/5H2O/5H2O-solo/gas CONF21_orca

Title:	/5H2O/5H2O-solo/gas CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495379
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF21_orca
O	0.398593	0.551481	2.145132
H	1.179162	0.445804	2.694149
H	0.162591	-0.351389	1.821226
H	-0.442263	-1.742576	0.200719
O	-0.763874	-1.512959	-1.420395
H	-1.695928	-1.622580	-1.618513
O	-0.224303	1.005554	-2.067875
H	0.496469	1.100304	-2.691938
H	-0.545981	-0.586323	-1.688065
H	0.059110	1.500701	-1.259647
O	-0.201547	-1.854408	1.153306
H	0.493732	-2.514934	1.162466
O	0.581425	2.269665	0.127439
H	0.557309	1.634638	0.885189
H	-0.012880	2.980348	0.374392

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	0.987819
O1	H2	0.960143
H4	O11	0.988874
O5	H9	0.988827
O5	H6	0.959162
O7	H10	0.989306
O7	H8	0.958094
O11	H12	0.959058
O13	H14	0.988952
O13	H15	0.958778

Total SCF energy

	Value	Units
Total Energy	-381.39482681	Eh
Nuclear Repulsion	207.23557197	Eh
Electronic Energy	-588.63039878	Eh
One Electron Energy	-938.46859381	Eh
Two Electron Energy	349.83819504	Eh
Potential Energy	-760.55886073	Eh
Kinetic Energy	379.16403392	Eh
Virial Ratio	2.00588345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55829	-0.07395	0.48434
y	-0.06215	0.02537	-0.03678
z	0.00397	0.00048	0.00444
μ [Debye]			1.23469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482681	Eh
Dispersion correction	-0.00396847	Eh
Final Single Point Energy	-381.36272628	Eh
Nuclear Repulsion	207.23557197	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF21_orca
O	0.400258	0.551480	2.146103
H	1.181686	0.443776	2.689611
H	0.161670	-0.351030	1.823222
H	-0.443336	-1.740635	0.201348
O	-0.763563	-1.513072	-1.421251
H	-1.694741	-1.624107	-1.619246
O	-0.224284	1.006275	-2.068340
H	0.498466	1.099085	-2.690641
H	-0.546417	-0.586394	-1.689523
H	0.058220	1.499828	-1.259134
O	-0.202081	-1.853077	1.153788
H	0.493018	-2.512510	1.162338
O	0.580093	2.268638	0.128068
H	0.555847	1.635146	0.886558
H	-0.013217	2.979927	0.374643

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	0.987776
O1	H2	0.957930
H4	O11	0.988933
O5	H9	0.988865
O5	H6	0.958448
O7	H10	0.989049
O7	H8	0.958248
O11	H12	0.958169
O13	H14	0.988538
O13	H15	0.958513

Total SCF energy

	Value	Units
Total Energy	-381.39482615	Eh
Nuclear Repulsion	207.26024867	Eh
Electronic Energy	-588.65507482	Eh
One Electron Energy	-938.51185939	Eh
Two Electron Energy	349.85678457	Eh
Potential Energy	-760.56802517	Eh
Kinetic Energy	379.17319902	Eh
Virial Ratio	2.00585914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55797	-0.07344	0.48453
y	-0.06443	0.02522	-0.03921
z	0.00203	0.00108	0.00311
μ [Debye]			1.23562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482615	Eh
Dispersion correction	-0.00396906	Eh
Final Single Point Energy	-381.3627384	Eh
Nuclear Repulsion	207.26024867	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF21_orca
O	0.401829	0.551641	2.148751
H	1.187823	0.441674	2.683992
H	0.161148	-0.349962	1.825014
H	-0.444239	-1.738727	0.201579
O	-0.763103	-1.512981	-1.422367
H	-1.693493	-1.626249	-1.621492
O	-0.223789	1.006831	-2.069247
H	0.501162	1.097312	-2.689403
H	-0.546838	-0.586170	-1.690655
H	0.057472	1.499747	-1.259425
O	-0.203972	-1.850657	1.154195
H	0.491180	-2.509543	1.163803
O	0.577748	2.267596	0.129169
H	0.553807	1.633903	0.887222
H	-0.015112	2.978918	0.376366

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	0.987735
O1	H2	0.957268
H4	O11	0.988804
O5	H9	0.988801
O5	H6	0.958178
O7	H10	0.988881
O7	H8	0.958298
O11	H12	0.957841
O13	H14	0.988324
O13	H15	0.958420

Total SCF energy

	Value	Units
Total Energy	-381.39482285	Eh
Nuclear Repulsion	207.26388590	Eh
Electronic Energy	-588.65870874	Eh
One Electron Energy	-938.51440649	Eh
Two Electron Energy	349.85569775	Eh
Potential Energy	-760.57134056	Eh
Kinetic Energy	379.17651771	Eh
Virial Ratio	2.00585032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56225	-0.07452	0.48773
y	-0.06988	0.02565	-0.04423
z	-0.00333	0.00194	-0.00139
μ [Debye]			1.24479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482285	Eh
Dispersion correction	-0.00396955	Eh
Final Single Point Energy	-381.36274144	Eh
Nuclear Repulsion	207.2638859	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF21_orca
O	0.401829	0.551641	2.148751
H	1.187823	0.441674	2.683992
H	0.161148	-0.349962	1.825014
H	-0.444239	-1.738727	0.201579
O	-0.763103	-1.512981	-1.422367
H	-1.693493	-1.626249	-1.621492
O	-0.223789	1.006831	-2.069247
H	0.501162	1.097312	-2.689403
H	-0.546838	-0.586170	-1.690655
H	0.057472	1.499747	-1.259425
O	-0.203972	-1.850657	1.154195
H	0.491180	-2.509543	1.163803
O	0.577748	2.267596	0.129169
H	0.553807	1.633903	0.887222
H	-0.015112	2.978918	0.376366

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	0.987735
O1	H2	0.957268
H4	O11	0.988804
O5	H9	0.988801
O5	H6	0.958178
O7	H10	0.988881
O7	H8	0.958298
O11	H12	0.957841
O13	H14	0.988324
O13	H15	0.958420

Total SCF energy

	Value	Units
Total Energy	-381.39480873	Eh
Nuclear Repulsion	207.26388590	Eh
Electronic Energy	-588.65869463	Eh
One Electron Energy	-938.51353429	Eh
Two Electron Energy	349.85483967	Eh
Potential Energy	-760.57042723	Eh
Kinetic Energy	379.17561850	Eh
Virial Ratio	2.00585267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56225	-0.07451	0.48773
y	-0.06988	0.02564	-0.04424
z	-0.00333	0.00194	-0.00138
μ [Debye]			1.24482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480873	Eh
Dispersion correction	-0.00396955	Eh
Final Single Point Energy	-381.36272732	Eh
Nuclear Repulsion	207.2638859	Eh

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