/15H2O/14H2O/water CONF198

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF198_orca
O	1.278314	-1.148025	-4.078717
H	0.737472	-3.470820	-0.408118
H	0.998204	-1.433187	-1.089706
O	-1.550195	1.395018	-2.166340
H	-1.716836	0.474930	-1.879276
O	1.052697	1.388815	-3.067056
H	1.140577	0.500495	-3.478281
H	-0.632689	1.392450	-2.515906
H	1.484076	1.290314	-2.212039
O	0.791782	-4.125505	0.320897
H	1.734316	-4.230438	0.481586
O	0.608467	-2.174998	-1.602306
H	-0.350823	-1.959831	-1.581439
O	0.671337	1.986018	3.108684
H	0.944611	2.501177	2.322601
H	-0.264200	1.776960	2.919705
O	-0.075897	-2.520174	2.384442
H	0.246638	-3.108298	1.669444
H	0.585777	-1.810065	2.448285
O	1.737231	-0.353934	2.439153
H	2.654423	-0.388399	2.728903
H	1.375402	0.512026	2.765114
O	-1.424474	2.888853	-0.013559
H	-1.496808	2.336530	-0.842432
H	-2.002374	3.647766	-0.142819
O	1.343794	0.074986	-0.196911
H	1.559636	-0.101455	0.747888
H	0.445147	0.421462	-0.172139
O	-1.879602	1.377127	2.157170
H	-2.639943	1.713236	2.642293
H	-1.799767	1.948125	1.356417
O	-2.203517	-1.240063	1.278407
H	-2.110795	-0.316597	1.583928
H	-1.438751	-1.717118	1.676276
O	1.232299	3.243472	0.661246
H	0.297033	3.205333	0.374796
H	1.626807	2.468600	0.246773
O	-1.931948	-1.228730	-1.330817
H	-2.689431	-1.693030	-1.700407
H	2.227387	-1.280669	-4.166398
H	-2.054878	-1.240652	-0.339540
H	1.047410	-1.596433	-3.237793

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	0.980581
O1	H40	0.962300
H2	O10	0.981338
H3	O12	0.982312
O4	H5	0.978129
O4	H8	0.981845
O6	H7	0.982823
O6	H9	0.962728
O10	H11	0.961874
O12	H13	0.983346
O14	H15	0.978772
O14	H16	0.977061
O17	H19	0.972699
O17	H18	0.980378
O20	H21	0.962488
O20	H22	0.993508
O23	H24	0.998661
O23	H25	0.962614
O26	H27	0.985071
O26	H28	0.963445
O29	H31	0.986721
O29	H30	0.962513
O32	H33	0.977103
O32	H34	0.985266
O35	H37	0.963250
O35	H36	0.978893
O38	H41	0.998941
O38	H39	0.962264

Solvation input


CPCM Dielectric	-0.11225795Eh
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	-1068.04940857	Eh
Nuclear Repulsion	1289.62568764	Eh
Electronic Energy	-2357.67509621	Eh
One Electron Energy	-4042.90356078	Eh
Two Electron Energy	1685.22846457	Eh
Potential Energy	-2129.34639400	Eh
Kinetic Energy	1061.29698543	Eh
Virial Ratio	2.00636243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50528	-0.05842	0.44686
y	0.59655	0.18654	0.78309
z	0.34054	-0.03970	0.30084
μ [Debye]			2.41594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04940857	Eh
Dispersion correction	-0.01884439	Eh
Final Single Point Energy	-1067.93739493	Eh
CPCM Dielectric	-0.11225795	Eh
Nuclear Repulsion	1289.62568764	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF198_orca
O	1.274812	-1.146723	-4.077935
H	0.744197	-3.467539	-0.406559
H	0.998235	-1.427907	-1.091594
O	-1.551181	1.394113	-2.166055
H	-1.715941	0.473298	-1.879953
O	1.050909	1.390731	-3.067428
H	1.139680	0.501640	-3.476732
H	-0.633477	1.392796	-2.515469
H	1.487651	1.296428	-2.213860
O	0.792962	-4.124047	0.321157
H	1.734887	-4.230324	0.485312
O	0.608317	-2.172515	-1.600267
H	-0.351387	-1.958332	-1.578069
O	0.670467	1.987237	3.108787
H	0.946337	2.498144	2.320839
H	-0.265289	1.779494	2.918940
O	-0.077073	-2.520999	2.385342
H	0.248133	-3.106603	1.669247
H	0.582957	-1.808902	2.449211
O	1.733205	-0.353492	2.438086
H	2.650038	-0.391565	2.728560
H	1.373714	0.513031	2.765169
O	-1.422568	2.887282	-0.014016
H	-1.498310	2.332979	-0.841351
H	-1.998944	3.647388	-0.142649
O	1.343675	0.080728	-0.196974
H	1.553071	-0.104270	0.747874
H	0.441925	0.420622	-0.175933
O	-1.879196	1.376296	2.157309
H	-2.640676	1.713093	2.640233
H	-1.797861	1.947897	1.357078
O	-2.201888	-1.239508	1.278268
H	-2.108999	-0.315892	1.583564
H	-1.436910	-1.716603	1.675905
O	1.238569	3.237360	0.655499
H	0.301519	3.204449	0.374332
H	1.624290	2.453265	0.249272
O	-1.931695	-1.228918	-1.331150
H	-2.688583	-1.695052	-1.699920
H	2.223832	-1.277043	-4.169389
H	-2.053380	-1.242555	-0.339842
H	1.048206	-1.594407	-3.235496

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	0.980548
O1	H40	0.962282
H2	O10	0.981301
H3	O12	0.982459
O4	H5	0.978213
O4	H8	0.981974
O6	H7	0.982798
O6	H9	0.963439
O10	H11	0.962011
O12	H13	0.983564
O14	H15	0.978771
O14	H16	0.977158
O17	H19	0.973037
O17	H18	0.980552
O20	H21	0.962501
O20	H22	0.993519
O23	H24	0.998735
O23	H25	0.962557
O26	H27	0.985296
O26	H28	0.963911
O29	H31	0.986769
O29	H30	0.962548
O32	H33	0.977190
O32	H34	0.985356
O35	H37	0.963642
O35	H36	0.978877
O38	H41	0.998842
O38	H39	0.962368

Solvation input


CPCM Dielectric	-0.11250346Eh
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	-1068.04953852	Eh
Nuclear Repulsion	1290.00759316	Eh
Electronic Energy	-2358.05713167	Eh
One Electron Energy	-4043.64790395	Eh
Two Electron Energy	1685.59077227	Eh
Potential Energy	-2129.34052750	Eh
Kinetic Energy	1061.29098898	Eh
Virial Ratio	2.00636823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50798	-0.05851	0.44946
y	0.58468	0.18199	0.76667
z	0.34749	-0.03997	0.30751
μ [Debye]			2.39033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04953852	Eh
Dispersion correction	-0.0188617	Eh
Final Single Point Energy	-1067.93740545	Eh
CPCM Dielectric	-0.11250346	Eh
Nuclear Repulsion	1290.00759316	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF198_orca
O	1.274812	-1.146723	-4.077935
H	0.744197	-3.467539	-0.406559
H	0.998235	-1.427907	-1.091594
O	-1.551181	1.394113	-2.166055
H	-1.715941	0.473298	-1.879953
O	1.050909	1.390731	-3.067428
H	1.139680	0.501640	-3.476732
H	-0.633477	1.392796	-2.515469
H	1.487651	1.296428	-2.213860
O	0.792962	-4.124047	0.321157
H	1.734887	-4.230324	0.485312
O	0.608317	-2.172515	-1.600267
H	-0.351387	-1.958332	-1.578069
O	0.670467	1.987237	3.108787
H	0.946337	2.498144	2.320839
H	-0.265289	1.779494	2.918940
O	-0.077073	-2.520999	2.385342
H	0.248133	-3.106603	1.669247
H	0.582957	-1.808902	2.449211
O	1.733205	-0.353492	2.438086
H	2.650038	-0.391565	2.728560
H	1.373714	0.513031	2.765169
O	-1.422568	2.887282	-0.014016
H	-1.498310	2.332979	-0.841351
H	-1.998944	3.647388	-0.142649
O	1.343675	0.080728	-0.196974
H	1.553071	-0.104270	0.747874
H	0.441925	0.420622	-0.175933
O	-1.879196	1.376296	2.157309
H	-2.640676	1.713093	2.640233
H	-1.797861	1.947897	1.357078
O	-2.201888	-1.239508	1.278268
H	-2.108999	-0.315892	1.583564
H	-1.436910	-1.716603	1.675905
O	1.238569	3.237360	0.655499
H	0.301519	3.204449	0.374332
H	1.624290	2.453265	0.249272
O	-1.931695	-1.228918	-1.331150
H	-2.688583	-1.695052	-1.699920
H	2.223832	-1.277043	-4.169389
H	-2.053380	-1.242555	-0.339842
H	1.048206	-1.594407	-3.235496

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	0.980548
O1	H40	0.962282
H2	O10	0.981301
H3	O12	0.982459
O4	H5	0.978213
O4	H8	0.981974
O6	H7	0.982798
O6	H9	0.963439
O10	H11	0.962011
O12	H13	0.983564
O14	H15	0.978771
O14	H16	0.977158
O17	H19	0.973037
O17	H18	0.980552
O20	H21	0.962501
O20	H22	0.993519
O23	H24	0.998735
O23	H25	0.962557
O26	H27	0.985296
O26	H28	0.963911
O29	H31	0.986769
O29	H30	0.962548
O32	H33	0.977190
O32	H34	0.985356
O35	H37	0.963642
O35	H36	0.978877
O38	H41	0.998842
O38	H39	0.962368

Solvation input


CPCM Dielectric	-0.11250400Eh
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	-1068.04956677	Eh
Nuclear Repulsion	1290.00759316	Eh
Electronic Energy	-2358.05715993	Eh
One Electron Energy	-4043.64966231	Eh
Two Electron Energy	1685.59250238	Eh
Potential Energy	-2129.34253231	Eh
Kinetic Energy	1061.29296554	Eh
Virial Ratio	2.00636639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50798	-0.05844	0.44954
y	0.58468	0.18202	0.76670
z	0.34749	-0.04011	0.30738
μ [Debye]			2.39036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04956677	Eh
Dispersion correction	-0.0188617	Eh
Final Single Point Energy	-1067.93743371	Eh
CPCM Dielectric	-0.112504	Eh
Nuclear Repulsion	1290.00759316	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF198_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496909
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