/15H2O/14H2O/water CONF174

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF174_orca
O	0.174299	-0.293875	-1.363668
H	1.424867	-1.785695	0.953576
H	1.938045	-0.516843	-1.849659
O	-3.074701	-2.988529	-0.982873
H	-2.612589	-3.819350	-1.123742
O	0.952228	0.730194	2.673171
H	0.962385	0.531879	3.614895
H	-2.767360	-2.671720	-0.100184
H	1.900971	0.837958	2.408061
O	0.508842	-1.489263	1.111903
H	0.605012	-0.716743	1.708061
O	2.914195	-0.513605	-1.874534
H	3.140801	0.386412	-1.584756
O	3.491724	0.845247	1.817310
H	3.548342	-0.071552	1.496753
H	3.429141	1.371061	0.995262
O	-3.794609	0.948451	-1.610687
H	-4.603103	0.424994	-1.629985
H	-3.489842	0.883284	-0.680702
O	3.239594	-1.718261	0.551975
H	3.187630	-1.351022	-0.360565
H	3.840977	-2.467400	0.501588
O	-2.919736	0.646300	0.982770
H	-3.630818	0.899799	1.580312
H	-2.178797	1.283103	1.172835
O	-2.083241	-1.007417	-2.591237
H	-2.671034	-0.270026	-2.327182
H	-2.417051	-1.763954	-2.060988
O	-0.948710	2.358443	1.459048
H	-0.301737	1.847870	1.981883
H	-0.512119	2.453630	0.589492
O	-2.240145	-2.017828	1.395320
H	-1.270905	-2.005870	1.323682
H	-2.492732	-1.076942	1.300178
O	3.164594	2.069887	-0.641619
H	3.628586	2.852248	-0.954467
H	2.206989	2.262350	-0.749574
O	0.465967	2.304776	-0.917120
H	0.296017	1.348619	-1.124238
H	-0.654426	-0.588482	-1.821848
H	0.168062	2.796083	-1.689750
H	0.189271	-0.729371	-0.485456

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	0.980376
O1	H40	0.991719
H2	O10	0.975726
H3	O12	0.976472
O4	H8	0.986897
O4	H5	0.961070
O6	H7	0.962432
O6	H9	0.990964
O10	H11	0.980531
O12	H13	0.972292
O14	H16	0.977834
O14	H15	0.972873
O17	H19	0.980817
O17	H18	0.963349
O20	H21	0.985035
O20	H22	0.961982
O23	H25	0.995306
O23	H24	0.962785
O26	H27	0.979271
O26	H28	0.982314
O29	H30	0.976020
O29	H31	0.977650
O32	H33	0.971957
O32	H34	0.978835
O35	H37	0.982702
O35	H36	0.961900
O38	H39	0.992984
O38	H41	0.962854

Solvation input


CPCM Dielectric	-0.09337009Eh
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	-1068.05210505	Eh
Nuclear Repulsion	1283.27482267	Eh
Electronic Energy	-2351.32692772	Eh
One Electron Energy	-4032.16206148	Eh
Two Electron Energy	1680.83513377	Eh
Potential Energy	-2129.33727949	Eh
Kinetic Energy	1061.28517443	Eh
Virial Ratio	2.00637617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96885	0.35316	1.32201
y	0.49549	0.43884	0.93433
z	0.88560	0.27208	1.15768
μ [Debye]			5.05870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05210505	Eh
Dispersion correction	-0.01845675	Eh
Final Single Point Energy	-1067.93550422	Eh
CPCM Dielectric	-0.09337009	Eh
Nuclear Repulsion	1283.27482267	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF174_orca
O	0.175033	-0.293563	-1.362067
H	1.424450	-1.784669	0.953729
H	1.936340	-0.515842	-1.848607
O	-3.076670	-2.995731	-0.982526
H	-2.593309	-3.814412	-1.127540
O	0.953095	0.729997	2.673968
H	0.964453	0.531946	3.615721
H	-2.771028	-2.672901	-0.101749
H	1.901621	0.837684	2.407239
O	0.508531	-1.487413	1.111668
H	0.605107	-0.715909	1.709232
O	2.912693	-0.515046	-1.870561
H	3.140366	0.385636	-1.583287
O	3.489327	0.843704	1.814762
H	3.545799	-0.073135	1.493966
H	3.426744	1.369735	0.992756
O	-3.788926	0.946724	-1.609083
H	-4.606664	0.439430	-1.632019
H	-3.492542	0.879051	-0.676874
O	3.237323	-1.718592	0.551918
H	3.188455	-1.348196	-0.359753
H	3.839439	-2.467160	0.501548
O	-2.920459	0.648239	0.982569
H	-3.632160	0.902882	1.578876
H	-2.179336	1.284577	1.172916
O	-2.081747	-1.009358	-2.585794
H	-2.671368	-0.272204	-2.325532
H	-2.417131	-1.766565	-2.057451
O	-0.946628	2.356768	1.459880
H	-0.299955	1.845084	1.982109
H	-0.510482	2.452123	0.590042
O	-2.240208	-2.016103	1.391259
H	-1.271023	-2.003623	1.319233
H	-2.493156	-1.075638	1.296292
O	3.163067	2.068549	-0.644046
H	3.627651	2.851705	-0.954559
H	2.205465	2.262004	-0.750842
O	0.465261	2.303756	-0.917690
H	0.295696	1.347047	-1.124020
H	-0.654136	-0.588480	-1.819710
H	0.165768	2.794371	-1.690139
H	0.189991	-0.727907	-0.483157

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	0.980490
O1	H40	0.991935
H2	O10	0.975814
H3	O12	0.976600
O4	H8	0.986613
O4	H5	0.961720
O6	H7	0.962420
O6	H9	0.991182
O10	H11	0.980626
O12	H13	0.972414
O14	H16	0.977916
O14	H15	0.972981
O17	H19	0.980529
O17	H18	0.962584
O20	H21	0.985254
O20	H22	0.961995
O23	H25	0.995199
O23	H24	0.962779
O26	H27	0.979176
O26	H28	0.982340
O29	H30	0.976079
O29	H31	0.977719
O32	H33	0.971938
O32	H34	0.978507
O35	H37	0.982767
O35	H36	0.962076
O38	H39	0.993286
O38	H41	0.962848

Solvation input


CPCM Dielectric	-0.09331041Eh
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	-1068.05228526	Eh
Nuclear Repulsion	1283.81095810	Eh
Electronic Energy	-2351.86324336	Eh
One Electron Energy	-4033.24201053	Eh
Two Electron Energy	1681.37876717	Eh
Potential Energy	-2129.34099385	Eh
Kinetic Energy	1061.28870859	Eh
Virial Ratio	2.00637298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97026	0.35236	1.32262
y	0.52670	0.43927	0.96597
z	0.87390	0.27105	1.14495
μ [Debye]			5.07935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05228526	Eh
Dispersion correction	-0.01847318	Eh
Final Single Point Energy	-1067.93552236	Eh
CPCM Dielectric	-0.09331041	Eh
Nuclear Repulsion	1283.8109581	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF174_orca
O	0.175033	-0.293563	-1.362067
H	1.424450	-1.784669	0.953729
H	1.936340	-0.515842	-1.848607
O	-3.076670	-2.995731	-0.982526
H	-2.593309	-3.814412	-1.127540
O	0.953095	0.729997	2.673968
H	0.964453	0.531946	3.615721
H	-2.771028	-2.672901	-0.101749
H	1.901621	0.837684	2.407239
O	0.508531	-1.487413	1.111668
H	0.605107	-0.715909	1.709232
O	2.912693	-0.515046	-1.870561
H	3.140366	0.385636	-1.583287
O	3.489327	0.843704	1.814762
H	3.545799	-0.073135	1.493966
H	3.426744	1.369735	0.992756
O	-3.788926	0.946724	-1.609083
H	-4.606664	0.439430	-1.632019
H	-3.492542	0.879051	-0.676874
O	3.237323	-1.718592	0.551918
H	3.188455	-1.348196	-0.359753
H	3.839439	-2.467160	0.501548
O	-2.920459	0.648239	0.982569
H	-3.632160	0.902882	1.578876
H	-2.179336	1.284577	1.172916
O	-2.081747	-1.009358	-2.585794
H	-2.671368	-0.272204	-2.325532
H	-2.417131	-1.766565	-2.057451
O	-0.946628	2.356768	1.459880
H	-0.299955	1.845084	1.982109
H	-0.510482	2.452123	0.590042
O	-2.240208	-2.016103	1.391259
H	-1.271023	-2.003623	1.319233
H	-2.493156	-1.075638	1.296292
O	3.163067	2.068549	-0.644046
H	3.627651	2.851705	-0.954559
H	2.205465	2.262004	-0.750842
O	0.465261	2.303756	-0.917690
H	0.295696	1.347047	-1.124020
H	-0.654136	-0.588480	-1.819710
H	0.165768	2.794371	-1.690139
H	0.189991	-0.727907	-0.483157

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	0.980490
O1	H40	0.991935
H2	O10	0.975814
H3	O12	0.976600
O4	H8	0.986613
O4	H5	0.961720
O6	H7	0.962420
O6	H9	0.991182
O10	H11	0.980626
O12	H13	0.972414
O14	H16	0.977916
O14	H15	0.972981
O17	H19	0.980529
O17	H18	0.962584
O20	H21	0.985254
O20	H22	0.961995
O23	H25	0.995199
O23	H24	0.962779
O26	H27	0.979176
O26	H28	0.982340
O29	H30	0.976079
O29	H31	0.977719
O32	H33	0.971938
O32	H34	0.978507
O35	H37	0.982767
O35	H36	0.962076
O38	H39	0.993286
O38	H41	0.962848

Solvation input


CPCM Dielectric	-0.09331061Eh
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	-1068.05228320	Eh
Nuclear Repulsion	1283.81095810	Eh
Electronic Energy	-2351.86324130	Eh
One Electron Energy	-4033.24188072	Eh
Two Electron Energy	1681.37863942	Eh
Potential Energy	-2129.34092524	Eh
Kinetic Energy	1061.28864205	Eh
Virial Ratio	2.00637305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97026	0.35224	1.32250
y	0.52670	0.43913	0.96583
z	0.87390	0.27114	1.14504
μ [Debye]			5.07912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0522832	Eh
Dispersion correction	-0.01847318	Eh
Final Single Point Energy	-1067.9355203	Eh
CPCM Dielectric	-0.09331061	Eh
Nuclear Repulsion	1283.8109581	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF174_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496903
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 )

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