/15H2O/14H2O/water CONF157

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF157_orca
O	-0.270539	-1.216971	-1.327497
H	0.055293	-1.510254	2.063423
H	4.103864	3.290336	0.039528
O	-3.956909	-2.641061	-0.788718
H	-3.896306	-3.009282	-1.675596
O	1.430448	1.835116	0.877538
H	1.257266	1.635642	-0.070718
H	-3.193000	-3.034982	-0.308794
H	1.500255	0.948904	1.294154
O	-0.859663	-1.800293	2.237474
H	-1.401231	-1.000006	2.102200
O	4.093782	2.428186	0.466303
H	3.153326	2.288322	0.706086
O	1.699822	-0.742758	1.803288
H	2.216451	-1.091326	1.033131
H	2.281272	-0.828703	2.565738
O	-2.760649	-0.197520	-0.899896
H	-3.288465	-1.027650	-0.930855
H	-2.692215	0.021115	0.053683
O	3.722819	0.683385	-1.662118
H	3.962803	1.290476	-0.931612
H	2.822717	0.956047	-1.894187
O	-2.386831	0.468073	1.734949
H	-3.184338	0.645867	2.243526
H	-1.939968	1.344324	1.605305
O	-1.715577	2.392168	-1.610456
H	-2.208198	1.558106	-1.546777
H	-2.226072	2.950115	-2.205377
O	-1.172418	2.773903	1.175217
H	-0.233821	2.495566	1.166699
H	-1.413755	2.795859	0.232596
O	-1.752589	-3.651277	0.471360
H	-1.132914	-3.598863	-0.263961
H	-1.426140	-2.972868	1.109407
O	3.066082	-1.603262	-0.332585
H	3.326526	-0.785696	-0.818588
H	2.402972	-2.016504	-0.894616
O	0.868858	1.225490	-1.751413
H	0.523887	0.313458	-1.620846
H	-1.185518	-0.876494	-1.188490
H	0.067983	1.763226	-1.877809
H	0.020035	-1.472514	-0.446473

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	0.986121
O1	H42	0.962257
H2	O10	0.975480
H3	O12	0.962051
O4	H5	0.962191
O4	H8	0.984407
O6	H9	0.981740
O6	H7	0.984363
O10	H11	0.975733
O12	H13	0.980569
O14	H15	0.990731
O14	H16	0.962705
O17	H19	0.980713
O17	H18	0.984207
O20	H22	0.968702
O20	H21	0.979689
O23	H25	0.992124
O23	H24	0.962434
O26	H28	0.962206
O26	H27	0.970768
O29	H30	0.979034
O29	H31	0.973273
O32	H33	0.963038
O32	H34	0.986870
O35	H37	0.962477
O35	H36	0.986126
O38	H41	0.972901
O38	H39	0.983796

Solvation input


CPCM Dielectric	-0.10614775Eh
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	-1068.04608369	Eh
Nuclear Repulsion	1278.48965690	Eh
Electronic Energy	-2346.53574059	Eh
One Electron Energy	-4020.56229382	Eh
Two Electron Energy	1674.02655323	Eh
Potential Energy	-2129.31592856	Eh
Kinetic Energy	1061.26984487	Eh
Virial Ratio	2.00638503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44877	-0.13812	-1.58689
y	0.97042	0.19470	1.16512
z	-1.03722	0.03628	-1.00093
μ [Debye]			5.61363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04608369	Eh
Dispersion correction	-0.01886153	Eh
Final Single Point Energy	-1067.93352359	Eh
CPCM Dielectric	-0.10614775	Eh
Nuclear Repulsion	1278.4896569	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF157_orca
O	-0.268504	-1.217677	-1.328631
H	0.055069	-1.510034	2.065653
H	4.101710	3.290059	0.038996
O	-3.956222	-2.637783	-0.789333
H	-3.894518	-3.005503	-1.676277
O	1.429135	1.834614	0.876334
H	1.257201	1.635828	-0.072288
H	-3.194597	-3.033897	-0.307557
H	1.498626	0.948159	1.292346
O	-0.860248	-1.800827	2.237072
H	-1.401080	-0.999697	2.103737
O	4.092727	2.428958	0.468107
H	3.152092	2.286971	0.706188
O	1.698540	-0.743687	1.801409
H	2.214946	-1.094591	1.031880
H	2.279085	-0.829781	2.564618
O	-2.757038	-0.197364	-0.897979
H	-3.288556	-1.025296	-0.928795
H	-2.689776	0.022454	0.055492
O	3.723803	0.683113	-1.660306
H	3.962023	1.290812	-0.929590
H	2.824519	0.956639	-1.894852
O	-2.385500	0.468596	1.736762
H	-3.184864	0.646114	2.242062
H	-1.940504	1.345691	1.605937
O	-1.717960	2.391179	-1.610837
H	-2.207445	1.555237	-1.544747
H	-2.231743	2.946161	-2.205638
O	-1.172349	2.774103	1.174796
H	-0.233818	2.495326	1.165162
H	-1.414804	2.795150	0.232406
O	-1.753521	-3.648378	0.470651
H	-1.135101	-3.596967	-0.264523
H	-1.422684	-2.972508	1.108428
O	3.067050	-1.603834	-0.332175
H	3.326554	-0.785960	-0.818206
H	2.405010	-2.018264	-0.894553
O	0.868569	1.226235	-1.753177
H	0.525627	0.313341	-1.623066
H	-1.182938	-0.876969	-1.186673
H	0.066114	1.762432	-1.876607
H	0.024722	-1.472769	-0.447989

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	0.986115
O1	H42	0.962592
H2	O10	0.975577
H3	O12	0.962139
O4	H5	0.962130
O4	H8	0.984422
O6	H9	0.981681
O6	H7	0.984358
O10	H11	0.975749
O12	H13	0.980631
O14	H15	0.990951
O14	H16	0.962773
O17	H19	0.980791
O17	H18	0.984344
O20	H22	0.968783
O20	H21	0.979792
O23	H25	0.992186
O23	H24	0.962197
O26	H28	0.962167
O26	H27	0.970960
O29	H30	0.979107
O29	H31	0.973307
O32	H33	0.962064
O32	H34	0.986414
O35	H37	0.962454
O35	H36	0.986147
O38	H41	0.972973
O38	H39	0.983826

Solvation input


CPCM Dielectric	-0.10608748Eh
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	-1068.04614136	Eh
Nuclear Repulsion	1278.67289995	Eh
Electronic Energy	-2346.71904132	Eh
One Electron Energy	-4020.92729908	Eh
Two Electron Energy	1674.20825777	Eh
Potential Energy	-2129.31853474	Eh
Kinetic Energy	1061.27239337	Eh
Virial Ratio	2.00638267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45338	-0.13732	-1.59070
y	0.96025	0.19356	1.15380
z	-1.03532	0.03648	-0.99884
μ [Debye]			5.60307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04614136	Eh
Dispersion correction	-0.01886672	Eh
Final Single Point Energy	-1067.93353566	Eh
CPCM Dielectric	-0.10608748	Eh
Nuclear Repulsion	1278.67289995	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF157_orca
O	-0.268504	-1.217677	-1.328631
H	0.055069	-1.510034	2.065653
H	4.101710	3.290059	0.038996
O	-3.956222	-2.637783	-0.789333
H	-3.894518	-3.005503	-1.676277
O	1.429135	1.834614	0.876334
H	1.257201	1.635828	-0.072288
H	-3.194597	-3.033897	-0.307557
H	1.498626	0.948159	1.292346
O	-0.860248	-1.800827	2.237072
H	-1.401080	-0.999697	2.103737
O	4.092727	2.428958	0.468107
H	3.152092	2.286971	0.706188
O	1.698540	-0.743687	1.801409
H	2.214946	-1.094591	1.031880
H	2.279085	-0.829781	2.564618
O	-2.757038	-0.197364	-0.897979
H	-3.288556	-1.025296	-0.928795
H	-2.689776	0.022454	0.055492
O	3.723803	0.683113	-1.660306
H	3.962023	1.290812	-0.929590
H	2.824519	0.956639	-1.894852
O	-2.385500	0.468596	1.736762
H	-3.184864	0.646114	2.242062
H	-1.940504	1.345691	1.605937
O	-1.717960	2.391179	-1.610837
H	-2.207445	1.555237	-1.544747
H	-2.231743	2.946161	-2.205638
O	-1.172349	2.774103	1.174796
H	-0.233818	2.495326	1.165162
H	-1.414804	2.795150	0.232406
O	-1.753521	-3.648378	0.470651
H	-1.135101	-3.596967	-0.264523
H	-1.422684	-2.972508	1.108428
O	3.067050	-1.603834	-0.332175
H	3.326554	-0.785960	-0.818206
H	2.405010	-2.018264	-0.894553
O	0.868569	1.226235	-1.753177
H	0.525627	0.313341	-1.623066
H	-1.182938	-0.876969	-1.186673
H	0.066114	1.762432	-1.876607
H	0.024722	-1.472769	-0.447989

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	0.986115
O1	H42	0.962592
H2	O10	0.975577
H3	O12	0.962139
O4	H5	0.962130
O4	H8	0.984422
O6	H9	0.981681
O6	H7	0.984358
O10	H11	0.975749
O12	H13	0.980631
O14	H15	0.990951
O14	H16	0.962773
O17	H19	0.980791
O17	H18	0.984344
O20	H22	0.968783
O20	H21	0.979792
O23	H25	0.992186
O23	H24	0.962197
O26	H28	0.962167
O26	H27	0.970960
O29	H30	0.979107
O29	H31	0.973307
O32	H33	0.962064
O32	H34	0.986414
O35	H37	0.962454
O35	H36	0.986147
O38	H41	0.972973
O38	H39	0.983826

Solvation input


CPCM Dielectric	-0.10608150Eh
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	-1068.04612667	Eh
Nuclear Repulsion	1278.67289995	Eh
Electronic Energy	-2346.71902663	Eh
One Electron Energy	-4020.92675132	Eh
Two Electron Energy	1674.20772469	Eh
Potential Energy	-2129.31788059	Eh
Kinetic Energy	1061.27175391	Eh
Virial Ratio	2.00638326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45338	-0.13674	-1.59012
y	0.96025	0.19331	1.15355
z	-1.03532	0.03657	-0.99875
μ [Debye]			5.60157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04612667	Eh
Dispersion correction	-0.01886672	Eh
Final Single Point Energy	-1067.93352097	Eh
CPCM Dielectric	-0.1060815	Eh
Nuclear Repulsion	1278.67289995	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF157_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496897
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