/6H2O/6Agua-solo/water CONF39_orca

Title:	/6H2O/6Agua-solo/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498771
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 CONF39_orca
O	-0.865819	-1.980415	0.796361
H	-0.487976	-1.197322	1.251207
H	-0.165785	-2.638932	0.849746
H	0.158568	1.991238	-2.149399
H	-0.530849	-1.385379	-0.866723
H	-0.047446	1.030621	1.443104
O	-0.789064	2.357078	0.728562
H	-1.709898	2.275760	0.993119
O	2.409005	-0.944525	0.180633
H	1.792522	-0.506245	0.790361
H	-0.780263	2.119327	-0.230147
H	1.892567	-1.035483	-0.629971
O	-0.253726	-1.031051	-1.739520
H	-0.779686	-1.515014	-2.384950
O	-0.692268	1.640350	-1.872777
H	-0.556288	0.666020	-1.837196
O	0.376144	0.210072	1.804066
H	0.445391	0.341144	2.756766

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	0.981267
O1	H3	0.962571
H4	O15	0.961022
H5	O13	0.981896
H6	O17	0.991475
O7	H8	0.961529
O7	H11	0.987788
O9	H10	0.971550
O9	H12	0.965433
O13	H14	0.963034
O15	H16	0.984416
O17	H18	0.964164

Solvation input


CPCM Dielectric	-0.05706025Eh
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	-457.71154102	Eh
Nuclear Repulsion	291.12977649	Eh
Electronic Energy	-748.84131750	Eh
One Electron Energy	-1210.49078919	Eh
Two Electron Energy	461.64947168	Eh
Potential Energy	-912.58077418	Eh
Kinetic Energy	454.86923316	Eh
Virial Ratio	2.00624863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94697	-0.24700	-1.19397
y	-0.29739	0.11529	-0.18210
z	0.15920	0.02771	0.18691
μ [Debye]			3.10646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71154102	Eh
Dispersion correction	-0.00566402	Eh
Final Single Point Energy	-457.67315995	Eh
CPCM Dielectric	-0.05706025	Eh
Nuclear Repulsion	291.12977649	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF39_orca
O	-0.864635	-1.972716	0.784684
H	-0.481375	-1.197909	1.250604
H	-0.176450	-2.642986	0.849529
H	0.154171	1.991484	-2.158306
H	-0.533162	-1.382946	-0.867214
H	-0.043161	1.033161	1.445793
O	-0.789956	2.354954	0.732114
H	-1.712907	2.277961	0.992863
O	2.413421	-0.929003	0.172410
H	1.792739	-0.506603	0.788289
H	-0.779268	2.116968	-0.226009
H	1.886722	-1.052197	-0.623738
O	-0.252417	-1.032092	-1.739401
H	-0.774657	-1.517614	-2.385463
O	-0.691834	1.637455	-1.867110
H	-0.552578	0.663757	-1.834400
O	0.380176	0.214029	1.808346
H	0.440293	0.341527	2.760241

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	0.981986
O1	H3	0.962842
H4	O15	0.962214
H5	O13	0.981135
H6	O17	0.990776
O7	H8	0.962162
O7	H11	0.987295
O9	H10	0.971069
O9	H12	0.962518
O13	H14	0.962217
O15	H16	0.984149
O17	H18	0.962275

Solvation input


CPCM Dielectric	-0.05699797Eh
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	-457.71167056	Eh
Nuclear Repulsion	291.30141546	Eh
Electronic Energy	-749.01308602	Eh
One Electron Energy	-1210.84740131	Eh
Two Electron Energy	461.83431529	Eh
Potential Energy	-912.59069475	Eh
Kinetic Energy	454.87902419	Eh
Virial Ratio	2.00622725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97315	-0.25149	-1.22464
y	-0.35014	0.10812	-0.24202
z	0.17488	0.03134	0.20622
μ [Debye]			3.21599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71167056	Eh
Dispersion correction	-0.00566522	Eh
Final Single Point Energy	-457.67326621	Eh
CPCM Dielectric	-0.05699797	Eh
Nuclear Repulsion	291.30141546	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF39_orca
O	-0.866261	-1.963603	0.772402
H	-0.478360	-1.192741	1.241834
H	-0.188227	-2.643476	0.848902
H	0.148127	1.990016	-2.167559
H	-0.531560	-1.384903	-0.865832
H	-0.044148	1.033349	1.453103
O	-0.789941	2.352729	0.736603
H	-1.714945	2.280870	0.993004
O	2.412630	-0.927791	0.168100
H	1.798703	-0.490700	0.779015
H	-0.777072	2.114427	-0.221223
H	1.883278	-1.065119	-0.621534
O	-0.250196	-1.033797	-1.738189
H	-0.767484	-1.521665	-2.385818
O	-0.692091	1.633298	-1.860903
H	-0.549720	0.659952	-1.829677
O	0.386623	0.217832	1.814248
H	0.435767	0.338550	2.766764

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	0.982376
O1	H3	0.963229
H4	O15	0.962939
H5	O13	0.981554
H6	O17	0.990483
O7	H8	0.962568
O7	H11	0.987109
O9	H10	0.970140
O9	H12	0.960518
O13	H14	0.961782
O15	H16	0.984199
O17	H18	0.961392

Solvation input


CPCM Dielectric	-0.05681880Eh
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	-457.71176747	Eh
Nuclear Repulsion	291.48363971	Eh
Electronic Energy	-749.19540718	Eh
One Electron Energy	-1211.22966968	Eh
Two Electron Energy	462.03426250	Eh
Potential Energy	-912.59746250	Eh
Kinetic Energy	454.88569504	Eh
Virial Ratio	2.00621271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98815	-0.25381	-1.24196
y	-0.36522	0.10112	-0.26410
z	0.17185	0.03632	0.20817
μ [Debye]			3.27049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71176747	Eh
Dispersion correction	-0.00566816	Eh
Final Single Point Energy	-457.67331958	Eh
CPCM Dielectric	-0.0568188	Eh
Nuclear Repulsion	291.48363971	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF39_orca
O	-0.870483	-1.950946	0.758522
H	-0.477665	-1.184429	1.230884
H	-0.204194	-2.641361	0.846852
H	0.140481	1.987148	-2.175804
H	-0.528425	-1.387548	-0.863512
H	-0.041213	1.035618	1.460553
O	-0.790307	2.351084	0.741951
H	-1.716799	2.283169	0.994273
O	2.419937	-0.908007	0.154402
H	1.806245	-0.484838	0.774884
H	-0.774865	2.111344	-0.215611
H	1.871913	-1.087405	-0.616757
O	-0.245349	-1.036440	-1.737012
H	-0.757003	-1.527125	-2.386873
O	-0.692829	1.627439	-1.853920
H	-0.547038	0.654208	-1.824488
O	0.393352	0.221561	1.820309
H	0.429367	0.333765	2.774596

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	0.982334
O1	H3	0.963544
H4	O15	0.963019
H5	O13	0.983062
H6	O17	0.990434
O7	H8	0.962635
O7	H11	0.987238
O9	H10	0.969891
O9	H12	0.962912
O13	H14	0.961707
O15	H16	0.984530
O17	H18	0.961535

Solvation input


CPCM Dielectric	-0.05697930Eh
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	-457.71189362	Eh
Nuclear Repulsion	291.63214284	Eh
Electronic Energy	-749.34403646	Eh
One Electron Energy	-1211.54686326	Eh
Two Electron Energy	462.20282680	Eh
Potential Energy	-912.59403696	Eh
Kinetic Energy	454.88214334	Eh
Virial Ratio	2.00622084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02200	-0.25798	-1.27998
y	-0.43019	0.08965	-0.34054
z	0.19185	0.04457	0.23643
μ [Debye]			3.41985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71189362	Eh
Dispersion correction	-0.00567167	Eh
Final Single Point Energy	-457.67336677	Eh
CPCM Dielectric	-0.0569793	Eh
Nuclear Repulsion	291.63214284	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF39_orca
O	-0.871776	-1.950482	0.761210
H	-0.479684	-1.184189	1.233879
H	-0.204421	-2.639364	0.845845
H	0.141005	1.986144	-2.171684
H	-0.528859	-1.386427	-0.862951
H	-0.039085	1.036580	1.459262
O	-0.790366	2.351896	0.741007
H	-1.715767	2.281947	0.995534
O	2.417659	-0.913802	0.154442
H	1.806517	-0.487264	0.775564
H	-0.776061	2.110901	-0.216429
H	1.873501	-1.076901	-0.620449
O	-0.243023	-1.037336	-1.736889
H	-0.755255	-1.527747	-2.386838
O	-0.693262	1.626451	-1.855077
H	-0.547650	0.653070	-1.825783
O	0.391835	0.220441	1.819071
H	0.429826	0.333331	2.773543

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	0.982017
O1	H3	0.962852
H4	O15	0.962092
H5	O13	0.983532
H6	O17	0.990574
O7	H8	0.962312
O7	H11	0.987404
O9	H10	0.970166
O9	H12	0.960815
O13	H14	0.961935
O15	H16	0.984648
O17	H18	0.961875

Solvation input


CPCM Dielectric	-0.05687938Eh
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	-457.71189771	Eh
Nuclear Repulsion	291.65565359	Eh
Electronic Energy	-749.36755130	Eh
One Electron Energy	-1211.58591824	Eh
Two Electron Energy	462.21836694	Eh
Potential Energy	-912.59831085	Eh
Kinetic Energy	454.88641315	Eh
Virial Ratio	2.00621141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01387	-0.25630	-1.27017
y	-0.41140	0.09171	-0.31969
z	0.19308	0.04373	0.23681
μ [Debye]			3.38318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71189771	Eh
Dispersion correction	-0.00567313	Eh
Final Single Point Energy	-457.67337018	Eh
CPCM Dielectric	-0.05687938	Eh
Nuclear Repulsion	291.65565359	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF39_orca
O	-0.871776	-1.950482	0.761210
H	-0.479684	-1.184189	1.233879
H	-0.204421	-2.639364	0.845845
H	0.141005	1.986144	-2.171684
H	-0.528859	-1.386427	-0.862951
H	-0.039085	1.036580	1.459262
O	-0.790366	2.351896	0.741007
H	-1.715767	2.281947	0.995534
O	2.417659	-0.913802	0.154442
H	1.806517	-0.487264	0.775564
H	-0.776061	2.110901	-0.216429
H	1.873501	-1.076901	-0.620449
O	-0.243023	-1.037336	-1.736889
H	-0.755255	-1.527747	-2.386838
O	-0.693262	1.626451	-1.855077
H	-0.547650	0.653070	-1.825783
O	0.391835	0.220441	1.819071
H	0.429826	0.333331	2.773543

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	0.982017
O1	H3	0.962852
H4	O15	0.962092
H5	O13	0.983532
H6	O17	0.990574
O7	H8	0.962312
O7	H11	0.987404
O9	H10	0.970166
O9	H12	0.960815
O13	H14	0.961935
O15	H16	0.984648
O17	H18	0.961875

Solvation input


CPCM Dielectric	-0.05687977Eh
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	-457.71188142	Eh
Nuclear Repulsion	291.65565359	Eh
Electronic Energy	-749.36753501	Eh
One Electron Energy	-1211.58507759	Eh
Two Electron Energy	462.21754258	Eh
Potential Energy	-912.59720629	Eh
Kinetic Energy	454.88532487	Eh
Virial Ratio	2.00621378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01387	-0.25624	-1.27011
y	-0.41140	0.09172	-0.31968
z	0.19308	0.04354	0.23661
μ [Debye]			3.38295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71188142	Eh
Dispersion correction	-0.00567313	Eh
Final Single Point Energy	-457.67335389	Eh
CPCM Dielectric	-0.05687977	Eh
Nuclear Repulsion	291.65565359	Eh

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