/15H2O/14H2O/water CONF228

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF228_orca
O	-0.503882	-1.234554	-0.989888
H	1.746006	-1.843414	0.910108
H	3.940503	0.208248	-2.487949
O	-3.084050	-2.218671	-0.757885
H	-3.404871	-3.090272	-1.005573
O	0.507956	0.121133	2.961755
H	0.757337	-0.129918	3.856627
H	-3.016160	-2.220024	0.229831
H	1.291225	0.602311	2.589462
O	0.828427	-2.033616	1.185633
H	0.634056	-1.340288	1.845053
O	3.272952	0.315240	-1.803248
H	2.394526	0.243473	-2.259714
O	2.706319	1.193332	1.908636
H	3.049479	0.375686	1.507032
H	2.568358	1.789794	1.142269
O	-4.090305	0.233818	-1.531564
H	-3.845438	-0.684421	-1.297654
H	-3.908809	0.296026	-2.474546
O	3.352206	-1.152851	0.446862
H	3.365559	-0.699232	-0.427593
H	4.164761	-1.665694	0.493523
O	-2.156012	0.503707	2.302635
H	-1.232523	0.437419	2.610551
H	-2.069318	0.799242	1.373388
O	0.037749	2.670791	-1.657568
H	-0.691280	2.217423	-1.175296
H	-0.366397	3.404073	-2.131905
O	-1.754804	1.126209	-0.362643
H	-2.617348	0.956540	-0.800361
H	-1.246639	0.300840	-0.538762
O	-2.717116	-2.101821	1.894619
H	-1.858232	-2.526772	1.981306
H	-2.529683	-1.144672	2.061856
O	2.552950	2.699738	-0.400268
H	1.646496	2.783008	-0.746699
H	2.934392	1.977858	-0.928965
O	0.846383	0.254594	-2.897396
H	0.366315	-0.351048	-2.300554
H	-1.347563	-1.725271	-1.026592
H	0.557573	1.140919	-2.611065
H	-0.030717	-1.551502	-0.180171

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	0.989941
O1	H40	0.976703
H2	O10	0.976751
H3	O12	0.962230
O4	H5	0.961230
O4	H8	0.990047
O6	H7	0.962296
O6	H9	0.991789
O10	H11	0.976380
O12	H13	0.992544
O14	H15	0.973442
O14	H16	0.980876
O17	H19	0.962302
O17	H18	0.978691
O20	H21	0.985201
O20	H22	0.961993
O23	H25	0.978957
O23	H24	0.975724
O26	H27	0.984689
O26	H28	0.962306
O29	H31	0.985131
O29	H30	0.982022
O32	H34	0.989562
O32	H33	0.962174
O35	H37	0.972692
O35	H36	0.973965
O38	H39	0.976467
O38	H41	0.975176

Solvation input


CPCM Dielectric	-0.09496587Eh
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	-1068.05194491	Eh
Nuclear Repulsion	1284.41720506	Eh
Electronic Energy	-2352.46914997	Eh
One Electron Energy	-4034.41880896	Eh
Two Electron Energy	1681.94965900	Eh
Potential Energy	-2129.33948086	Eh
Kinetic Energy	1061.28753595	Eh
Virial Ratio	2.00637378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37677	0.01004	1.38682
y	-1.82600	-0.16990	-1.99590
z	-1.99080	-0.27730	-2.26810
μ [Debye]			8.44976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05194491	Eh
Dispersion correction	-0.01852513	Eh
Final Single Point Energy	-1067.93400785	Eh
CPCM Dielectric	-0.09496587	Eh
Nuclear Repulsion	1284.41720506	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF228_orca
O	-0.504025	-1.233611	-0.990644
H	1.746280	-1.843803	0.910203
H	3.941576	0.211452	-2.485969
O	-3.085068	-2.219413	-0.756889
H	-3.407802	-3.091335	-1.004226
O	0.507908	0.117567	2.961728
H	0.756640	-0.131199	3.857225
H	-3.016141	-2.220039	0.230919
H	1.290391	0.600448	2.589575
O	0.829224	-2.035728	1.187013
H	0.635220	-1.341972	1.846391
O	3.272789	0.317470	-1.802329
H	2.395406	0.245062	-2.260462
O	2.705160	1.191775	1.908853
H	3.049723	0.375614	1.505002
H	2.564818	1.788682	1.142910
O	-4.089897	0.234793	-1.530867
H	-3.845894	-0.683713	-1.297624
H	-3.910012	0.296462	-2.474111
O	3.351461	-1.155263	0.446386
H	3.365101	-0.699694	-0.426890
H	4.166488	-1.663902	0.495126
O	-2.155657	0.505943	2.303409
H	-1.231970	0.437583	2.610878
H	-2.068401	0.800609	1.373879
O	0.038202	2.670790	-1.658861
H	-0.690799	2.216853	-1.177349
H	-0.367687	3.401672	-2.134510
O	-1.753219	1.127469	-0.361905
H	-2.616377	0.956765	-0.798992
H	-1.245086	0.302342	-0.540044
O	-2.716860	-2.100631	1.894626
H	-1.857707	-2.525948	1.980750
H	-2.530636	-1.143545	2.062403
O	2.551234	2.700882	-0.398965
H	1.646213	2.783596	-0.749464
H	2.935506	1.981163	-0.928493
O	0.847635	0.253257	-2.897540
H	0.366947	-0.351680	-2.300101
H	-1.347878	-1.723805	-1.027140
H	0.556438	1.139205	-2.612794
H	-0.028852	-1.554789	-0.183716

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	0.989989
O1	H40	0.976581
H2	O10	0.976960
H3	O12	0.962226
O4	H5	0.962071
O4	H8	0.990210
O6	H7	0.962116
O6	H9	0.991943
O10	H11	0.976583
O12	H13	0.992436
O14	H15	0.973621
O14	H16	0.981154
O17	H19	0.962222
O17	H18	0.978567
O20	H21	0.985058
O20	H22	0.961955
O23	H25	0.979014
O23	H24	0.975914
O26	H27	0.984558
O26	H28	0.961861
O29	H31	0.985275
O29	H30	0.982459
O32	H34	0.989364
O32	H33	0.962526
O35	H37	0.972656
O35	H36	0.974040
O38	H39	0.976700
O38	H41	0.975079

Solvation input


CPCM Dielectric	-0.09495610Eh
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	-1068.05196451	Eh
Nuclear Repulsion	1284.33926493	Eh
Electronic Energy	-2352.39122944	Eh
One Electron Energy	-4034.26896578	Eh
Two Electron Energy	1681.87773634	Eh
Potential Energy	-2129.33531655	Eh
Kinetic Energy	1061.28335204	Eh
Virial Ratio	2.00637776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37650	0.00968	1.38618
y	-1.82164	-0.16981	-1.99145
z	-2.00154	-0.27671	-2.27824
μ [Debye]			8.45994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05196451	Eh
Dispersion correction	-0.01852153	Eh
Final Single Point Energy	-1067.93404185	Eh
CPCM Dielectric	-0.0949561	Eh
Nuclear Repulsion	1284.33926493	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF228_orca
O	-0.502989	-1.233272	-0.993584
H	1.749230	-1.846322	0.911017
H	3.943146	0.218494	-2.483355
O	-3.086929	-2.220945	-0.754781
H	-3.412837	-3.092987	-1.000778
O	0.507299	0.109021	2.960884
H	0.754564	-0.137067	3.857365
H	-3.017159	-2.219410	0.233277
H	1.288954	0.594468	2.589625
O	0.832425	-2.040968	1.187866
H	0.638891	-1.348237	1.849149
O	3.273349	0.323316	-1.800559
H	2.396759	0.247203	-2.259578
O	2.701076	1.189759	1.908493
H	3.046572	0.374529	1.502973
H	2.559590	1.786475	1.142199
O	-4.089354	0.237216	-1.528683
H	-3.847021	-0.681623	-1.295935
H	-3.911257	0.297678	-2.472291
O	3.351333	-1.157622	0.445890
H	3.364337	-0.700756	-0.426311
H	4.169223	-1.661325	0.497145
O	-2.154575	0.511295	2.304316
H	-1.230904	0.439468	2.611891
H	-2.065387	0.805086	1.374582
O	0.039229	2.669542	-1.664185
H	-0.688179	2.216945	-1.179131
H	-0.370699	3.397169	-2.140589
O	-1.749830	1.129315	-0.362235
H	-2.613550	0.957643	-0.798987
H	-1.243514	0.302759	-0.540387
O	-2.715942	-2.097585	1.894347
H	-1.857037	-2.524172	1.980104
H	-2.530935	-1.140873	2.062889
O	2.547023	2.706040	-0.398037
H	1.642574	2.784704	-0.751533
H	2.933968	1.986719	-0.926033
O	0.850575	0.249057	-2.899494
H	0.369131	-0.354187	-2.300231
H	-1.347050	-1.722764	-1.029790
H	0.557690	1.134734	-2.616220
H	-0.031365	-1.551114	-0.183735

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	0.989600
O1	H40	0.976398
H2	O10	0.977274
H3	O12	0.962199
O4	H5	0.962906
O4	H8	0.990519
O6	H7	0.961965
O6	H9	0.992208
O10	H11	0.977050
O12	H13	0.992422
O14	H15	0.973865
O14	H16	0.981476
O17	H19	0.962170
O17	H18	0.978347
O20	H21	0.984698
O20	H22	0.961919
O23	H25	0.979118
O23	H24	0.976181
O26	H27	0.984502
O26	H28	0.961479
O29	H31	0.985540
O29	H30	0.982973
O32	H34	0.988904
O32	H33	0.962834
O35	H37	0.972589
O35	H36	0.974256
O38	H39	0.977143
O38	H41	0.974910

Solvation input


CPCM Dielectric	-0.09508061Eh
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	-1068.05192754	Eh
Nuclear Repulsion	1284.15845317	Eh
Electronic Energy	-2352.21038071	Eh
One Electron Energy	-4033.89662536	Eh
Two Electron Energy	1681.68624465	Eh
Potential Energy	-2129.32921137	Eh
Kinetic Energy	1061.27728383	Eh
Virial Ratio	2.00638348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36703	0.00878	1.37581
y	-1.81879	-0.17002	-1.98881
z	-1.99196	-0.27503	-2.26699
μ [Debye]			8.42539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05192754	Eh
Dispersion correction	-0.01851715	Eh
Final Single Point Energy	-1067.93405372	Eh
CPCM Dielectric	-0.09508061	Eh
Nuclear Repulsion	1284.15845317	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF228_orca
O	-0.502989	-1.233272	-0.993584
H	1.749230	-1.846322	0.911017
H	3.943146	0.218494	-2.483355
O	-3.086929	-2.220945	-0.754781
H	-3.412837	-3.092987	-1.000778
O	0.507299	0.109021	2.960884
H	0.754564	-0.137067	3.857365
H	-3.017159	-2.219410	0.233277
H	1.288954	0.594468	2.589625
O	0.832425	-2.040968	1.187866
H	0.638891	-1.348237	1.849149
O	3.273349	0.323316	-1.800559
H	2.396759	0.247203	-2.259578
O	2.701076	1.189759	1.908493
H	3.046572	0.374529	1.502973
H	2.559590	1.786475	1.142199
O	-4.089354	0.237216	-1.528683
H	-3.847021	-0.681623	-1.295935
H	-3.911257	0.297678	-2.472291
O	3.351333	-1.157622	0.445890
H	3.364337	-0.700756	-0.426311
H	4.169223	-1.661325	0.497145
O	-2.154575	0.511295	2.304316
H	-1.230904	0.439468	2.611891
H	-2.065387	0.805086	1.374582
O	0.039229	2.669542	-1.664185
H	-0.688179	2.216945	-1.179131
H	-0.370699	3.397169	-2.140589
O	-1.749830	1.129315	-0.362235
H	-2.613550	0.957643	-0.798987
H	-1.243514	0.302759	-0.540387
O	-2.715942	-2.097585	1.894347
H	-1.857037	-2.524172	1.980104
H	-2.530935	-1.140873	2.062889
O	2.547023	2.706040	-0.398037
H	1.642574	2.784704	-0.751533
H	2.933968	1.986719	-0.926033
O	0.850575	0.249057	-2.899494
H	0.369131	-0.354187	-2.300231
H	-1.347050	-1.722764	-1.029790
H	0.557690	1.134734	-2.616220
H	-0.031365	-1.551114	-0.183735

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	0.989600
O1	H40	0.976398
H2	O10	0.977274
H3	O12	0.962199
O4	H5	0.962906
O4	H8	0.990519
O6	H7	0.961965
O6	H9	0.992208
O10	H11	0.977050
O12	H13	0.992422
O14	H15	0.973865
O14	H16	0.981476
O17	H19	0.962170
O17	H18	0.978347
O20	H21	0.984698
O20	H22	0.961919
O23	H25	0.979118
O23	H24	0.976181
O26	H27	0.984502
O26	H28	0.961479
O29	H31	0.985540
O29	H30	0.982973
O32	H34	0.988904
O32	H33	0.962834
O35	H37	0.972589
O35	H36	0.974256
O38	H39	0.977143
O38	H41	0.974910

Solvation input


CPCM Dielectric	-0.09508052Eh
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	-1068.05194788	Eh
Nuclear Repulsion	1284.15845317	Eh
Electronic Energy	-2352.21040105	Eh
One Electron Energy	-4033.89765830	Eh
Two Electron Energy	1681.68725725	Eh
Potential Energy	-2129.33061145	Eh
Kinetic Energy	1061.27866357	Eh
Virial Ratio	2.00638219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36703	0.00885	1.37588
y	-1.81879	-0.16996	-1.98876
z	-1.99196	-0.27497	-2.26693
μ [Debye]			8.42528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05194788	Eh
Dispersion correction	-0.01851715	Eh
Final Single Point Energy	-1067.93407407	Eh
CPCM Dielectric	-0.09508052	Eh
Nuclear Repulsion	1284.15845317	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF228_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496917
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