/5H2O/5H2O-solo/water CONF17_orca

Title:	/5H2O/5H2O-solo/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495421
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/water CONF17_orca
O	-0.678695	0.749401	2.024199
H	-0.649029	-0.189168	1.729255
H	-1.445223	1.097826	1.593439
H	-1.475979	-2.182826	1.337716
O	-0.977122	-1.181662	-1.566009
H	-0.202820	-0.589940	-1.745227
O	1.177908	0.411832	-1.899069
H	1.901208	-0.226192	-1.831438
H	-0.872111	-1.932970	-2.110066
H	1.213071	0.920417	-1.052187
O	-0.657213	-1.775357	1.045235
H	-0.803446	-1.583815	0.086655
O	1.271498	1.796944	0.425297
H	0.572802	1.434949	1.017577
H	0.947931	2.675506	0.200245

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	0.984268
O1	H3	0.945790
H4	O11	0.960184
O5	H9	0.933536
O5	H6	0.990857
O7	H10	0.988486
O7	H8	0.966856
O11	H12	0.988407
O13	H14	0.984892
O13	H15	0.962920

Solvation input


CPCM Dielectric	-0.05040157Eh
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	-381.42503594	Eh
Nuclear Repulsion	208.31469068	Eh
Electronic Energy	-589.73972662	Eh
One Electron Energy	-940.45730816	Eh
Two Electron Energy	350.71758154	Eh
Potential Energy	-760.57015738	Eh
Kinetic Energy	379.14512145	Eh
Virial Ratio	2.00601330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90424	0.00430	-0.89993
y	-0.48154	-0.00041	-0.48195
z	-0.69364	-0.03127	-0.72490
μ [Debye]			3.18247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42503594	Eh
Dispersion correction	-0.00413205	Eh
Final Single Point Energy	-381.39349072	Eh
CPCM Dielectric	-0.05040157	Eh
Nuclear Repulsion	208.31469068	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF17_orca
O	-0.667248	0.745735	2.011381
H	-0.670356	-0.194310	1.715778
H	-1.457532	1.116469	1.608660
H	-1.483558	-2.180393	1.330823
O	-0.986980	-1.163039	-1.559788
H	-0.199662	-0.592421	-1.728927
O	1.172891	0.411670	-1.894513
H	1.899106	-0.217886	-1.837670
H	-0.868523	-1.943654	-2.103974
H	1.218714	0.918622	-1.049323
O	-0.656632	-1.780209	1.045888
H	-0.782179	-1.603201	0.082815
O	1.274820	1.801463	0.420799
H	0.584647	1.428317	1.015483
H	0.945270	2.677788	0.198188

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	0.985432
O1	H3	0.961341
H4	O11	0.961843
O5	H9	0.958921
O5	H6	0.986956
O7	H10	0.986634
O7	H8	0.962788
O11	H12	0.987220
O13	H14	0.984493
O13	H15	0.962343

Solvation input


CPCM Dielectric	-0.05095765Eh
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	-381.42651382	Eh
Nuclear Repulsion	208.39137790	Eh
Electronic Energy	-589.81789172	Eh
One Electron Energy	-940.68303668	Eh
Two Electron Energy	350.86514496	Eh
Potential Energy	-760.51056578	Eh
Kinetic Energy	379.08405196	Eh
Virial Ratio	2.00617927

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90542	-0.00011	-0.90554
y	-0.51765	-0.00096	-0.51861
z	-0.67894	-0.02326	-0.70221
μ [Debye]			3.19707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42651382	Eh
Dispersion correction	-0.00413497	Eh
Final Single Point Energy	-381.39481498	Eh
CPCM Dielectric	-0.05095765	Eh
Nuclear Repulsion	208.3913779	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF17_orca
O	-0.661688	0.739783	2.005805
H	-0.666546	-0.196623	1.696607
H	-1.459286	1.117928	1.618755
H	-1.487797	-2.181239	1.331921
O	-0.992273	-1.163068	-1.558293
H	-0.209182	-0.586057	-1.721100
O	1.170615	0.410392	-1.891487
H	1.901833	-0.212617	-1.839470
H	-0.847650	-1.949664	-2.095112
H	1.218589	0.918782	-1.047537
O	-0.658257	-1.788754	1.043069
H	-0.794415	-1.593064	0.086186
O	1.276583	1.802241	0.421676
H	0.581161	1.428228	1.009971
H	0.951088	2.678686	0.194631

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	0.986146
O1	H3	0.963828
H4	O11	0.962090
O5	H9	0.963236
O5	H6	0.986245
O7	H10	0.986414
O7	H8	0.962042
O11	H12	0.986133
O13	H14	0.984677
O13	H15	0.962108

Solvation input


CPCM Dielectric	-0.05118864Eh
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	-381.42664837	Eh
Nuclear Repulsion	208.44216631	Eh
Electronic Energy	-589.86881468	Eh
One Electron Energy	-940.78058237	Eh
Two Electron Energy	350.91176769	Eh
Potential Energy	-760.50737907	Eh
Kinetic Energy	379.08073070	Eh
Virial Ratio	2.00618844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90075	-0.00317	-0.90393
y	-0.48013	-0.00205	-0.48218
z	-0.67146	-0.01993	-0.69139
μ [Debye]			3.14156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42664837	Eh
Dispersion correction	-0.00414082	Eh
Final Single Point Energy	-381.39490404	Eh
CPCM Dielectric	-0.05118864	Eh
Nuclear Repulsion	208.44216631	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF17_orca
O	-0.657408	0.737796	1.998481
H	-0.669111	-0.198904	1.689174
H	-1.459050	1.119474	1.623586
H	-1.496014	-2.179575	1.329559
O	-0.996532	-1.161752	-1.555663
H	-0.211616	-0.586167	-1.715137
O	1.167508	0.412284	-1.889525
H	1.902817	-0.206294	-1.843551
H	-0.838645	-1.950695	-2.086355
H	1.218735	0.920669	-1.045861
O	-0.663229	-1.791128	1.044455
H	-0.790827	-1.602779	0.084762
O	1.279346	1.804448	0.421496
H	0.583109	1.427336	1.007482
H	0.953692	2.680248	0.192722

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	H3	0.963771
O1	H2	0.986516
H4	O11	0.962136
O5	H9	0.963843
O5	H6	0.986318
O7	H10	0.986331
O7	H8	0.961994
O11	H12	0.986290
O13	H14	0.985058
O13	H15	0.961984

Solvation input


CPCM Dielectric	-0.05122707Eh
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	-381.42671876	Eh
Nuclear Repulsion	208.50552133	Eh
Electronic Energy	-589.93224009	Eh
One Electron Energy	-940.90763822	Eh
Two Electron Energy	350.97539812	Eh
Potential Energy	-760.50384226	Eh
Kinetic Energy	379.07712349	Eh
Virial Ratio	2.00619820

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88753	-0.00655	-0.89408
y	-0.48275	-0.00416	-0.48691
z	-0.66764	-0.01779	-0.68543
μ [Debye]			3.11955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42671876	Eh
Dispersion correction	-0.00414266	Eh
Final Single Point Energy	-381.39494516	Eh
CPCM Dielectric	-0.05122707	Eh
Nuclear Repulsion	208.50552133	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF17_orca
O	-0.655891	0.736023	1.993721
H	-0.668080	-0.201864	1.688321
H	-1.456251	1.116809	1.619664
H	-1.499453	-2.179978	1.331379
O	-0.995916	-1.162564	-1.553565
H	-0.210721	-0.587325	-1.714097
O	1.166142	0.415232	-1.889490
H	1.901881	-0.202857	-1.844536
H	-0.834389	-1.950640	-2.081717
H	1.217352	0.923405	-1.045576
O	-0.666489	-1.793389	1.044727
H	-0.796812	-1.603046	0.085661
O	1.280835	1.805591	0.421271
H	0.584490	1.427835	1.007251
H	0.956075	2.681735	0.192612

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	H3	0.962025
O1	H2	0.986433
H4	O11	0.962003
O5	H9	0.962341
O5	H6	0.986510
O7	H10	0.986435
O7	H8	0.961960
O11	H12	0.986419
O13	H14	0.985377
O13	H15	0.961968

Solvation input


CPCM Dielectric	-0.05117679Eh
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	-381.42674872	Eh
Nuclear Repulsion	208.56417406	Eh
Electronic Energy	-589.99092277	Eh
One Electron Energy	-941.02240578	Eh
Two Electron Energy	351.03148300	Eh
Potential Energy	-760.51285101	Eh
Kinetic Energy	379.08610230	Eh
Virial Ratio	2.00617445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88502	-0.00810	-0.89313
y	-0.48086	-0.00416	-0.48503
z	-0.66120	-0.01767	-0.67887
μ [Debye]			3.10660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42674872	Eh
Dispersion correction	-0.00414395	Eh
Final Single Point Energy	-381.39496235	Eh
CPCM Dielectric	-0.05117679	Eh
Nuclear Repulsion	208.56417406	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF17_orca
O	-0.655891	0.736023	1.993721
H	-0.668080	-0.201864	1.688321
H	-1.456251	1.116809	1.619664
H	-1.499453	-2.179978	1.331379
O	-0.995916	-1.162564	-1.553565
H	-0.210721	-0.587325	-1.714097
O	1.166142	0.415232	-1.889490
H	1.901881	-0.202857	-1.844536
H	-0.834389	-1.950640	-2.081717
H	1.217352	0.923405	-1.045576
O	-0.666489	-1.793389	1.044727
H	-0.796812	-1.603046	0.085661
O	1.280835	1.805591	0.421271
H	0.584490	1.427835	1.007251
H	0.956075	2.681735	0.192612

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	H3	0.962025
O1	H2	0.986433
H4	O11	0.962003
O5	H9	0.962341
O5	H6	0.986510
O7	H10	0.986435
O7	H8	0.961960
O11	H12	0.986419
O13	H14	0.985377
O13	H15	0.961968

Solvation input


CPCM Dielectric	-0.05117773Eh
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	-381.42672393	Eh
Nuclear Repulsion	208.56417406	Eh
Electronic Energy	-589.99089798	Eh
One Electron Energy	-941.02109971	Eh
Two Electron Energy	351.03020173	Eh
Potential Energy	-760.51124052	Eh
Kinetic Energy	379.08451659	Eh
Virial Ratio	2.00617859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88502	-0.00836	-0.89339
y	-0.48086	-0.00418	-0.48505
z	-0.66120	-0.01774	-0.67894
μ [Debye]			3.10720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42672393	Eh
Dispersion correction	-0.00414395	Eh
Final Single Point Energy	-381.39493756	Eh
CPCM Dielectric	-0.05117773	Eh
Nuclear Repulsion	208.56417406	Eh

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