/15H2O/14H2O/water CONF4

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF4_orca
O	0.174204	-1.060031	-1.047116
H	1.619729	-1.873003	1.396003
H	1.891486	-1.081272	-1.685853
O	-2.246109	-2.302083	-1.374332
H	-2.378846	-3.178235	-1.750521
O	0.974667	0.817718	2.725250
H	1.105931	0.831866	3.679118
H	-2.299386	-2.412726	-0.395442
H	1.864357	0.992491	2.324012
O	0.686120	-1.686562	1.608340
H	0.714146	-0.816742	2.058013
O	2.849913	-0.928137	-1.784799
H	2.935635	0.033863	-1.673440
O	3.356306	1.109785	1.533650
H	3.509845	0.162701	1.363126
H	3.141226	1.472995	0.652598
O	-3.640027	0.179719	-1.480514
H	-3.234304	-0.690500	-1.630846
H	-3.486496	0.335763	-0.528272
O	3.368504	-1.626109	0.803619
H	3.257376	-1.436891	-0.156976
H	4.075981	-2.275861	0.865665
O	-3.021100	0.357261	1.236586
H	-3.725865	0.654305	1.820849
H	-2.288314	1.022822	1.335156
O	-2.129921	2.039732	-2.757702
H	-2.695419	1.359277	-2.321169
H	-1.885477	1.647830	-3.601058
O	-1.056089	2.127188	1.383842
H	-0.366411	1.729041	1.948876
H	-0.700905	2.023983	0.473263
O	-2.205211	-2.287301	1.345808
H	-1.247214	-2.242080	1.481936
H	-2.502006	-1.356973	1.407792
O	2.677200	1.857512	-1.075043
H	3.015074	2.641869	-1.517828
H	1.699244	1.900793	-1.155724
O	-0.035417	1.640102	-1.101575
H	-0.020739	0.655608	-1.079201
H	-0.633904	-1.548996	-1.306629
H	-0.734520	1.865898	-1.759436
H	0.304190	-1.267088	-0.096614

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	H42	0.981439
O1	H40	0.979527
H2	O10	0.975435
H3	O12	0.975614
O4	H5	0.962694
O4	H8	0.986563
O6	H9	0.991507
O6	H7	0.962961
O10	H11	0.979581
O12	H13	0.972210
O14	H15	0.974485
O14	H16	0.976951
O17	H19	0.977081
O17	H18	0.971850
O20	H22	0.962575
O20	H21	0.985340
O23	H25	0.994818
O23	H24	0.962441
O26	H28	0.961556
O26	H27	0.986594
O29	H31	0.982833
O29	H30	0.976443
O32	H33	0.968676
O32	H34	0.978488
O35	H36	0.961994
O35	H37	0.982232
O38	H39	0.984858
O38	H41	0.986159

Solvation input


CPCM Dielectric	-0.08468389Eh
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	-1068.05659356	Eh
Nuclear Repulsion	1300.26933048	Eh
Electronic Energy	-2368.32592404	Eh
One Electron Energy	-4065.94803262	Eh
Two Electron Energy	1697.62210858	Eh
Potential Energy	-2129.31714691	Eh
Kinetic Energy	1061.26055335	Eh
Virial Ratio	2.00640374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18889	0.15750	1.34639
y	-1.10442	-0.10082	-1.20524
z	0.09603	0.06069	0.15671
μ [Debye]			4.61036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05659356	Eh
Dispersion correction	-0.0190049	Eh
Final Single Point Energy	-1067.93605637	Eh
CPCM Dielectric	-0.08468389	Eh
Nuclear Repulsion	1300.26933048	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF4_orca
O	0.175360	-1.059803	-1.046887
H	1.622243	-1.873129	1.398066
H	1.892134	-1.081137	-1.685111
O	-2.247190	-2.299428	-1.376296
H	-2.373229	-3.175762	-1.753342
O	0.973439	0.816502	2.725173
H	1.108354	0.833375	3.678019
H	-2.298393	-2.411809	-0.397561
H	1.860918	0.994127	2.320230
O	0.687531	-1.685663	1.605370
H	0.715996	-0.818591	2.060078
O	2.851263	-0.928254	-1.779967
H	2.934287	0.034618	-1.673344
O	3.353901	1.109352	1.533584
H	3.510244	0.162816	1.363189
H	3.142188	1.471490	0.651340
O	-3.642663	0.183024	-1.479502
H	-3.237302	-0.687250	-1.630175
H	-3.489858	0.336475	-0.526601
O	3.371292	-1.625464	0.804388
H	3.256128	-1.438521	-0.156146
H	4.081190	-2.272103	0.864962
O	-3.022260	0.357967	1.236213
H	-3.725328	0.653951	1.822666
H	-2.288596	1.022524	1.335186
O	-2.128044	2.037447	-2.757759
H	-2.698489	1.362851	-2.318642
H	-1.884575	1.639782	-3.599222
O	-1.057348	2.125813	1.383980
H	-0.367303	1.729241	1.949936
H	-0.700087	2.022018	0.474342
O	-2.207289	-2.286791	1.341809
H	-1.249788	-2.240245	1.478786
H	-2.504837	-1.356591	1.408264
O	2.676073	1.855160	-1.076413
H	3.015114	2.637381	-1.521994
H	1.698215	1.901875	-1.153255
O	-0.034683	1.638803	-1.099869
H	-0.020204	0.653855	-1.079722
H	-0.633766	-1.547468	-1.305051
H	-0.733225	1.864646	-1.758532
H	0.306068	-1.267585	-0.096741

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	H42	0.981344
O1	H40	0.979362
H2	O10	0.975605
H3	O12	0.975858
O4	H5	0.962295
O4	H8	0.986496
O6	H9	0.991538
O6	H7	0.962498
O10	H11	0.979481
O12	H13	0.972309
O14	H15	0.974376
O14	H16	0.976893
O17	H19	0.977198
O17	H18	0.971801
O20	H22	0.962168
O20	H21	0.985310
O23	H25	0.994834
O23	H24	0.962205
O26	H28	0.962016
O26	H27	0.986565
O29	H31	0.982777
O29	H30	0.976595
O32	H33	0.968368
O32	H34	0.978889
O35	H36	0.961957
O35	H37	0.981984
O38	H39	0.985260
O38	H41	0.986308

Solvation input


CPCM Dielectric	-0.08444208Eh
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	-1068.05665380	Eh
Nuclear Repulsion	1300.53750934	Eh
Electronic Energy	-2368.59416314	Eh
One Electron Energy	-4066.49429364	Eh
Two Electron Energy	1697.90013050	Eh
Potential Energy	-2129.32274473	Eh
Kinetic Energy	1061.26609093	Eh
Virial Ratio	2.00639855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19805	0.15634	1.35439
y	-1.10412	-0.09950	-1.20362
z	0.10153	0.06210	0.16362
μ [Debye]			4.62429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0566538	Eh
Dispersion correction	-0.01901132	Eh
Final Single Point Energy	-1067.93604685	Eh
CPCM Dielectric	-0.08444208	Eh
Nuclear Repulsion	1300.53750934	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF4_orca
O	0.178757	-1.058424	-1.044177
H	1.626561	-1.871581	1.397039
H	1.894653	-1.082542	-1.678330
O	-2.246451	-2.292465	-1.381241
H	-2.362631	-3.169488	-1.758752
O	0.972971	0.815888	2.724060
H	1.108547	0.834631	3.676218
H	-2.302516	-2.404872	-0.402638
H	1.860868	0.991867	2.319170
O	0.690969	-1.685658	1.602558
H	0.719000	-0.818305	2.056666
O	2.854133	-0.929304	-1.772647
H	2.933370	0.034336	-1.666280
O	3.351081	1.109699	1.532062
H	3.508253	0.163300	1.361764
H	3.138064	1.469395	0.649288
O	-3.652841	0.190129	-1.474819
H	-3.246993	-0.679602	-1.626874
H	-3.495749	0.341237	-0.521919
O	3.377207	-1.624382	0.804485
H	3.263254	-1.432639	-0.155627
H	4.092321	-2.264770	0.863211
O	-3.024986	0.359677	1.236810
H	-3.726059	0.653492	1.826277
H	-2.290962	1.024253	1.335649
O	-2.126937	2.030788	-2.755333
H	-2.697202	1.357235	-2.314785
H	-1.880983	1.629482	-3.595000
O	-1.059737	2.123198	1.384914
H	-0.369032	1.727122	1.950826
H	-0.700987	2.017731	0.475989
O	-2.213349	-2.285520	1.333137
H	-1.256467	-2.238922	1.471207
H	-2.509254	-1.354503	1.403995
O	2.674376	1.850237	-1.079882
H	3.014405	2.628741	-1.531064
H	1.696822	1.896350	-1.158396
O	-0.033038	1.636324	-1.095759
H	-0.018635	0.650507	-1.076116
H	-0.631504	-1.543834	-1.302135
H	-0.731674	1.859789	-1.755563
H	0.309913	-1.269135	-0.094456

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	H42	0.981617
O1	H40	0.979126
H2	O10	0.975775
H3	O12	0.976207
O4	H5	0.961864
O4	H8	0.986632
O6	H9	0.991598
O6	H7	0.961944
O10	H11	0.979439
O12	H13	0.972725
O14	H15	0.974359
O14	H16	0.976753
O17	H19	0.977512
O17	H18	0.971733
O20	H22	0.961735
O20	H21	0.985680
O23	H25	0.995099
O23	H24	0.961926
O26	H28	0.962591
O26	H27	0.986387
O29	H31	0.982837
O29	H30	0.976835
O32	H33	0.967914
O32	H34	0.979476
O35	H36	0.961901
O35	H37	0.981785
O38	H39	0.986118
O38	H41	0.986595

Solvation input


CPCM Dielectric	-0.08459833Eh
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	-1068.05683728	Eh
Nuclear Repulsion	1301.00426381	Eh
Electronic Energy	-2369.06110109	Eh
One Electron Energy	-4067.39337341	Eh
Two Electron Energy	1698.33227231	Eh
Potential Energy	-2129.32793976	Eh
Kinetic Energy	1061.27110248	Eh
Virial Ratio	2.00639397

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21614	0.15153	1.36767
y	-1.10795	-0.09686	-1.20482
z	0.10074	0.06468	0.16542
μ [Debye]			4.65188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05683728	Eh
Dispersion correction	-0.01903133	Eh
Final Single Point Energy	-1067.93608038	Eh
CPCM Dielectric	-0.08459833	Eh
Nuclear Repulsion	1301.00426381	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF4_orca
O	0.181750	-1.057764	-1.042539
H	1.631137	-1.870823	1.395679
H	1.897511	-1.083872	-1.673287
O	-2.245605	-2.285600	-1.385715
H	-2.357718	-3.162624	-1.764698
O	0.972393	0.814923	2.722998
H	1.109349	0.834657	3.675137
H	-2.300515	-2.400043	-0.407015
H	1.859716	0.992424	2.317027
O	0.695007	-1.686222	1.599771
H	0.721652	-0.819079	2.054613
O	2.857088	-0.930362	-1.767576
H	2.934918	0.033781	-1.661268
O	3.348482	1.111420	1.530317
H	3.507916	0.165034	1.360985
H	3.136470	1.469516	0.646618
O	-3.661044	0.195972	-1.470794
H	-3.254683	-0.672980	-1.625175
H	-3.502760	0.344690	-0.517444
O	3.384435	-1.620474	0.805547
H	3.264972	-1.433184	-0.155447
H	4.101286	-2.259152	0.863682
O	-3.028008	0.360770	1.237707
H	-3.727921	0.654400	1.828784
H	-2.292458	1.024181	1.336775
O	-2.123422	2.024120	-2.753819
H	-2.699891	1.356991	-2.310902
H	-1.879610	1.617220	-3.591260
O	-1.061907	2.120909	1.386192
H	-0.371312	1.724325	1.951994
H	-0.702302	2.015489	0.477351
O	-2.219086	-2.283967	1.326868
H	-1.262430	-2.238311	1.466541
H	-2.513665	-1.352477	1.397707
O	2.673864	1.844601	-1.085137
H	3.013819	2.622020	-1.538194
H	1.695692	1.892598	-1.159247
O	-0.031677	1.633583	-1.091946
H	-0.016631	0.647393	-1.071952
H	-0.629452	-1.541677	-1.300821
H	-0.730372	1.855602	-1.752144
H	0.312607	-1.268595	-0.092305

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	H42	0.982099
O1	H40	0.979250
H2	O10	0.975741
H3	O12	0.976342
O4	H5	0.961961
O4	H8	0.986897
O6	H9	0.991797
O6	H7	0.962141
O10	H11	0.979555
O12	H13	0.973104
O14	H15	0.974546
O14	H16	0.976783
O17	H19	0.977777
O17	H18	0.971617
O20	H22	0.961855
O20	H21	0.986336
O23	H25	0.995471
O23	H24	0.962013
O26	H28	0.962455
O26	H27	0.986688
O29	H31	0.983067
O29	H30	0.976899
O32	H33	0.967876
O32	H34	0.979525
O35	H36	0.961879
O35	H37	0.982149
O38	H39	0.986507
O38	H41	0.986574

Solvation input


CPCM Dielectric	-0.08459388Eh
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	-1068.05698021	Eh
Nuclear Repulsion	1301.31466521	Eh
Electronic Energy	-2369.37164543	Eh
One Electron Energy	-4068.00230053	Eh
Two Electron Energy	1698.63065511	Eh
Potential Energy	-2129.32566985	Eh
Kinetic Energy	1061.26868964	Eh
Virial Ratio	2.00639639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21590	0.14565	1.36155
y	-1.11229	-0.09505	-1.20734
z	0.10653	0.06660	0.17313
μ [Debye]			4.64633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05698021	Eh
Dispersion correction	-0.01904437	Eh
Final Single Point Energy	-1067.93610517	Eh
CPCM Dielectric	-0.08459388	Eh
Nuclear Repulsion	1301.31466521	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF4_orca
O	0.188793	-1.056552	-1.038924
H	1.641539	-1.872448	1.396094
H	1.904155	-1.089619	-1.665241
O	-2.242048	-2.268251	-1.398497
H	-2.344313	-3.146195	-1.779542
O	0.970691	0.812468	2.720486
H	1.111943	0.834369	3.672741
H	-2.303879	-2.384715	-0.419804
H	1.855504	0.995648	2.310057
O	0.704244	-1.687080	1.592797
H	0.728306	-0.822472	2.053207
O	2.863834	-0.933165	-1.755327
H	2.937002	0.033100	-1.656447
O	3.343441	1.114559	1.526851
H	3.508180	0.168177	1.358826
H	3.135115	1.471618	0.641709
O	-3.681199	0.208909	-1.460697
H	-3.275162	-0.658589	-1.622350
H	-3.518595	0.353287	-0.506887
O	3.398084	-1.614962	0.809765
H	3.278291	-1.424358	-0.151899
H	4.123975	-2.244548	0.867069
O	-3.035961	0.362850	1.240636
H	-3.733188	0.655334	1.836091
H	-2.297388	1.024177	1.339765
O	-2.116473	2.008356	-2.749655
H	-2.704902	1.353968	-2.301594
H	-1.874535	1.588985	-3.580841
O	-1.067062	2.115153	1.389462
H	-0.376903	1.719052	1.956209
H	-0.705099	2.010961	0.480863
O	-2.232184	-2.279229	1.310523
H	-1.276256	-2.237674	1.456373
H	-2.525391	-1.347734	1.387108
O	2.672644	1.831858	-1.095010
H	3.013717	2.603225	-1.557898
H	1.693131	1.882116	-1.164494
O	-0.029546	1.627466	-1.082982
H	-0.010724	0.640799	-1.061905
H	-0.625445	-1.534922	-1.300170
H	-0.728082	1.846364	-1.744260
H	0.319494	-1.270989	-0.088378

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	H42	0.983160
O1	H40	0.979832
H2	O10	0.975487
H3	O12	0.976513
O4	H5	0.962517
O4	H8	0.987536
O6	H9	0.992422
O6	H7	0.962923
O10	H11	0.979849
O12	H13	0.974063
O14	H15	0.975198
O14	H16	0.976917
O17	H19	0.978283
O17	H18	0.971365
O20	H22	0.962590
O20	H21	0.987663
O23	H25	0.996328
O23	H24	0.962413
O26	H28	0.961913
O26	H27	0.987538
O29	H31	0.983578
O29	H30	0.976943
O32	H33	0.967883
O32	H34	0.979550
O35	H36	0.962083
O35	H37	0.983260
O38	H39	0.987072
O38	H41	0.986487

Solvation input


CPCM Dielectric	-0.08433837Eh
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	-1068.05724809	Eh
Nuclear Repulsion	1301.96511634	Eh
Electronic Energy	-2370.02236444	Eh
One Electron Energy	-4069.32790755	Eh
Two Electron Energy	1699.30554311	Eh
Potential Energy	-2129.32079497	Eh
Kinetic Energy	1061.26354688	Eh
Virial Ratio	2.00640152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22854	0.13213	1.36067
y	-1.11357	-0.09118	-1.20475
z	0.11282	0.07083	0.18365
μ [Debye]			4.64293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05724809	Eh
Dispersion correction	-0.01906585	Eh
Final Single Point Energy	-1067.9361382	Eh
CPCM Dielectric	-0.08433837	Eh
Nuclear Repulsion	1301.96511634	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF4_orca
O	0.191217	-1.057736	-1.037150
H	1.645198	-1.872273	1.396929
H	1.907789	-1.093016	-1.663383
O	-2.241147	-2.261461	-1.403930
H	-2.340378	-3.139242	-1.786043
O	0.970773	0.811849	2.719905
H	1.111281	0.833195	3.672144
H	-2.304969	-2.379688	-0.425550
H	1.856135	0.994089	2.310228
O	0.707561	-1.688463	1.592786
H	0.728809	-0.822765	2.051139
O	2.866937	-0.933864	-1.753822
H	2.938320	0.032604	-1.655130
O	3.342763	1.117442	1.525214
H	3.509031	0.170888	1.359292
H	3.134033	1.472868	0.639642
O	-3.687933	0.213287	-1.457263
H	-3.282597	-0.653725	-1.622669
H	-3.522863	0.356010	-0.503640
O	3.403469	-1.611587	0.811612
H	3.279356	-1.425578	-0.150621
H	4.132495	-2.237366	0.869288
O	-3.039310	0.363970	1.242198
H	-3.735206	0.655417	1.839677
H	-2.300189	1.024898	1.341011
O	-2.115125	2.003789	-2.748348
H	-2.706393	1.353914	-2.297714
H	-1.872307	1.578278	-3.576276
O	-1.068484	2.113352	1.390550
H	-0.378528	1.717534	1.957749
H	-0.706584	2.008947	0.481958
O	-2.236717	-2.277044	1.304869
H	-1.281344	-2.239343	1.454193
H	-2.528519	-1.345288	1.385075
O	2.672343	1.829066	-1.098235
H	3.013440	2.597086	-1.566725
H	1.692625	1.879727	-1.166346
O	-0.029223	1.625554	-1.080502
H	-0.008123	0.638819	-1.058416
H	-0.624631	-1.532871	-1.299922
H	-0.727444	1.842878	-1.742799
H	0.322239	-1.274888	-0.087069

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	H42	0.983349
O1	H40	0.980005
H2	O10	0.975351
H3	O12	0.976460
O4	H5	0.962474
O4	H8	0.987562
O6	H9	0.992428
O6	H7	0.962786
O10	H11	0.979782
O12	H13	0.974113
O14	H15	0.975264
O14	H16	0.976798
O17	H19	0.978271
O17	H18	0.971270
O20	H22	0.962499
O20	H21	0.987874
O23	H25	0.996438
O23	H24	0.962390
O26	H28	0.962021
O26	H27	0.987424
O29	H31	0.983571
O29	H30	0.976947
O32	H33	0.967707
O32	H34	0.979669
O35	H36	0.962125
O35	H37	0.983389
O38	H39	0.987208
O38	H41	0.986600

Solvation input


CPCM Dielectric	-0.08439276Eh
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	-1068.05725393	Eh
Nuclear Repulsion	1301.95779780	Eh
Electronic Energy	-2370.01505173	Eh
One Electron Energy	-4069.30570731	Eh
Two Electron Energy	1699.29065558	Eh
Potential Energy	-2129.31685227	Eh
Kinetic Energy	1061.25959834	Eh
Virial Ratio	2.00640527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22892	0.12744	1.35636
y	-1.12802	-0.09002	-1.21804
z	0.11674	0.07139	0.18813
μ [Debye]			4.65831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05725393	Eh
Dispersion correction	-0.01906615	Eh
Final Single Point Energy	-1067.93615264	Eh
CPCM Dielectric	-0.08439276	Eh
Nuclear Repulsion	1301.9577978	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF4_orca
O	0.191217	-1.057736	-1.037150
H	1.645198	-1.872273	1.396929
H	1.907789	-1.093016	-1.663383
O	-2.241147	-2.261461	-1.403930
H	-2.340378	-3.139242	-1.786043
O	0.970773	0.811849	2.719905
H	1.111281	0.833195	3.672144
H	-2.304969	-2.379688	-0.425550
H	1.856135	0.994089	2.310228
O	0.707561	-1.688463	1.592786
H	0.728809	-0.822765	2.051139
O	2.866937	-0.933864	-1.753822
H	2.938320	0.032604	-1.655130
O	3.342763	1.117442	1.525214
H	3.509031	0.170888	1.359292
H	3.134033	1.472868	0.639642
O	-3.687933	0.213287	-1.457263
H	-3.282597	-0.653725	-1.622669
H	-3.522863	0.356010	-0.503640
O	3.403469	-1.611587	0.811612
H	3.279356	-1.425578	-0.150621
H	4.132495	-2.237366	0.869288
O	-3.039310	0.363970	1.242198
H	-3.735206	0.655417	1.839677
H	-2.300189	1.024898	1.341011
O	-2.115125	2.003789	-2.748348
H	-2.706393	1.353914	-2.297714
H	-1.872307	1.578278	-3.576276
O	-1.068484	2.113352	1.390550
H	-0.378528	1.717534	1.957749
H	-0.706584	2.008947	0.481958
O	-2.236717	-2.277044	1.304869
H	-1.281344	-2.239343	1.454193
H	-2.528519	-1.345288	1.385075
O	2.672343	1.829066	-1.098235
H	3.013440	2.597086	-1.566725
H	1.692625	1.879727	-1.166346
O	-0.029223	1.625554	-1.080502
H	-0.008123	0.638819	-1.058416
H	-0.624631	-1.532871	-1.299922
H	-0.727444	1.842878	-1.742799
H	0.322239	-1.274888	-0.087069

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	H42	0.983349
O1	H40	0.980005
H2	O10	0.975351
H3	O12	0.976460
O4	H5	0.962474
O4	H8	0.987562
O6	H9	0.992428
O6	H7	0.962786
O10	H11	0.979782
O12	H13	0.974113
O14	H15	0.975264
O14	H16	0.976798
O17	H19	0.978271
O17	H18	0.971270
O20	H22	0.962499
O20	H21	0.987874
O23	H25	0.996438
O23	H24	0.962390
O26	H28	0.962021
O26	H27	0.987424
O29	H31	0.983571
O29	H30	0.976947
O32	H33	0.967707
O32	H34	0.979669
O35	H36	0.962125
O35	H37	0.983389
O38	H39	0.987208
O38	H41	0.986600

Solvation input


CPCM Dielectric	-0.08439247Eh
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	-1068.05727252	Eh
Nuclear Repulsion	1301.95779780	Eh
Electronic Energy	-2370.01507032	Eh
One Electron Energy	-4069.30696219	Eh
Two Electron Energy	1699.29189187	Eh
Potential Energy	-2129.31810387	Eh
Kinetic Energy	1061.26083135	Eh
Virial Ratio	2.00640412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22892	0.12711	1.35604
y	-1.12802	-0.09005	-1.21806
z	0.11674	0.07150	0.18824
μ [Debye]			4.65777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05727252	Eh
Dispersion correction	-0.01906615	Eh
Final Single Point Energy	-1067.93617123	Eh
CPCM Dielectric	-0.08439247	Eh
Nuclear Repulsion	1301.9577978	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496965
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 )

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