/15H2O/15-agua/water CONF185

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF185_orca
O	0.154624	0.177267	1.480929
H	-2.077668	0.630979	4.037159
H	2.466661	-0.642469	-2.088079
O	4.441010	-0.658941	1.017450
H	3.811263	0.079992	1.209164
O	3.286016	-1.854080	-1.046960
H	3.984000	-2.290147	-1.547343
H	5.238963	-0.224465	0.699904
H	3.745936	-1.407882	-0.285915
O	-2.059206	0.419726	3.098393
H	-2.424425	1.205916	2.629372
O	1.973540	-0.007646	-2.645787
H	1.990661	0.832719	-2.146402
O	-0.568651	2.312746	-0.129240
H	-0.362554	1.530314	0.428274
H	-1.136103	1.967252	-0.858970
O	-0.623917	-1.965663	0.015477
H	-0.623926	-1.610386	-0.898958
H	0.099024	-2.634340	0.035668
O	1.491921	-3.676027	-0.070319
H	2.164127	-3.049493	-0.417207
H	1.292137	-4.254273	-0.813291
O	-3.089763	-1.563926	1.332043
H	-2.262463	-1.801109	0.873284
H	-2.798290	-1.000359	2.069205
O	2.682811	1.305375	1.470525
H	2.590729	1.737074	0.603062
H	1.824976	0.853186	1.589213
O	-2.176563	1.296087	-2.080627
H	-2.884044	0.965836	-1.496899
H	-1.634112	0.510712	-2.291279
O	-4.051376	0.483094	-0.162059
H	-4.991813	0.353494	-0.319767
H	-3.746793	-0.309860	0.341719
O	-2.992146	2.438742	1.532102
H	-3.488042	1.836988	0.943879
H	-2.170961	2.605312	1.039181
O	-0.518206	-0.858603	-2.469368
H	-0.680647	-1.447053	-3.217125
H	0.422405	-0.543002	-2.569439
O	1.969407	2.298173	-1.092887
H	1.030698	2.399991	-0.808215
H	-0.077159	-0.621950	0.951047
H	2.220405	3.146556	-1.472816
H	-0.535150	0.240094	2.171687

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	0.986532
O1	H45	0.978203
H2	O10	0.962419
H3	O12	0.978369
O4	H8	0.962462
O4	H5	0.989625
O6	H7	0.963182
O6	H9	0.994891
O10	H11	0.985627
O12	H13	0.977697
O14	H15	0.982597
O14	H16	0.986850
O17	H18	0.981027
O17	H19	0.984977
O20	H21	0.982210
O20	H22	0.962439
O23	H24	0.975265
O23	H25	0.972611
O26	H27	0.973311
O26	H28	0.976956
O29	H31	0.977467
O29	H30	0.974850
O32	H34	0.987593
O32	H33	0.962336
O35	H36	0.976743
O35	H37	0.972143
O38	H39	0.965298
O38	H40	0.997180
O41	H42	0.986195
O41	H44	0.962860

Solvation input


CPCM Dielectric	-0.09896395Eh
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	-1144.34772843	Eh
Nuclear Repulsion	1442.73437498	Eh
Electronic Energy	-2587.08210341	Eh
One Electron Energy	-4456.10363132	Eh
Two Electron Energy	1869.02152791	Eh
Potential Energy	-2281.41436681	Eh
Kinetic Energy	1137.06663838	Eh
Virial Ratio	2.00640340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95624	0.25982	1.21606
y	-1.02632	-0.28746	-1.31378
z	-1.75564	-0.07636	-1.83200
μ [Debye]			6.51070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34772843	Eh
Dispersion correction	-0.02009517	Eh
Final Single Point Energy	-1144.22026548	Eh
CPCM Dielectric	-0.09896395	Eh
Nuclear Repulsion	1442.73437498	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF185_orca
O	0.153232	0.181254	1.481590
H	-2.078555	0.630207	4.035883
H	2.468514	-0.642835	-2.088267
O	4.441041	-0.657544	1.014932
H	3.809749	0.080039	1.208134
O	3.284785	-1.855982	-1.046482
H	3.981514	-2.293316	-1.546977
H	5.235500	-0.222152	0.690482
H	3.745195	-1.412652	-0.284612
O	-2.060962	0.418783	3.097431
H	-2.424265	1.206096	2.628549
O	1.974538	-0.007345	-2.644716
H	1.992832	0.832540	-2.144713
O	-0.565953	2.314274	-0.128437
H	-0.358779	1.530045	0.426056
H	-1.136181	1.970157	-0.856502
O	-0.622493	-1.962133	0.016077
H	-0.623260	-1.609317	-0.899909
H	0.098473	-2.632480	0.033832
O	1.488340	-3.676255	-0.068047
H	2.161411	-3.051299	-0.415258
H	1.291235	-4.255551	-0.810503
O	-3.088267	-1.564798	1.327924
H	-2.259417	-1.799463	0.871191
H	-2.798876	-1.003097	2.067227
O	2.683177	1.304666	1.470109
H	2.590859	1.739342	0.604106
H	1.823352	0.855905	1.587532
O	-2.175814	1.297340	-2.078353
H	-2.882950	0.965242	-1.495173
H	-1.634526	0.511410	-2.292417
O	-4.049701	0.481121	-0.162358
H	-4.990252	0.352509	-0.318682
H	-3.745240	-0.312087	0.340769
O	-2.993983	2.436653	1.533482
H	-3.489228	1.834603	0.944693
H	-2.173185	2.602216	1.041036
O	-0.518588	-0.858023	-2.470082
H	-0.678401	-1.448470	-3.213654
H	0.421850	-0.541365	-2.567759
O	1.970009	2.298747	-1.092209
H	1.030249	2.399730	-0.811325
H	-0.076217	-0.619103	0.953084
H	2.222509	3.146669	-1.470949
H	-0.535917	0.241691	2.173088

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	0.986173
O1	H45	0.978135
H2	O10	0.962134
H3	O12	0.978517
O4	H8	0.962288
O4	H5	0.989892
O6	H7	0.962906
O6	H9	0.994467
O10	H11	0.985749
O12	H13	0.977622
O14	H15	0.982547
O14	H16	0.986740
O17	H18	0.981585
O17	H19	0.984618
O20	H21	0.981911
O20	H22	0.962120
O23	H24	0.975021
O23	H25	0.972535
O26	H27	0.973359
O26	H28	0.976972
O29	H31	0.978009
O29	H30	0.974900
O32	H34	0.987427
O32	H33	0.962089
O35	H36	0.976936
O35	H37	0.971403
O38	H39	0.962843
O38	H40	0.997114
O41	H42	0.986023
O41	H44	0.962378

Solvation input


CPCM Dielectric	-0.09890715Eh
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	-1144.34776610	Eh
Nuclear Repulsion	1443.00799670	Eh
Electronic Energy	-2587.35576280	Eh
One Electron Energy	-4456.64289868	Eh
Two Electron Energy	1869.28713588	Eh
Potential Energy	-2281.42950060	Eh
Kinetic Energy	1137.08173450	Eh
Virial Ratio	2.00639007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95661	0.25608	1.21269
y	-1.03737	-0.28991	-1.32729
z	-1.75858	-0.07551	-1.83409
μ [Debye]			6.52811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3477661	Eh
Dispersion correction	-0.02010277	Eh
Final Single Point Energy	-1144.22026785	Eh
CPCM Dielectric	-0.09890715	Eh
Nuclear Repulsion	1443.0079967	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF185_orca
O	0.153232	0.181254	1.481590
H	-2.078555	0.630207	4.035883
H	2.468514	-0.642835	-2.088267
O	4.441041	-0.657544	1.014932
H	3.809749	0.080039	1.208134
O	3.284785	-1.855982	-1.046482
H	3.981514	-2.293316	-1.546977
H	5.235500	-0.222152	0.690482
H	3.745195	-1.412652	-0.284612
O	-2.060962	0.418783	3.097431
H	-2.424265	1.206096	2.628549
O	1.974538	-0.007345	-2.644716
H	1.992832	0.832540	-2.144713
O	-0.565953	2.314274	-0.128437
H	-0.358779	1.530045	0.426056
H	-1.136181	1.970157	-0.856502
O	-0.622493	-1.962133	0.016077
H	-0.623260	-1.609317	-0.899909
H	0.098473	-2.632480	0.033832
O	1.488340	-3.676255	-0.068047
H	2.161411	-3.051299	-0.415258
H	1.291235	-4.255551	-0.810503
O	-3.088267	-1.564798	1.327924
H	-2.259417	-1.799463	0.871191
H	-2.798876	-1.003097	2.067227
O	2.683177	1.304666	1.470109
H	2.590859	1.739342	0.604106
H	1.823352	0.855905	1.587532
O	-2.175814	1.297340	-2.078353
H	-2.882950	0.965242	-1.495173
H	-1.634526	0.511410	-2.292417
O	-4.049701	0.481121	-0.162358
H	-4.990252	0.352509	-0.318682
H	-3.745240	-0.312087	0.340769
O	-2.993983	2.436653	1.533482
H	-3.489228	1.834603	0.944693
H	-2.173185	2.602216	1.041036
O	-0.518588	-0.858023	-2.470082
H	-0.678401	-1.448470	-3.213654
H	0.421850	-0.541365	-2.567759
O	1.970009	2.298747	-1.092209
H	1.030249	2.399730	-0.811325
H	-0.076217	-0.619103	0.953084
H	2.222509	3.146669	-1.470949
H	-0.535917	0.241691	2.173088

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	0.986173
O1	H45	0.978135
H2	O10	0.962134
H3	O12	0.978517
O4	H8	0.962288
O4	H5	0.989892
O6	H7	0.962906
O6	H9	0.994467
O10	H11	0.985749
O12	H13	0.977622
O14	H15	0.982547
O14	H16	0.986740
O17	H18	0.981585
O17	H19	0.984618
O20	H21	0.981911
O20	H22	0.962120
O23	H24	0.975021
O23	H25	0.972535
O26	H27	0.973359
O26	H28	0.976972
O29	H31	0.978009
O29	H30	0.974900
O32	H34	0.987427
O32	H33	0.962089
O35	H36	0.976936
O35	H37	0.971403
O38	H39	0.962843
O38	H40	0.997114
O41	H42	0.986023
O41	H44	0.962378

Solvation input


CPCM Dielectric	-0.09890850Eh
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	-1144.34772582	Eh
Nuclear Repulsion	1443.00799670	Eh
Electronic Energy	-2587.35572252	Eh
One Electron Energy	-4456.64088426	Eh
Two Electron Energy	1869.28516174	Eh
Potential Energy	-2281.42694557	Eh
Kinetic Energy	1137.07921975	Eh
Virial Ratio	2.00639226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95661	0.25590	1.21251
y	-1.03737	-0.29005	-1.32742
z	-1.75858	-0.07564	-1.83422
μ [Debye]			6.52831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34772582	Eh
Dispersion correction	-0.02010277	Eh
Final Single Point Energy	-1144.22022757	Eh
CPCM Dielectric	-0.0989085	Eh
Nuclear Repulsion	1443.0079967	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF185_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496753
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 )

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