/5H2O/5H2O-solo/gas CONF8_orca

Title:	/5H2O/5H2O-solo/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495405
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF8_orca
O	-0.298040	0.749284	2.091906
H	-0.718733	-0.071874	1.733468
H	0.225505	0.467213	2.843104
H	-2.324583	-1.412576	1.077058
O	-0.687120	-1.528273	-1.478669
H	-0.005656	-0.841082	-1.684241
O	1.179724	0.330178	-1.913730
H	2.084411	0.012970	-1.941547
H	-0.343322	-2.352188	-1.828607
H	1.147858	0.966643	-1.156578
O	-1.367243	-1.457550	1.085888
H	-1.098267	-1.529098	0.137225
O	1.118794	1.938703	0.190338
H	0.682183	2.776714	0.031687
H	0.611853	1.505142	0.920914

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	0.989829
O1	H3	0.958103
H4	O11	0.958436
O5	H6	0.989386
O5	H9	0.958900
O7	H10	0.989637
O7	H8	0.959090
O11	H12	0.988650
O13	H15	0.989296
O13	H14	0.958155

Total SCF energy

	Value	Units
Total Energy	-381.39485389	Eh
Nuclear Repulsion	207.64017238	Eh
Electronic Energy	-589.03502627	Eh
One Electron Energy	-939.27267372	Eh
Two Electron Energy	350.23764745	Eh
Potential Energy	-760.56219684	Eh
Kinetic Energy	379.16734295	Eh
Virial Ratio	2.00587474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30716	-0.05814	0.24902
y	-0.45182	0.05343	-0.39840
z	0.15067	-0.01060	0.14007
μ [Debye]			1.24613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39485389	Eh
Dispersion correction	-0.00398242	Eh
Final Single Point Energy	-381.36269381	Eh
Nuclear Repulsion	207.64017238	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF8_orca
O	-0.298404	0.750430	2.093235
H	-0.719238	-0.069788	1.733419
H	0.224978	0.465742	2.843631
H	-2.325117	-1.412181	1.074524
O	-0.686035	-1.530026	-1.479053
H	-0.007618	-0.841030	-1.684681
O	1.177399	0.329482	-1.913975
H	2.082131	0.015451	-1.944955
H	-0.340039	-2.353538	-1.824928
H	1.148350	0.965951	-1.156853
O	-1.367755	-1.457424	1.085208
H	-1.097992	-1.528575	0.136791
O	1.120824	1.938446	0.191650
H	0.683303	2.776016	0.032813
H	0.612582	1.505250	0.921385

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	0.989609
O1	H3	0.958160
H4	O11	0.958490
O5	H6	0.988559
O5	H9	0.957870
O7	H10	0.989530
O7	H8	0.958183
O11	H12	0.988600
O13	H15	0.989182
O13	H14	0.958216

Total SCF energy

	Value	Units
Total Energy	-381.39484380	Eh
Nuclear Repulsion	207.62760708	Eh
Electronic Energy	-589.02245089	Eh
One Electron Energy	-939.24260094	Eh
Two Electron Energy	350.22015005	Eh
Potential Energy	-760.56778542	Eh
Kinetic Energy	379.17294161	Eh
Virial Ratio	2.00585986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30738	-0.05635	0.25103
y	-0.44824	0.05257	-0.39567
z	0.14734	-0.01117	0.13617
μ [Debye]			1.24032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948438	Eh
Dispersion correction	-0.00398219	Eh
Final Single Point Energy	-381.36269623	Eh
Nuclear Repulsion	207.62760708	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF8_orca
O	-0.298404	0.750430	2.093235
H	-0.719238	-0.069788	1.733419
H	0.224978	0.465742	2.843631
H	-2.325117	-1.412181	1.074524
O	-0.686035	-1.530026	-1.479053
H	-0.007618	-0.841030	-1.684681
O	1.177399	0.329482	-1.913975
H	2.082131	0.015451	-1.944955
H	-0.340039	-2.353538	-1.824928
H	1.148350	0.965951	-1.156853
O	-1.367755	-1.457424	1.085208
H	-1.097992	-1.528575	0.136791
O	1.120824	1.938446	0.191650
H	0.683303	2.776016	0.032813
H	0.612582	1.505250	0.921385

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	0.989609
O1	H3	0.958160
H4	O11	0.958490
O5	H6	0.988559
O5	H9	0.957870
O7	H10	0.989530
O7	H8	0.958183
O11	H12	0.988600
O13	H15	0.989182
O13	H14	0.958216

Total SCF energy

	Value	Units
Total Energy	-381.39483244	Eh
Nuclear Repulsion	207.62760708	Eh
Electronic Energy	-589.02243952	Eh
One Electron Energy	-939.24190893	Eh
Two Electron Energy	350.21946940	Eh
Potential Energy	-760.56704830	Eh
Kinetic Energy	379.17221586	Eh
Virial Ratio	2.00586176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30738	-0.05642	0.25096
y	-0.44824	0.05259	-0.39565
z	0.14734	-0.01120	0.13614
μ [Debye]			1.24016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483244	Eh
Dispersion correction	-0.00398219	Eh
Final Single Point Energy	-381.36268487	Eh
Nuclear Repulsion	207.62760708	Eh

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