/15H2O/14H2O/water CONF107

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF107_orca
O	1.737537	0.721739	-3.562479
H	-0.633197	1.572633	3.150388
H	-1.515733	-2.197607	1.634609
O	1.433580	-1.859869	-2.453476
H	2.055379	-1.716869	-1.692145
O	-0.716900	1.842950	-3.394529
H	-0.539314	2.752454	-3.135762
H	1.755277	-2.641704	-2.913850
H	0.176727	1.431938	-3.480935
O	-0.793835	2.358343	2.575652
H	-0.662760	3.132685	3.131045
O	-0.820387	-2.719021	1.191940
H	-0.940781	-2.535902	0.240086
O	3.073781	-1.291611	-0.426032
H	2.492198	-1.298481	0.360379
H	3.169705	-0.344149	-0.631524
O	-3.014927	1.262588	1.175367
H	-2.356372	1.780549	1.670644
H	-2.581455	1.088276	0.318390
O	1.253647	-1.013592	1.703490
H	0.534586	-1.658047	1.508821
H	0.978682	-0.188417	1.249738
O	-1.039855	-1.998851	-1.462489
H	-1.605275	-2.490915	-2.066227
H	-0.135692	-2.010358	-1.861214
O	-1.535062	0.661433	-1.111252
H	-1.416656	-0.299274	-1.270045
H	-1.306135	1.106943	-1.961855
O	-0.423207	0.018249	3.896267
H	-1.239197	-0.391936	3.548985
H	0.269052	-0.342125	3.317502
O	0.582973	1.340997	0.415161
H	-0.185526	1.091087	-0.152159
H	0.202634	1.866103	1.147134
O	2.816731	1.465546	-1.099195
H	3.411587	2.182829	-0.860637
H	2.027880	1.559930	-0.521381
O	-2.610599	-1.033767	2.515961
H	-2.828876	-0.218059	2.000460
H	1.613861	-0.212682	-3.314327
H	-3.430405	-1.314439	2.933838
H	2.172467	1.104314	-2.777999

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	0.974689
O1	H42	0.975160
H2	O10	0.986644
H3	O12	0.975364
O4	H8	0.962652
O4	H5	0.993332
O6	H7	0.962130
O6	H9	0.987404
O10	H11	0.961898
O12	H13	0.976757
O14	H15	0.978125
O14	H16	0.974224
O17	H18	0.973282
O17	H19	0.976060
O20	H21	0.985021
O20	H22	0.981025
O23	H24	0.962458
O23	H25	0.988243
O26	H28	0.987123
O26	H27	0.980914
O29	H30	0.977086
O29	H31	0.971628
O32	H33	0.987369
O32	H34	0.977844
O35	H36	0.961904
O35	H37	0.982376
O38	H39	0.989326
O38	H41	0.962019

Solvation input


CPCM Dielectric	-0.09160148Eh
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	-1068.05979105	Eh
Nuclear Repulsion	1302.65856372	Eh
Electronic Energy	-2370.71835477	Eh
One Electron Energy	-4070.36303001	Eh
Two Electron Energy	1699.64467524	Eh
Potential Energy	-2129.32786437	Eh
Kinetic Energy	1061.26807333	Eh
Virial Ratio	2.00639963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33652	-0.05213	-0.38865
y	1.08083	0.05737	1.13820
z	-0.29700	-0.29822	-0.59522
μ [Debye]			3.41096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05979105	Eh
Dispersion correction	-0.01913294	Eh
Final Single Point Energy	-1067.93869373	Eh
CPCM Dielectric	-0.09160148	Eh
Nuclear Repulsion	1302.65856372	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF107_orca
O	1.738124	0.724191	-3.560589
H	-0.639089	1.572673	3.151978
H	-1.514879	-2.194954	1.633356
O	1.433376	-1.859057	-2.453519
H	2.056431	-1.716353	-1.693297
O	-0.717936	1.842557	-3.392696
H	-0.541930	2.752561	-3.134369
H	1.755432	-2.639693	-2.915707
H	0.176550	1.433328	-3.479347
O	-0.790489	2.357258	2.573422
H	-0.657378	3.132831	3.126892
O	-0.820931	-2.719690	1.192401
H	-0.940360	-2.537689	0.240259
O	3.075257	-1.292470	-0.426338
H	2.491674	-1.301994	0.358675
H	3.170771	-0.344355	-0.627912
O	-3.014857	1.263767	1.174198
H	-2.355801	1.781869	1.668733
H	-2.581074	1.087649	0.317740
O	1.255066	-1.014603	1.703373
H	0.535816	-1.660275	1.511561
H	0.976074	-0.189252	1.251619
O	-1.040140	-2.001601	-1.462894
H	-1.605277	-2.490618	-2.069281
H	-0.135898	-2.010926	-1.861450
O	-1.536781	0.658289	-1.111515
H	-1.417962	-0.302438	-1.270267
H	-1.307546	1.103739	-1.962111
O	-0.424152	0.018411	3.897105
H	-1.239937	-0.392336	3.549778
H	0.268405	-0.342371	3.318836
O	0.583519	1.338535	0.414155
H	-0.186656	1.097090	-0.155318
H	0.207044	1.864634	1.146840
O	2.818939	1.464211	-1.096603
H	3.407124	2.187533	-0.859515
H	2.025395	1.558034	-0.525010
O	-2.609713	-1.032139	2.515521
H	-2.828119	-0.216512	1.999922
H	1.614401	-0.210640	-3.313867
H	-3.428796	-1.310384	2.936404
H	2.172459	1.105084	-2.774811

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	0.974725
O1	H42	0.975281
H2	O10	0.986520
H3	O12	0.975373
O4	H8	0.962668
O4	H5	0.993227
O6	H7	0.962194
O6	H9	0.987462
O10	H11	0.962061
O12	H13	0.976710
O14	H15	0.978215
O14	H16	0.974001
O17	H18	0.973319
O17	H19	0.976066
O20	H21	0.985396
O20	H22	0.981388
O23	H24	0.962405
O23	H25	0.988224
O26	H28	0.987162
O26	H27	0.980977
O29	H30	0.977166
O29	H31	0.971696
O32	H33	0.987808
O32	H34	0.977415
O35	H36	0.961960
O35	H37	0.982463
O38	H39	0.989339
O38	H41	0.962008

Solvation input


CPCM Dielectric	-0.09163522Eh
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	-1068.05979334	Eh
Nuclear Repulsion	1302.64918692	Eh
Electronic Energy	-2370.70898026	Eh
One Electron Energy	-4070.34734908	Eh
Two Electron Energy	1699.63836882	Eh
Potential Energy	-2129.32552739	Eh
Kinetic Energy	1061.26573405	Eh
Virial Ratio	2.00640185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35100	-0.05388	-0.40488
y	1.09948	0.05835	1.15783
z	-0.30107	-0.29778	-0.59885
μ [Debye]			3.46945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05979334	Eh
Dispersion correction	-0.0191317	Eh
Final Single Point Energy	-1067.93870693	Eh
CPCM Dielectric	-0.09163522	Eh
Nuclear Repulsion	1302.64918692	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF107_orca
O	1.738124	0.724191	-3.560589
H	-0.639089	1.572673	3.151978
H	-1.514879	-2.194954	1.633356
O	1.433376	-1.859057	-2.453519
H	2.056431	-1.716353	-1.693297
O	-0.717936	1.842557	-3.392696
H	-0.541930	2.752561	-3.134369
H	1.755432	-2.639693	-2.915707
H	0.176550	1.433328	-3.479347
O	-0.790489	2.357258	2.573422
H	-0.657378	3.132831	3.126892
O	-0.820931	-2.719690	1.192401
H	-0.940360	-2.537689	0.240259
O	3.075257	-1.292470	-0.426338
H	2.491674	-1.301994	0.358675
H	3.170771	-0.344355	-0.627912
O	-3.014857	1.263767	1.174198
H	-2.355801	1.781869	1.668733
H	-2.581074	1.087649	0.317740
O	1.255066	-1.014603	1.703373
H	0.535816	-1.660275	1.511561
H	0.976074	-0.189252	1.251619
O	-1.040140	-2.001601	-1.462894
H	-1.605277	-2.490618	-2.069281
H	-0.135898	-2.010926	-1.861450
O	-1.536781	0.658289	-1.111515
H	-1.417962	-0.302438	-1.270267
H	-1.307546	1.103739	-1.962111
O	-0.424152	0.018411	3.897105
H	-1.239937	-0.392336	3.549778
H	0.268405	-0.342371	3.318836
O	0.583519	1.338535	0.414155
H	-0.186656	1.097090	-0.155318
H	0.207044	1.864634	1.146840
O	2.818939	1.464211	-1.096603
H	3.407124	2.187533	-0.859515
H	2.025395	1.558034	-0.525010
O	-2.609713	-1.032139	2.515521
H	-2.828119	-0.216512	1.999922
H	1.614401	-0.210640	-3.313867
H	-3.428796	-1.310384	2.936404
H	2.172459	1.105084	-2.774811

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	0.974725
O1	H42	0.975281
H2	O10	0.986520
H3	O12	0.975373
O4	H8	0.962668
O4	H5	0.993227
O6	H7	0.962194
O6	H9	0.987462
O10	H11	0.962061
O12	H13	0.976710
O14	H15	0.978215
O14	H16	0.974001
O17	H18	0.973319
O17	H19	0.976066
O20	H21	0.985396
O20	H22	0.981388
O23	H24	0.962405
O23	H25	0.988224
O26	H28	0.987162
O26	H27	0.980977
O29	H30	0.977166
O29	H31	0.971696
O32	H33	0.987808
O32	H34	0.977415
O35	H36	0.961960
O35	H37	0.982463
O38	H39	0.989339
O38	H41	0.962008

Solvation input


CPCM Dielectric	-0.09163500Eh
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	-1068.05980364	Eh
Nuclear Repulsion	1302.64918692	Eh
Electronic Energy	-2370.70899056	Eh
One Electron Energy	-4070.34789014	Eh
Two Electron Energy	1699.63889957	Eh
Potential Energy	-2129.32623209	Eh
Kinetic Energy	1061.26642845	Eh
Virial Ratio	2.00640120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35100	-0.05398	-0.40498
y	1.09948	0.05818	1.15766
z	-0.30107	-0.29757	-0.59865
μ [Debye]			3.46893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05980364	Eh
Dispersion correction	-0.0191317	Eh
Final Single Point Energy	-1067.93871724	Eh
CPCM Dielectric	-0.091635	Eh
Nuclear Repulsion	1302.64918692	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496885
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