	0.962980
O26	H28	0.976892
O26	H27	0.972772
O29	H31	0.962620
O29	H30	0.988292
O32	H34	0.961827
O32	H33	0.990719
O35	H36	0.986455
O35	H37	0.982407
O38	H39	0.976566
O38	H41	0.981457

Solvation input


CPCM Dielectric	-0.09550107Eh
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	-1068.05566334	Eh
Nuclear Repulsion	1297.99254781	Eh
Electronic Energy	-2366.04821114	Eh
One Electron Energy	-4061.44497547	Eh
Two Electron Energy	1695.39676432	Eh
Potential Energy	-2129.33408642	Eh
Kinetic Energy	1061.27842308	Eh
Virial Ratio	2.00638592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08652	-0.55610	-2.64262
y	0.97439	0.36799	1.34237
z	2.48037	0.27624	2.75661
μ [Debye]			10.28858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05566334	Eh
Dispersion correction	-0.01895449	Eh
Final Single Point Energy	-1067.9359779	Eh
CPCM Dielectric	-0.09550107	Eh
Nuclear Repulsion	1297.99254781	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF172_orca
O	0.629501	0.040755	-4.032545
H	-0.519899	1.972684	-1.876796
H	-2.362849	0.079473	-0.149079
O	0.463974	-2.630219	-1.232125
H	-0.204617	-2.447298	-1.926355
O	1.877574	2.288220	1.681333
H	1.333804	1.976970	2.431288
H	1.054340	-1.843004	-1.259414
H	2.491155	1.549070	1.525675
O	-1.010452	1.912686	-2.724471
H	-1.250494	2.814465	-2.958988
O	-1.874050	0.151190	0.694825
H	-1.463931	-0.730216	0.852226
O	1.439285	-1.294067	2.845421
H	0.748133	-1.655267	2.255765
H	1.042396	-0.482723	3.215980
O	-2.836135	0.031772	-1.892251
H	-3.741346	0.224247	-2.154467
H	-2.295868	0.772742	-2.240554
O	-0.567406	-2.161143	1.130952
H	-1.095634	-2.914218	1.412372
H	-0.204054	-2.396948	0.230179
O	-2.282354	1.313825	3.102214
H	-2.250707	0.909567	2.208442
H	-2.703241	0.647745	3.655859
O	-1.262443	-1.910103	-3.270020
H	-1.896214	-1.331205	-2.812311
H	-0.607973	-1.285240	-3.638168
O	0.339766	1.140241	3.694456
H	-0.629618	1.222118	3.520355
H	0.470585	1.425156	4.604592
O	3.235134	-0.168711	1.207237
H	2.613171	-0.641559	1.816418
H	4.121635	-0.417041	1.485732
O	0.217124	1.572922	-0.347024
H	0.790292	1.941897	0.366019
H	-0.497469	1.074392	0.106792
O	1.963615	-0.360084	-1.251141
H	2.564661	-0.394244	-0.482208
H	0.091113	0.774714	-3.685243
H	1.296974	0.308394	-0.982840
H	1.265173	-0.129468	-3.327627

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	0.974257
O1	H42	0.964346
H2	O10	0.981221
H3	O12	0.977876
O4	H8	0.984370
O4	H5	0.981035
O6	H9	0.973167
O6	H7	0.977238
O10	H11	0.962197
O12	H13	0.984809
O14	H16	0.976276
O14	H15	0.977676
O17	H19	0.980938
O17	H18	0.961879
O20	H22	0.999510
O20	H21	0.961948
O23	H24	0.981455
O23	H25	0.962980
O26	H28	0.976892
O26	H27	0.972772
O29	H31	0.962620
O29	H30	0.988292
O32	H34	0.961827
O32	H33	0.990719
O35	H36	0.986455
O35	H37	0.982407
O38	H39	0.976566
O38	H41	0.981457

Solvation input


CPCM Dielectric	-0.09550132Eh
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	-1068.05565874	Eh
Nuclear Repulsion	1297.99254781	Eh
Electronic Energy	-2366.04820655	Eh
One Electron Energy	-4061.44449954	Eh
Two Electron Energy	1695.39629300	Eh
Potential Energy	-2129.33369143	Eh
Kinetic Energy	1061.27803269	Eh
Virial Ratio	2.00638629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08652	-0.55626	-2.64278
y	0.97439	0.36785	1.34223
z	2.48037	0.27598	2.75635
μ [Debye]			10.28827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05565874	Eh
Dispersion correction	-0.01895449	Eh
Final Single Point Energy	-1067.9359733	Eh
CPCM Dielectric	-0.09550132	Eh
Nuclear Repulsion	1297.99254781	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF172_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496901
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