/15H2O/14H2O/water CONF383

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF383_orca
O	0.596699	-3.251822	-1.478722
H	1.753994	-3.405977	-0.143455
H	1.387771	-0.566586	-2.292554
O	-1.877808	-1.927858	-1.129392
H	-1.047008	-2.442848	-1.189316
O	0.073291	-0.694237	3.048134
H	0.868946	-0.770825	2.470320
H	-1.887771	-1.556944	-0.219753
H	0.039498	0.251759	3.277933
O	2.388364	-3.421607	0.603199
H	1.928508	-3.894299	1.302729
O	1.598276	-1.225299	-2.983290
H	2.560684	-1.260513	-3.012027
O	1.762183	2.905112	1.480062
H	2.271927	2.099512	1.349133
H	1.144409	2.918293	0.729492
O	-1.679330	-0.157893	-3.198168
H	-1.748764	-0.736632	-2.404585
H	-0.827948	-0.385874	-3.581796
O	2.201161	-0.782764	1.388906
H	1.746583	-0.388259	0.621032
H	2.321933	-1.722035	1.137313
O	-2.147324	2.011240	1.480929
H	-2.201973	1.038394	1.409841
H	-1.526264	2.148018	2.219540
O	-1.485659	2.540518	-2.839549
H	-1.571095	1.565360	-2.939097
H	-2.386839	2.851808	-2.710094
O	-0.051779	2.107501	3.349192
H	0.026191	2.638730	4.147025
H	0.652668	2.425212	2.740764
O	-2.020290	-0.789085	1.406649
H	-2.738517	-1.190066	1.906686
H	-1.230014	-0.815960	2.010180
O	-0.297517	2.601308	-0.430895
H	-0.726316	2.681796	-1.317272
H	-1.022215	2.403290	0.206956
O	0.775663	0.198984	-0.774988
H	0.002274	-0.373044	-0.713449
H	0.994791	-2.591409	-2.093241
H	0.410417	1.115217	-0.654803
H	0.502012	-4.059956	-1.992867

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	0.986031
O1	H42	0.962492
H2	O10	0.979878
H3	O12	0.977411
O4	H5	0.979303
O4	H8	0.982405
O6	H9	0.974093
O6	H7	0.986307
O10	H11	0.961378
O12	H13	0.963481
O14	H16	0.972200
O14	H15	0.962275
O17	H19	0.961248
O17	H18	0.984649
O20	H22	0.979855
O20	H21	0.975657
O23	H24	0.976969
O23	H25	0.974664
O26	H28	0.962177
O26	H27	0.983942
O29	H30	0.961676
O29	H31	0.983550
O32	H33	0.962638
O32	H34	0.994740
O35	H37	0.985521
O35	H36	0.987933
O38	H41	0.993646
O38	H39	0.963916

Solvation input


CPCM Dielectric	-0.10371927Eh
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	-1068.04246268	Eh
Nuclear Repulsion	1279.94354266	Eh
Electronic Energy	-2347.98600534	Eh
One Electron Energy	-4024.33515156	Eh
Two Electron Energy	1676.34914622	Eh
Potential Energy	-2129.32652325	Eh
Kinetic Energy	1061.28406057	Eh
Virial Ratio	2.00636814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02166	0.14706	0.16872
y	-1.87450	-0.11003	-1.98453
z	0.35001	-0.25506	0.09495
μ [Debye]			5.06823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04246268	Eh
Dispersion correction	-0.01851956	Eh
Final Single Point Energy	-1067.93191596	Eh
CPCM Dielectric	-0.10371927	Eh
Nuclear Repulsion	1279.94354266	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF383_orca
O	0.595469	-3.250268	-1.480147
H	1.752704	-3.409226	-0.143896
H	1.385246	-0.565840	-2.295789
O	-1.874115	-1.927039	-1.125870
H	-1.044844	-2.438827	-1.183576
O	0.071355	-0.695761	3.046603
H	0.870826	-0.768449	2.472887
H	-1.894787	-1.563236	-0.217460
H	0.035699	0.249119	3.281889
O	2.387618	-3.426081	0.602165
H	1.923742	-3.892649	1.303791
O	1.598270	-1.223969	-2.986764
H	2.559858	-1.261468	-3.007267
O	1.763945	2.903471	1.479556
H	2.273212	2.097391	1.346244
H	1.145413	2.920024	0.728464
O	-1.680209	-0.158345	-3.198196
H	-1.755051	-0.736797	-2.405287
H	-0.826199	-0.386291	-3.577980
O	2.202296	-0.785714	1.387280
H	1.747309	-0.383983	0.621542
H	2.317090	-1.725352	1.132325
O	-2.147194	2.012349	1.481521
H	-2.202971	1.039916	1.407021
H	-1.527020	2.145706	2.221590
O	-1.487411	2.539028	-2.840404
H	-1.571577	1.563473	-2.937756
H	-2.388557	2.849130	-2.709025
O	-0.048977	2.104566	3.349498
H	0.025174	2.636029	4.147954
H	0.646730	2.435370	2.736955
O	-2.018519	-0.788861	1.402288
H	-2.736558	-1.187448	1.904545
H	-1.227320	-0.816629	2.004603
O	-0.297682	2.602091	-0.432470
H	-0.728478	2.679312	-1.317949
H	-1.021204	2.405134	0.207419
O	0.780801	0.200286	-0.775826
H	0.007662	-0.370360	-0.705281
H	1.000342	-2.588943	-2.089458
H	0.417132	1.116653	-0.651851
H	0.504586	-4.057257	-1.997128

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	0.986171
O1	H42	0.962684
H2	O10	0.979799
H3	O12	0.977732
O4	H5	0.976190
O4	H8	0.978769
O6	H9	0.974387
O6	H7	0.986705
O10	H11	0.961845
O12	H13	0.962537
O14	H16	0.973137
O14	H15	0.962751
O17	H19	0.962044
O17	H18	0.984334
O20	H22	0.980357
O20	H21	0.977116
O23	H24	0.976876
O23	H25	0.974732
O26	H28	0.962023
O26	H27	0.984007
O29	H30	0.962020
O29	H31	0.984199
O32	H33	0.962660
O32	H34	0.994761
O35	H37	0.985766
O35	H36	0.987735
O38	H41	0.993657
O38	H39	0.963513

Solvation input


CPCM Dielectric	-0.10366332Eh
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	-1068.04257164	Eh
Nuclear Repulsion	1279.95241126	Eh
Electronic Energy	-2347.99498290	Eh
One Electron Energy	-4024.33856103	Eh
Two Electron Energy	1676.34357813	Eh
Potential Energy	-2129.32807067	Eh
Kinetic Energy	1061.28549903	Eh
Virial Ratio	2.00636688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00261	0.14749	0.14488
y	-1.85367	-0.10776	-1.96143
z	0.38210	-0.25594	0.12616
μ [Debye]			5.00942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04257164	Eh
Dispersion correction	-0.01851956	Eh
Final Single Point Energy	-1067.93204309	Eh
CPCM Dielectric	-0.10366332	Eh
Nuclear Repulsion	1279.95241126	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF383_orca
O	0.596988	-3.249611	-1.481539
H	1.753188	-3.412024	-0.144909
H	1.384910	-0.564173	-2.296125
O	-1.873913	-1.928935	-1.121922
H	-1.045260	-2.438594	-1.182381
O	0.069452	-0.696818	3.046229
H	0.868029	-0.770621	2.471311
H	-1.892493	-1.559808	-0.217524
H	0.035203	0.248178	3.281762
O	2.386119	-3.429070	0.602763
H	1.917484	-3.891447	1.304329
O	1.599146	-1.221690	-2.987535
H	2.560472	-1.261682	-3.001786
O	1.762918	2.905015	1.479463
H	2.273503	2.099563	1.345591
H	1.145753	2.922364	0.726931
O	-1.681838	-0.160541	-3.197319
H	-1.755845	-0.738107	-2.404166
H	-0.826250	-0.385614	-3.575968
O	2.202387	-0.787727	1.386950
H	1.750380	-0.382091	0.620606
H	2.315155	-1.727513	1.130621
O	-2.148108	2.013539	1.481092
H	-2.203215	1.041328	1.404723
H	-1.528114	2.145747	2.221490
O	-1.489991	2.536092	-2.839879
H	-1.574625	1.560499	-2.937340
H	-2.390831	2.846360	-2.707223
O	-0.049368	2.104574	3.348322
H	0.025620	2.636142	4.146749
H	0.650583	2.430048	2.737530
O	-2.017970	-0.788823	1.400223
H	-2.736595	-1.185522	1.903060
H	-1.227291	-0.816595	2.003345
O	-0.297872	2.603478	-0.433114
H	-0.729041	2.677442	-1.318627
H	-1.020877	2.405673	0.207136
O	0.785971	0.202289	-0.774054
H	0.013372	-0.368152	-0.697016
H	0.997656	-2.585907	-2.090884
H	0.421553	1.118732	-0.653956
H	0.507464	-4.055760	-2.000158

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	0.986073
O1	H42	0.962734
H2	O10	0.979748
H3	O12	0.977892
O4	H5	0.974717
O4	H8	0.977003
O6	H9	0.974508
O6	H7	0.986764
O10	H11	0.962084
O12	H13	0.962263
O14	H16	0.973395
O14	H15	0.963001
O17	H19	0.962322
O17	H18	0.983947
O20	H22	0.980622
O20	H21	0.977821
O23	H24	0.976762
O23	H25	0.974711
O26	H28	0.961965
O26	H27	0.984095
O29	H30	0.962119
O29	H31	0.984343
O32	H33	0.962620
O32	H34	0.994837
O35	H37	0.985791
O35	H36	0.987679
O38	H41	0.993525
O38	H39	0.963456

Solvation input


CPCM Dielectric	-0.10388384Eh
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	-1068.04253967	Eh
Nuclear Repulsion	1279.90586577	Eh
Electronic Energy	-2347.94840544	Eh
One Electron Energy	-4024.21759623	Eh
Two Electron Energy	1676.26919079	Eh
Potential Energy	-2129.33257959	Eh
Kinetic Energy	1061.29003993	Eh
Virial Ratio	2.00636254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00170	0.14954	0.15124
y	-1.84374	-0.10411	-1.94785
z	0.38102	-0.25635	0.12467
μ [Debye]			4.97605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04253967	Eh
Dispersion correction	-0.01851981	Eh
Final Single Point Energy	-1067.93206168	Eh
CPCM Dielectric	-0.10388384	Eh
Nuclear Repulsion	1279.90586577	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF383_orca
O	0.596988	-3.249611	-1.481539
H	1.753188	-3.412024	-0.144909
H	1.384910	-0.564173	-2.296125
O	-1.873913	-1.928935	-1.121922
H	-1.045260	-2.438594	-1.182381
O	0.069452	-0.696818	3.046229
H	0.868029	-0.770621	2.471311
H	-1.892493	-1.559808	-0.217524
H	0.035203	0.248178	3.281762
O	2.386119	-3.429070	0.602763
H	1.917484	-3.891447	1.304329
O	1.599146	-1.221690	-2.987535
H	2.560472	-1.261682	-3.001786
O	1.762918	2.905015	1.479463
H	2.273503	2.099563	1.345591
H	1.145753	2.922364	0.726931
O	-1.681838	-0.160541	-3.197319
H	-1.755845	-0.738107	-2.404166
H	-0.826250	-0.385614	-3.575968
O	2.202387	-0.787727	1.386950
H	1.750380	-0.382091	0.620606
H	2.315155	-1.727513	1.130621
O	-2.148108	2.013539	1.481092
H	-2.203215	1.041328	1.404723
H	-1.528114	2.145747	2.221490
O	-1.489991	2.536092	-2.839879
H	-1.574625	1.560499	-2.937340
H	-2.390831	2.846360	-2.707223
O	-0.049368	2.104574	3.348322
H	0.025620	2.636142	4.146749
H	0.650583	2.430048	2.737530
O	-2.017970	-0.788823	1.400223
H	-2.736595	-1.185522	1.903060
H	-1.227291	-0.816595	2.003345
O	-0.297872	2.603478	-0.433114
H	-0.729041	2.677442	-1.318627
H	-1.020877	2.405673	0.207136
O	0.785971	0.202289	-0.774054
H	0.013372	-0.368152	-0.697016
H	0.997656	-2.585907	-2.090884
H	0.421553	1.118732	-0.653956
H	0.507464	-4.055760	-2.000158

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	0.986073
O1	H42	0.962734
H2	O10	0.979748
H3	O12	0.977892
O4	H5	0.974717
O4	H8	0.977003
O6	H9	0.974508
O6	H7	0.986764
O10	H11	0.962084
O12	H13	0.962263
O14	H16	0.973395
O14	H15	0.963001
O17	H19	0.962322
O17	H18	0.983947
O20	H22	0.980622
O20	H21	0.977821
O23	H24	0.976762
O23	H25	0.974711
O26	H28	0.961965
O26	H27	0.984095
O29	H30	0.962119
O29	H31	0.984343
O32	H33	0.962620
O32	H34	0.994837
O35	H37	0.985791
O35	H36	0.987679
O38	H41	0.993525
O38	H39	0.963456

Solvation input


CPCM Dielectric	-0.10388312Eh
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	-1068.04253039	Eh
Nuclear Repulsion	1279.90586577	Eh
Electronic Energy	-2347.94839616	Eh
One Electron Energy	-4024.21690965	Eh
Two Electron Energy	1676.26851349	Eh
Potential Energy	-2129.33189125	Eh
Kinetic Energy	1061.28936086	Eh
Virial Ratio	2.00636317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00170	0.14928	0.15098
y	-1.84374	-0.10415	-1.94790
z	0.38102	-0.25640	0.12463
μ [Debye]			4.97610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04253039	Eh
Dispersion correction	-0.01851981	Eh
Final Single Point Energy	-1067.9320524	Eh
CPCM Dielectric	-0.10388312	Eh
Nuclear Repulsion	1279.90586577	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF383_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496961
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 )

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