/15H2O/15-agua/water CONF224

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF224_orca
O	-1.275943	-1.714933	1.522089
H	-0.888611	3.190269	0.446662
H	0.829896	1.961897	-2.595506
O	2.317367	1.155709	-2.442843
H	2.197763	0.201394	-2.635768
O	-0.234147	1.429851	3.431242
H	-0.237569	2.046280	4.171074
H	2.452709	1.189788	-1.490022
H	-0.950263	1.741798	2.827621
O	-0.140313	3.591535	-0.029552
H	-0.166037	3.209322	-0.925758
O	-0.067453	2.376557	-2.566486
H	-0.182329	2.832325	-3.405989
O	-0.449472	-2.424571	-2.692629
H	-0.826792	-1.559122	-2.435811
H	-0.402449	-2.922613	-1.850159
O	1.631847	1.985714	1.347200
H	1.131722	1.856634	2.172633
H	1.077534	2.611636	0.832559
O	-0.801885	-1.161580	4.169337
H	-0.596705	-0.225914	3.960951
H	0.057224	-1.571547	4.306937
O	-1.198825	0.039447	-1.669187
H	-0.949205	0.862869	-2.133804
H	-0.485409	-0.074930	-1.001400
O	2.443953	-2.327207	-0.276295
H	3.347372	-2.241754	0.041704
H	2.467546	-2.111344	-1.233173
O	-2.044110	2.294868	1.618233
H	-2.770879	2.804972	1.989694
H	-2.459818	1.507147	1.176609
O	-3.035893	0.143401	0.412897
H	-2.528364	0.184264	-0.422470
H	-2.565143	-0.557834	0.906813
O	0.686683	-0.292734	0.274619
H	1.397730	-0.952067	0.135000
H	1.098676	0.525623	0.643672
O	-0.151256	-3.723639	-0.203137
H	0.776357	-3.459783	-0.117735
H	-0.616138	-3.144140	0.426511
O	2.061248	-1.546954	-2.847336
H	2.527726	-1.959413	-3.581438
H	-1.161788	-1.637957	2.493702
H	1.129665	-1.894046	-2.878345
H	-0.557271	-1.159011	1.149882

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	H43	0.981320
O1	H45	0.981874
H2	O10	0.973521
H3	O12	0.988949
O4	H5	0.980939
O4	H8	0.962988
O6	H7	0.962989
O6	H9	0.987163
O10	H11	0.974645
O12	H13	0.962126
O14	H16	0.979802
O14	H15	0.978431
O17	H18	0.973718
O17	H19	0.981782
O20	H21	0.980303
O20	H22	0.961808
O23	H24	0.977856
O23	H25	0.983862
O26	H28	0.981208
O26	H27	0.961557
O29	H30	0.962488
O29	H31	0.994158
O32	H33	0.978312
O32	H34	0.978412
O35	H36	0.979694
O35	H37	0.987748
O38	H39	0.968184
O38	H40	0.973854
O41	H44	0.994626
O41	H42	0.962616

Solvation input


CPCM Dielectric	-0.10411698Eh
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	-1144.34497190	Eh
Nuclear Repulsion	1468.96723506	Eh
Electronic Energy	-2613.31220696	Eh
One Electron Energy	-4507.50960832	Eh
Two Electron Energy	1894.19740135	Eh
Potential Energy	-2281.41132679	Eh
Kinetic Energy	1137.06635489	Eh
Virial Ratio	2.00640122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21704	0.34695	2.56399
y	1.33495	0.16545	1.50041
z	0.73110	-0.07301	0.65809
μ [Debye]			7.73406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3449719	Eh
Dispersion correction	-0.02113774	Eh
Final Single Point Energy	-1144.21754951	Eh
CPCM Dielectric	-0.10411698	Eh
Nuclear Repulsion	1468.96723506	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF224_orca
O	-1.276058	-1.715911	1.521945
H	-0.889337	3.190140	0.446798
H	0.831657	1.964869	-2.593631
O	2.318677	1.155172	-2.441587
H	2.195667	0.201791	-2.635333
O	-0.234363	1.429260	3.431507
H	-0.239661	2.045314	4.171341
H	2.455481	1.186726	-1.489084
H	-0.949325	1.741833	2.827489
O	-0.140786	3.592756	-0.028531
H	-0.166557	3.211168	-0.924912
O	-0.066100	2.378078	-2.564534
H	-0.181462	2.833390	-3.404219
O	-0.451898	-2.425565	-2.692761
H	-0.827374	-1.559303	-2.436901
H	-0.403058	-2.920602	-1.849428
O	1.633162	1.988618	1.347080
H	1.130491	1.860146	2.171117
H	1.078689	2.613486	0.830566
O	-0.804142	-1.161159	4.168967
H	-0.599999	-0.224762	3.962956
H	0.055764	-1.567398	4.314633
O	-1.197387	0.038827	-1.668815
H	-0.948247	0.863164	-2.131912
H	-0.483080	-0.074566	-1.001801
O	2.445034	-2.326676	-0.278310
H	3.349976	-2.242780	0.037043
H	2.467538	-2.112976	-1.235809
O	-2.044512	2.294100	1.616913
H	-2.772508	2.803788	1.986388
H	-2.459194	1.506428	1.174564
O	-3.036646	0.141846	0.413276
H	-2.528104	0.182676	-0.421289
H	-2.565424	-0.558940	0.907457
O	0.687236	-0.293501	0.275246
H	1.399396	-0.950857	0.133540
H	1.099282	0.523883	0.646171
O	-0.150733	-3.725554	-0.203877
H	0.776691	-3.461493	-0.120392
H	-0.612580	-3.147176	0.428248
O	2.059747	-1.548558	-2.849287
H	2.524554	-1.961196	-3.584102
H	-1.162562	-1.635889	2.493316
H	1.127900	-1.893690	-2.878947
H	-0.556882	-1.158738	1.151726

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	H43	0.981247
O1	H45	0.982201
H2	O10	0.973841
H3	O12	0.988714
O4	H5	0.980614
O4	H8	0.962794
O6	H7	0.962759
O6	H9	0.986768
O10	H11	0.974563
O12	H13	0.962127
O14	H16	0.979111
O14	H15	0.978190
O17	H18	0.973766
O17	H19	0.982185
O20	H21	0.980283
O20	H22	0.962126
O23	H24	0.977784
O23	H25	0.983870
O26	H28	0.981315
O26	H27	0.961980
O29	H30	0.962430
O29	H31	0.994013
O32	H33	0.978152
O32	H34	0.978451
O35	H36	0.979474
O35	H37	0.987666
O38	H39	0.967891
O38	H40	0.973348
O41	H44	0.994150
O41	H42	0.962429

Solvation input


CPCM Dielectric	-0.10428031Eh
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	-1144.34488468	Eh
Nuclear Repulsion	1468.76682276	Eh
Electronic Energy	-2613.11170745	Eh
One Electron Energy	-4507.10223255	Eh
Two Electron Energy	1893.99052510	Eh
Potential Energy	-2281.41374008	Eh
Kinetic Energy	1137.06885539	Eh
Virial Ratio	2.00639893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21846	0.34635	2.56482
y	1.34424	0.16514	1.50938
z	0.73342	-0.07343	0.65999
μ [Debye]			7.74815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34488468	Eh
Dispersion correction	-0.02113251	Eh
Final Single Point Energy	-1144.21753786	Eh
CPCM Dielectric	-0.10428031	Eh
Nuclear Repulsion	1468.76682276	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF224_orca
O	-1.277270	-1.716213	1.525453
H	-0.890942	3.192772	0.448089
H	0.832696	1.966179	-2.591115
O	2.321599	1.154910	-2.438526
H	2.199572	0.202711	-2.635527
O	-0.234666	1.429306	3.430835
H	-0.242730	2.046048	4.169777
H	2.457846	1.181666	-1.485978
H	-0.949601	1.740491	2.827172
O	-0.141976	3.596574	-0.026604
H	-0.167705	3.213553	-0.922273
O	-0.062964	2.382611	-2.559739
H	-0.178115	2.837974	-3.399423
O	-0.457149	-2.425906	-2.693442
H	-0.832416	-1.561163	-2.433466
H	-0.406136	-2.922608	-1.852254
O	1.634859	1.994242	1.344473
H	1.134054	1.865251	2.169586
H	1.077886	2.621157	0.832068
O	-0.811480	-1.156220	4.175671
H	-0.603223	-0.221438	3.966708
H	0.048189	-1.564192	4.319984
O	-1.195331	0.038675	-1.667437
H	-0.943141	0.862410	-2.129678
H	-0.479859	-0.075327	-1.001648
O	2.447720	-2.327499	-0.285152
H	3.353900	-2.243558	0.028292
H	2.469653	-2.109913	-1.241897
O	-2.045315	2.293190	1.612068
H	-2.774526	2.801882	1.980403
H	-2.459281	1.503512	1.173211
O	-3.038012	0.138082	0.414336
H	-2.529257	0.178842	-0.419788
H	-2.565768	-0.562789	0.907650
O	0.688453	-0.295931	0.276783
H	1.402209	-0.951576	0.136431
H	1.101201	0.522976	0.642501
O	-0.148168	-3.730166	-0.204613
H	0.778101	-3.463941	-0.119702
H	-0.610521	-3.149263	0.423894
O	2.056319	-1.551148	-2.855448
H	2.520229	-1.965071	-3.589802
H	-1.159596	-1.634009	2.496249
H	1.125636	-1.896957	-2.881824
H	-0.555962	-1.160029	1.156583

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	H43	0.981351
O1	H45	0.982696
H2	O10	0.974341
H3	O12	0.988234
O4	H5	0.979991
O4	H8	0.962615
O6	H7	0.962534
O6	H9	0.986092
O10	H11	0.974469
O12	H13	0.962125
O14	H16	0.978219
O14	H15	0.977851
O17	H18	0.973784
O17	H19	0.982751
O20	H21	0.980232
O20	H22	0.962444
O23	H24	0.977653
O23	H25	0.983957
O26	H28	0.981420
O26	H27	0.962526
O29	H30	0.962386
O29	H31	0.993758
O32	H33	0.977883
O32	H34	0.978567
O35	H36	0.979294
O35	H37	0.987279
O38	H39	0.967502
O38	H40	0.972748
O41	H44	0.993202
O41	H42	0.962196

Solvation input


CPCM Dielectric	-0.10448238Eh
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	-1144.34468507	Eh
Nuclear Repulsion	1468.14091159	Eh
Electronic Energy	-2612.48559666	Eh
One Electron Energy	-4505.83294523	Eh
Two Electron Energy	1893.34734857	Eh
Potential Energy	-2281.41896245	Eh
Kinetic Energy	1137.07427737	Eh
Virial Ratio	2.00639396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23003	0.34350	2.57353
y	1.33725	0.16192	1.49917
z	0.72990	-0.08049	0.64941
μ [Debye]			7.74824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34468507	Eh
Dispersion correction	-0.0211151	Eh
Final Single Point Energy	-1144.2175436	Eh
CPCM Dielectric	-0.10448238	Eh
Nuclear Repulsion	1468.14091159	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF224_orca
O	-1.277270	-1.716213	1.525453
H	-0.890942	3.192772	0.448089
H	0.832696	1.966179	-2.591115
O	2.321599	1.154910	-2.438526
H	2.199572	0.202711	-2.635527
O	-0.234666	1.429306	3.430835
H	-0.242730	2.046048	4.169777
H	2.457846	1.181666	-1.485978
H	-0.949601	1.740491	2.827172
O	-0.141976	3.596574	-0.026604
H	-0.167705	3.213553	-0.922273
O	-0.062964	2.382611	-2.559739
H	-0.178115	2.837974	-3.399423
O	-0.457149	-2.425906	-2.693442
H	-0.832416	-1.561163	-2.433466
H	-0.406136	-2.922608	-1.852254
O	1.634859	1.994242	1.344473
H	1.134054	1.865251	2.169586
H	1.077886	2.621157	0.832068
O	-0.811480	-1.156220	4.175671
H	-0.603223	-0.221438	3.966708
H	0.048189	-1.564192	4.319984
O	-1.195331	0.038675	-1.667437
H	-0.943141	0.862410	-2.129678
H	-0.479859	-0.075327	-1.001648
O	2.447720	-2.327499	-0.285152
H	3.353900	-2.243558	0.028292
H	2.469653	-2.109913	-1.241897
O	-2.045315	2.293190	1.612068
H	-2.774526	2.801882	1.980403
H	-2.459281	1.503512	1.173211
O	-3.038012	0.138082	0.414336
H	-2.529257	0.178842	-0.419788
H	-2.565768	-0.562789	0.907650
O	0.688453	-0.295931	0.276783
H	1.402209	-0.951576	0.136431
H	1.101201	0.522976	0.642501
O	-0.148168	-3.730166	-0.204613
H	0.778101	-3.463941	-0.119702
H	-0.610521	-3.149263	0.423894
O	2.056319	-1.551148	-2.855448
H	2.520229	-1.965071	-3.589802
H	-1.159596	-1.634009	2.496249
H	1.125636	-1.896957	-2.881824
H	-0.555962	-1.160029	1.156583

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	H43	0.981351
O1	H45	0.982696
H2	O10	0.974341
H3	O12	0.988234
O4	H5	0.979991
O4	H8	0.962615
O6	H7	0.962534
O6	H9	0.986092
O10	H11	0.974469
O12	H13	0.962125
O14	H16	0.978219
O14	H15	0.977851
O17	H18	0.973784
O17	H19	0.982751
O20	H21	0.980232
O20	H22	0.962444
O23	H24	0.977653
O23	H25	0.983957
O26	H28	0.981420
O26	H27	0.962526
O29	H30	0.962386
O29	H31	0.993758
O32	H33	0.977883
O32	H34	0.978567
O35	H36	0.979294
O35	H37	0.987279
O38	H39	0.967502
O38	H40	0.972748
O41	H44	0.993202
O41	H42	0.962196

Solvation input


CPCM Dielectric	-0.10448081Eh
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	-1144.34468678	Eh
Nuclear Repulsion	1468.14091159	Eh
Electronic Energy	-2612.48559837	Eh
One Electron Energy	-4505.83249816	Eh
Two Electron Energy	1893.34689979	Eh
Potential Energy	-2281.41894711	Eh
Kinetic Energy	1137.07426032	Eh
Virial Ratio	2.00639398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23003	0.34329	2.57331
y	1.33725	0.16170	1.49895
z	0.72990	-0.08078	0.64913
μ [Debye]			7.74734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34468678	Eh
Dispersion correction	-0.0211151	Eh
Final Single Point Energy	-1144.21754531	Eh
CPCM Dielectric	-0.10448081	Eh
Nuclear Repulsion	1468.14091159	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF224_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496761
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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