/6H2O/6Agua-solo/acidity/water CONF68_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498934
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF68_orca
O	-0.265772	0.696533	-0.064508
H	-0.236292	1.539911	1.366489
H	0.315113	1.252223	-0.594196
H	-1.764785	1.369226	-0.294686
H	0.723192	-0.305741	0.651008
H	1.869288	-1.876359	-0.287035
O	-0.572780	-1.246693	-1.925545
H	-0.519223	-0.524990	-1.255190
O	-0.178318	2.021634	2.234237
H	0.335062	1.428658	2.786845
H	0.252849	-1.730444	-1.788612
H	2.574719	-1.712490	-1.639158
O	1.357231	-0.957146	1.095798
H	0.781851	-1.569954	1.564681
O	-2.653002	1.799827	-0.402738
H	-2.747730	2.328360	0.392594
O	2.090156	-2.359268	-1.116481

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962698
H2	O9	0.994185
H4	O15	0.992986
H5	O13	1.012014
H6	O17	0.984868
O7	H11	0.966659
O7	H8	0.986458
O9	H10	0.959456
H12	O17	0.962452
O13	H14	0.962521
O15	H16	0.959622

Solvation input


CPCM Dielectric	-0.13706579Eh
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	-457.21922206	Eh
Nuclear Repulsion	272.34125873	Eh
Electronic Energy	-729.56048079	Eh
One Electron Energy	-1183.61878135	Eh
Two Electron Energy	454.05830056	Eh
Potential Energy	-911.70679224	Eh
Kinetic Energy	454.48757017	Eh
Virial Ratio	2.00601040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.67362	0.37187	2.04549
y	0.23619	-0.44608	-0.20989
z	1.03457	0.10407	1.13864
μ [Debye]			5.97434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21922206	Eh
Dispersion correction	-0.00530812	Eh
Final Single Point Energy	-457.1818998	Eh
CPCM Dielectric	-0.13706579	Eh
Nuclear Repulsion	272.34125873	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF68_orca
O	-0.265528	0.695851	-0.062701
H	-0.230957	1.548781	1.364515
H	0.313960	1.252761	-0.592929
H	-1.760236	1.371856	-0.297305
H	0.724066	-0.305084	0.650331
H	1.868382	-1.875545	-0.288576
O	-0.570701	-1.243480	-1.928251
H	-0.519215	-0.526537	-1.252348
O	-0.186805	2.017806	2.239553
H	0.334359	1.425991	2.787215
H	0.250646	-1.732944	-1.786848
H	2.575141	-1.716709	-1.639879
O	1.358889	-0.956028	1.094211
H	0.785128	-1.567031	1.566384
O	-2.653307	1.794167	-0.401712
H	-2.747621	2.328592	0.390269
O	2.085347	-2.359173	-1.118407

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962859
H2	O9	0.993793
H4	O15	0.993390
H5	O13	1.011809
H6	O17	0.984677
O7	H11	0.966530
O7	H8	0.986663
O9	H10	0.960099
H12	O17	0.961557
O13	H14	0.962015
O15	H16	0.960072

Solvation input


CPCM Dielectric	-0.13714357Eh
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	-457.21924811	Eh
Nuclear Repulsion	272.40791064	Eh
Electronic Energy	-729.62715875	Eh
One Electron Energy	-1183.75804081	Eh
Two Electron Energy	454.13088207	Eh
Potential Energy	-911.70853707	Eh
Kinetic Energy	454.48928896	Eh
Virial Ratio	2.00600665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.69651	0.37374	2.07024
y	0.24985	-0.44664	-0.19679
z	1.02999	0.10472	1.13471
μ [Debye]			6.02153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21924811	Eh
Dispersion correction	-0.00530918	Eh
Final Single Point Energy	-457.18189213	Eh
CPCM Dielectric	-0.13714357	Eh
Nuclear Repulsion	272.40791064	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF68_orca
O	-0.264046	0.695591	-0.063249
H	-0.238683	1.541460	1.371012
H	0.313560	1.256902	-0.591193
H	-1.758913	1.366321	-0.292970
H	0.725831	-0.303524	0.648438
H	1.866313	-1.875408	-0.290386
O	-0.573620	-1.247571	-1.923720
H	-0.516512	-0.522607	-1.256688
O	-0.179592	2.022536	2.237311
H	0.327458	1.425925	2.793916
H	0.251770	-1.731496	-1.788101
H	2.574001	-1.721170	-1.641264
O	1.361425	-0.953799	1.091961
H	0.789336	-1.562798	1.567794
O	-2.647366	1.796683	-0.406954
H	-2.750273	2.326279	0.387675
O	2.080870	-2.360040	-1.120067

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.963028
H2	O9	0.992673
H4	O15	0.993757
H5	O13	1.011706
H6	O17	0.984517
O7	H11	0.966356
O7	H8	0.986796
O9	H10	0.960653
H12	O17	0.960718
O13	H14	0.961552
O15	H16	0.960467

Solvation input


CPCM Dielectric	-0.13723581Eh
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	-457.21928757	Eh
Nuclear Repulsion	272.47881668	Eh
Electronic Energy	-729.69810426	Eh
One Electron Energy	-1183.90749117	Eh
Two Electron Energy	454.20938691	Eh
Potential Energy	-911.71216711	Eh
Kinetic Energy	454.49287954	Eh
Virial Ratio	2.00599879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.67324	0.37564	2.04889
y	0.23972	-0.44515	-0.20543
z	1.04763	0.10714	1.15477
μ [Debye]			6.00081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21928757	Eh
Dispersion correction	-0.00530999	Eh
Final Single Point Energy	-457.18190012	Eh
CPCM Dielectric	-0.13723581	Eh
Nuclear Repulsion	272.47881668	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF68_orca
O	-0.264046	0.695591	-0.063249
H	-0.238683	1.541460	1.371012
H	0.313560	1.256902	-0.591193
H	-1.758913	1.366321	-0.292970
H	0.725831	-0.303524	0.648438
H	1.866313	-1.875408	-0.290386
O	-0.573620	-1.247571	-1.923720
H	-0.516512	-0.522607	-1.256688
O	-0.179592	2.022536	2.237311
H	0.327458	1.425925	2.793916
H	0.251770	-1.731496	-1.788101
H	2.574001	-1.721170	-1.641264
O	1.361425	-0.953799	1.091961
H	0.789336	-1.562798	1.567794
O	-2.647366	1.796683	-0.406954
H	-2.750273	2.326279	0.387675
O	2.080870	-2.360040	-1.120067

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.963028
H2	O9	0.992673
H4	O15	0.993757
H5	O13	1.011706
H6	O17	0.984517
O7	H11	0.966356
O7	H8	0.986796
O9	H10	0.960653
H12	O17	0.960718
O13	H14	0.961552
O15	H16	0.960467

Solvation input


CPCM Dielectric	-0.13723718Eh
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	-457.21927959	Eh
Nuclear Repulsion	272.47881668	Eh
Electronic Energy	-729.69809627	Eh
One Electron Energy	-1183.90697076	Eh
Two Electron Energy	454.20887449	Eh
Potential Energy	-911.71159397	Eh
Kinetic Energy	454.49231438	Eh
Virial Ratio	2.00600002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.67324	0.37583	2.04908
y	0.23972	-0.44508	-0.20535
z	1.04763	0.10724	1.15486
μ [Debye]			6.00133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21927959	Eh
Dispersion correction	-0.00530999	Eh
Final Single Point Energy	-457.18189213	Eh
CPCM Dielectric	-0.13723718	Eh
Nuclear Repulsion	272.47881668	Eh

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