/6H2O/6Agua-solo/water CONF18_orca

Title:	/6H2O/6Agua-solo/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498732
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF18_orca
O	-1.266938	-1.028215	-0.582826
H	-1.592856	-0.102808	-0.702667
H	-2.044309	-1.593088	-0.620493
H	-1.246500	2.242465	2.198608
H	-0.309501	-0.742086	1.033514
H	0.199438	-1.420196	-1.489990
O	-2.005694	1.556561	-0.742630
H	-1.501798	1.921585	-1.478579
O	2.610507	-0.599156	0.156610
H	2.117001	-0.970919	-0.608148
H	-1.515516	1.845438	0.061268
H	3.063808	-1.355951	0.541651
O	0.315706	-0.399123	1.695956
H	1.175864	-0.423680	1.225622
O	-0.589447	2.159487	1.501597
H	-0.214250	1.256102	1.620804
O	1.079617	-1.603602	-1.879139
H	1.149281	-0.995948	-2.622545

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	H2	0.988414
O1	H3	0.961668
H4	O15	0.961472
H5	O13	0.973312
H6	O17	0.979689
O7	H8	0.963730
O7	H11	0.984874
O9	H10	0.983164
O9	H12	0.962537
O13	H14	0.980657
O15	H16	0.985438
O17	H18	0.962678

Solvation input


CPCM Dielectric	-0.05462996Eh
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	-457.71795423	Eh
Nuclear Repulsion	289.94093964	Eh
Electronic Energy	-747.65889387	Eh
One Electron Energy	-1208.31482460	Eh
Two Electron Energy	460.65593073	Eh
Potential Energy	-912.58526771	Eh
Kinetic Energy	454.86731348	Eh
Virial Ratio	2.00626697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83805	-0.13272	-0.97077
y	-0.42533	-0.03573	-0.46106
z	-0.94897	-0.17931	-1.12828
μ [Debye]			3.96063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71795423	Eh
Dispersion correction	-0.00559376	Eh
Final Single Point Energy	-457.67604056	Eh
CPCM Dielectric	-0.05462996	Eh
Nuclear Repulsion	289.94093964	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF18_orca
O	-1.266173	-1.029236	-0.581319
H	-1.589593	-0.103650	-0.704153
H	-2.044069	-1.593388	-0.624656
H	-1.243124	2.246472	2.197329
H	-0.308080	-0.745737	1.034493
H	0.200269	-1.428667	-1.486274
O	-2.005384	1.553182	-0.743994
H	-1.503946	1.921389	-1.478352
O	2.610294	-0.600939	0.160631
H	2.118937	-0.962166	-0.610376
H	-1.518217	1.846639	0.060486
H	3.060294	-1.363095	0.537530
O	0.314622	-0.396844	1.695891
H	1.175975	-0.426714	1.228821
O	-0.588400	2.159836	1.497632
H	-0.213143	1.256767	1.621263
O	1.081349	-1.600151	-1.878864
H	1.142800	-0.986825	-2.617472

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	H2	0.988129
O1	H3	0.961908
H4	O15	0.962157
H5	O13	0.973104
H6	O17	0.979712
O7	H8	0.962444
O7	H11	0.985209
O9	H10	0.983040
O9	H12	0.961995
O13	H14	0.980294
O15	H16	0.985716
O17	H18	0.962022

Solvation input


CPCM Dielectric	-0.05443810Eh
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	-457.71795591	Eh
Nuclear Repulsion	290.02965841	Eh
Electronic Energy	-747.74761432	Eh
One Electron Energy	-1208.49898116	Eh
Two Electron Energy	460.75136684	Eh
Potential Energy	-912.59040988	Eh
Kinetic Energy	454.87245397	Eh
Virial Ratio	2.00625560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84444	-0.13147	-0.97591
y	-0.42506	-0.03566	-0.46072
z	-0.94999	-0.17890	-1.12889
μ [Debye]			3.96965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71795591	Eh
Dispersion correction	-0.00559497	Eh
Final Single Point Energy	-457.67602621	Eh
CPCM Dielectric	-0.0544381	Eh
Nuclear Repulsion	290.02965841	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF18_orca
O	-1.266495	-1.030543	-0.580485
H	-1.591375	-0.105154	-0.700877
H	-2.043032	-1.596362	-0.627849
H	-1.240763	2.246962	2.195947
H	-0.308696	-0.743883	1.036203
H	0.199885	-1.420473	-1.486093
O	-2.005523	1.551244	-0.743751
H	-1.506749	1.918586	-1.479674
O	2.610092	-0.602778	0.159672
H	2.117067	-0.968789	-0.607508
H	-1.515048	1.845341	0.058745
H	3.059988	-1.363101	0.539643
O	0.315573	-0.397258	1.697175
H	1.175301	-0.424178	1.227247
O	-0.586370	2.159590	1.495665
H	-0.212499	1.255529	1.619585
O	1.079026	-1.597244	-1.879936
H	1.144033	-0.980614	-2.615094

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	H2	0.988122
O1	H3	0.961979
H4	O15	0.962423
H5	O13	0.973008
H6	O17	0.979413
O7	H8	0.961924
O7	H11	0.985423
O9	H10	0.982651
O9	H12	0.961704
O13	H14	0.980148
O15	H16	0.986135
O17	H18	0.961725

Solvation input


CPCM Dielectric	-0.05454183Eh
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	-457.71794496	Eh
Nuclear Repulsion	290.08423572	Eh
Electronic Energy	-747.80218068	Eh
One Electron Energy	-1208.59596882	Eh
Two Electron Energy	460.79378814	Eh
Potential Energy	-912.59201990	Eh
Kinetic Energy	454.87407493	Eh
Virial Ratio	2.00625199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84443	-0.13188	-0.97631
y	-0.41798	-0.03488	-0.45286
z	-0.94590	-0.17769	-1.12359
μ [Debye]			3.95468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71794496	Eh
Dispersion correction	-0.00559794	Eh
Final Single Point Energy	-457.67600581	Eh
CPCM Dielectric	-0.05454183	Eh
Nuclear Repulsion	290.08423572	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF18_orca
O	-1.266658	-1.032714	-0.579989
H	-1.590624	-0.107044	-0.701816
H	-2.043355	-1.598154	-0.627807
H	-1.237712	2.246948	2.194112
H	-0.308764	-0.743716	1.037492
H	0.199502	-1.418493	-1.485047
O	-2.005652	1.548440	-0.744650
H	-1.506415	1.916871	-1.479762
O	2.610215	-0.604852	0.163352
H	2.117088	-0.964813	-0.606628
H	-1.516188	1.842420	0.058684
H	3.058078	-1.369015	0.538158
O	0.314639	-0.395526	1.698418
H	1.175361	-0.426047	1.230427
O	-0.584824	2.160716	1.492314
H	-0.209823	1.256713	1.615269
O	1.079365	-1.590906	-1.879331
H	1.140181	-0.973948	-2.614585

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	H2	0.988261
O1	H3	0.961908
H4	O15	0.962403
H5	O13	0.972980
H6	O17	0.979462
O7	H8	0.961961
O7	H11	0.985568
O9	H10	0.982657
O9	H12	0.961772
O13	H14	0.980199
O15	H16	0.986390
O17	H18	0.961735

Solvation input


CPCM Dielectric	-0.05449132Eh
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	-457.71798454	Eh
Nuclear Repulsion	290.14166739	Eh
Electronic Energy	-747.85965193	Eh
One Electron Energy	-1208.71023337	Eh
Two Electron Energy	460.85058144	Eh
Potential Energy	-912.59245755	Eh
Kinetic Energy	454.87447300	Eh
Virial Ratio	2.00625120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84638	-0.13177	-0.97815
y	-0.42333	-0.03552	-0.45886
z	-0.95033	-0.17741	-1.12775
μ [Debye]			3.96971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71798454	Eh
Dispersion correction	-0.00560023	Eh
Final Single Point Energy	-457.6760305	Eh
CPCM Dielectric	-0.05449132	Eh
Nuclear Repulsion	290.14166739	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF18_orca
O	-1.266898	-1.034861	-0.578236
H	-1.590422	-0.109235	-0.702326
H	-2.043138	-1.600573	-0.629738
H	-1.233761	2.253403	2.188057
H	-0.308282	-0.747478	1.040179
H	0.198007	-1.417851	-1.484309
O	-2.005646	1.544822	-0.744232
H	-1.508655	1.913103	-1.481472
O	2.609672	-0.607232	0.165417
H	2.117532	-0.965561	-0.606216
H	-1.514983	1.841226	0.057454
H	3.056173	-1.372509	0.540138
O	0.314602	-0.395359	1.699543
H	1.175346	-0.425653	1.231432
O	-0.580425	2.159795	1.487760
H	-0.209826	1.254985	1.617685
O	1.078489	-1.583888	-1.881095
H	1.136630	-0.960252	-2.611433

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	H2	0.988357
O1	H3	0.961889
H4	O15	0.962303
H5	O13	0.973002
H6	O17	0.979927
O7	H8	0.962369
O7	H11	0.985549
O9	H10	0.982863
O9	H12	0.961992
O13	H14	0.980268
O15	H16	0.986360
O17	H18	0.962131

Solvation input


CPCM Dielectric	-0.05445619Eh
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	-457.71802333	Eh
Nuclear Repulsion	290.22656405	Eh
Electronic Energy	-747.94458738	Eh
One Electron Energy	-1208.88685333	Eh
Two Electron Energy	460.94226596	Eh
Potential Energy	-912.58967992	Eh
Kinetic Energy	454.87165659	Eh
Virial Ratio	2.00625752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85314	-0.13178	-0.98492
y	-0.41864	-0.03504	-0.45368
z	-0.94794	-0.17636	-1.12431
μ [Debye]			3.97037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71802333	Eh
Dispersion correction	-0.00560203	Eh
Final Single Point Energy	-457.67604518	Eh
CPCM Dielectric	-0.05445619	Eh
Nuclear Repulsion	290.22656405	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF18_orca
O	-1.266898	-1.034861	-0.578236
H	-1.590422	-0.109235	-0.702326
H	-2.043138	-1.600573	-0.629738
H	-1.233761	2.253403	2.188057
H	-0.308282	-0.747478	1.040179
H	0.198007	-1.417851	-1.484309
O	-2.005646	1.544822	-0.744232
H	-1.508655	1.913103	-1.481472
O	2.609672	-0.607232	0.165417
H	2.117532	-0.965561	-0.606216
H	-1.514983	1.841226	0.057454
H	3.056173	-1.372509	0.540138
O	0.314602	-0.395359	1.699543
H	1.175346	-0.425653	1.231432
O	-0.580425	2.159795	1.487760
H	-0.209826	1.254985	1.617685
O	1.078489	-1.583888	-1.881095
H	1.136630	-0.960252	-2.611433

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	H2	0.988357
O1	H3	0.961889
H4	O15	0.962303
H5	O13	0.973002
H6	O17	0.979927
O7	H8	0.962369
O7	H11	0.985549
O9	H10	0.982863
O9	H12	0.961992
O13	H14	0.980268
O15	H16	0.986360
O17	H18	0.962131

Solvation input


CPCM Dielectric	-0.05445621Eh
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	-457.71803410	Eh
Nuclear Repulsion	290.22656405	Eh
Electronic Energy	-747.94459815	Eh
One Electron Energy	-1208.88748348	Eh
Two Electron Energy	460.94288534	Eh
Potential Energy	-912.59044376	Eh
Kinetic Energy	454.87240966	Eh
Virial Ratio	2.00625587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85314	-0.13191	-0.98505
y	-0.41864	-0.03502	-0.45366
z	-0.94794	-0.17615	-1.12409
μ [Debye]			3.97018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7180341	Eh
Dispersion correction	-0.00560203	Eh
Final Single Point Energy	-457.67605595	Eh
CPCM Dielectric	-0.05445621	Eh
Nuclear Repulsion	290.22656405	Eh

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