/5H2O/5H2O-solo/water CONF26_orca

Title:	/5H2O/5H2O-solo/water CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495433
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 CONF26_orca
O	1.839435	-1.035378	-0.487649
H	1.814586	-0.145706	-0.069254
H	1.525401	-0.881244	-1.383585
H	-2.640611	-0.530368	-0.764059
O	-0.386127	-2.090206	0.681229
H	-0.631367	-2.865887	0.166853
O	1.562515	1.439012	0.642147
H	0.738679	1.667082	0.151237
H	0.434983	-1.755136	0.254387
H	1.251197	1.207528	1.525113
O	-2.215674	-0.200266	0.033207
H	-1.564053	-0.898795	0.275279
O	-0.722326	1.924628	-0.735208
H	-1.283847	1.161363	-0.463312
H	-1.142388	2.692488	-0.332682

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	0.983457
O1	H3	0.961809
H4	O11	0.961859
O5	H9	0.984219
O5	H6	0.962500
O7	H10	0.964434
O7	H8	0.985756
O11	H12	0.985470
O13	H14	0.985803
O13	H15	0.963373

Solvation input


CPCM Dielectric	-0.05251376Eh
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	-381.42636647	Eh
Nuclear Repulsion	209.29987957	Eh
Electronic Energy	-590.72624604	Eh
One Electron Energy	-942.25568278	Eh
Two Electron Energy	351.52943674	Eh
Potential Energy	-760.49666890	Eh
Kinetic Energy	379.07030242	Eh
Virial Ratio	2.00621537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37594	-0.02740	-1.40335
y	-0.35313	-0.02897	-0.38211
z	-0.75535	-0.01635	-0.77170
μ [Debye]			4.18503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42636647	Eh
Dispersion correction	-0.0042381	Eh
Final Single Point Energy	-381.39489617	Eh
CPCM Dielectric	-0.05251376	Eh
Nuclear Repulsion	209.29987957	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF26_orca
O	1.835148	-1.035377	-0.482129
H	1.808231	-0.137708	-0.080602
H	1.534811	-0.896097	-1.386009
H	-2.636617	-0.528267	-0.767610
O	-0.388322	-2.089020	0.681916
H	-0.628951	-2.862126	0.162199
O	1.559608	1.434920	0.639605
H	0.734336	1.662917	0.151472
H	0.434924	-1.750803	0.261908
H	1.254468	1.212701	1.525105
O	-2.215098	-0.199598	0.031972
H	-1.563673	-0.898067	0.274998
O	-0.723268	1.926065	-0.732032
H	-1.282538	1.160076	-0.463544
H	-1.142657	2.689498	-0.323552

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	0.983747
O1	H3	0.962601
H4	O11	0.961786
O5	H9	0.984140
O5	H6	0.962134
O7	H10	0.962602
O7	H8	0.985561
O11	H12	0.985533
O13	H14	0.985702
O13	H15	0.962067

Solvation input


CPCM Dielectric	-0.05243065Eh
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	-381.42649006	Eh
Nuclear Repulsion	209.48735245	Eh
Electronic Energy	-590.91384252	Eh
One Electron Energy	-942.63237641	Eh
Two Electron Energy	351.71853389	Eh
Potential Energy	-760.50438944	Eh
Kinetic Energy	379.07789937	Eh
Virial Ratio	2.00619554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35159	-0.02721	-1.37880
y	-0.35114	-0.02575	-0.37689
z	-0.76935	-0.01540	-0.78474
μ [Debye]			4.14473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42649006	Eh
Dispersion correction	-0.00424216	Eh
Final Single Point Energy	-381.39495441	Eh
CPCM Dielectric	-0.05243065	Eh
Nuclear Repulsion	209.48735245	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF26_orca
O	1.832050	-1.040019	-0.472088
H	1.792087	-0.137421	-0.079501
H	1.552609	-0.914168	-1.385607
H	-2.625338	-0.525547	-0.778686
O	-0.388770	-2.085178	0.683530
H	-0.627911	-2.854065	0.157575
O	1.554494	1.426861	0.623080
H	0.723428	1.657982	0.146086
H	0.432868	-1.742031	0.263595
H	1.267290	1.225900	1.518326
O	-2.213612	-0.200186	0.027360
H	-1.562036	-0.897946	0.273612
O	-0.729318	1.929407	-0.724523
H	-1.284004	1.159385	-0.458020
H	-1.143434	2.686122	-0.301040

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	0.985091
O1	H3	0.963557
H4	O11	0.961815
O5	H9	0.984472
O5	H6	0.961771
O7	H10	0.961424
O7	H8	0.985703
O11	H12	0.985931
O13	H14	0.985715
O13	H15	0.960962

Solvation input


CPCM Dielectric	-0.05255346Eh
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	-381.42671792	Eh
Nuclear Repulsion	209.84440799	Eh
Electronic Energy	-591.27112591	Eh
One Electron Energy	-943.34914923	Eh
Two Electron Energy	352.07802332	Eh
Potential Energy	-760.51385153	Eh
Kinetic Energy	379.08713360	Eh
Virial Ratio	2.00617163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31857	-0.02791	-1.34647
y	-0.33591	-0.01607	-0.35197
z	-0.76442	-0.01394	-0.77836
μ [Debye]			4.05312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42671792	Eh
Dispersion correction	-0.00425176	Eh
Final Single Point Energy	-381.39500538	Eh
CPCM Dielectric	-0.05255346	Eh
Nuclear Repulsion	209.84440799	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF26_orca
O	1.831603	-1.043651	-0.466448
H	1.791738	-0.138721	-0.077394
H	1.558195	-0.922105	-1.381575
H	-2.619171	-0.525637	-0.786342
O	-0.390201	-2.083129	0.683508
H	-0.629255	-2.851178	0.156051
O	1.553752	1.423262	0.612709
H	0.720907	1.656857	0.138660
H	0.434227	-1.741699	0.265965
H	1.272387	1.232729	1.512686
O	-2.213340	-0.200761	0.022937
H	-1.561373	-0.897449	0.272110
O	-0.734132	1.933088	-0.717584
H	-1.288293	1.160640	-0.455569
H	-1.146645	2.686837	-0.286011

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	0.985825
O1	H3	0.962799
H4	O11	0.961861
O5	H9	0.985189
O5	H6	0.961903
O7	H10	0.961992
O7	H8	0.986367
O11	H12	0.986165
O13	H14	0.986115
O13	H15	0.961540

Solvation input


CPCM Dielectric	-0.05245882Eh
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	-381.42682724	Eh
Nuclear Repulsion	209.95808302	Eh
Electronic Energy	-591.38491026	Eh
One Electron Energy	-943.58508561	Eh
Two Electron Energy	352.20017535	Eh
Potential Energy	-760.51152490	Eh
Kinetic Energy	379.08469767	Eh
Virial Ratio	2.00617838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30069	-0.02848	-1.32916
y	-0.33073	-0.01249	-0.34322
z	-0.75883	-0.01348	-0.77231
μ [Debye]			4.00359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42682724	Eh
Dispersion correction	-0.00425335	Eh
Final Single Point Energy	-381.39502874	Eh
CPCM Dielectric	-0.05245882	Eh
Nuclear Repulsion	209.95808302	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF26_orca
O	1.834721	-1.048353	-0.458146
H	1.795070	-0.141244	-0.072317
H	1.562864	-0.930866	-1.373003
H	-2.615456	-0.526023	-0.795469
O	-0.390765	-2.081254	0.683918
H	-0.632776	-2.850533	0.159177
O	1.555608	1.424727	0.600287
H	0.720193	1.657809	0.128532
H	0.434797	-1.743420	0.263463
H	1.277877	1.234425	1.501495
O	-2.212350	-0.202737	0.015660
H	-1.559614	-0.899173	0.264555
O	-0.741261	1.938077	-0.706672
H	-1.296334	1.165481	-0.444916
H	-1.152178	2.692148	-0.272849

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	0.986551
O1	H3	0.961599
H4	O11	0.961737
O5	H9	0.986137
O5	H6	0.962140
O7	H10	0.962042
O7	H8	0.987319
O11	H12	0.986426
O13	H14	0.986675
O13	H15	0.962122

Solvation input


CPCM Dielectric	-0.05246464Eh
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	-381.42690647	Eh
Nuclear Repulsion	209.98888065	Eh
Electronic Energy	-591.41578712	Eh
One Electron Energy	-943.65183001	Eh
Two Electron Energy	352.23604289	Eh
Potential Energy	-760.50994296	Eh
Kinetic Energy	379.08303650	Eh
Virial Ratio	2.00618300

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29637	-0.02950	-1.32587
y	-0.33487	-0.01131	-0.34618
z	-0.75864	-0.01439	-0.77303
μ [Debye]			3.99906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42690647	Eh
Dispersion correction	-0.00425176	Eh
Final Single Point Energy	-381.39504249	Eh
CPCM Dielectric	-0.05246464	Eh
Nuclear Repulsion	209.98888065	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF26_orca
O	1.834721	-1.048353	-0.458146
H	1.795070	-0.141244	-0.072317
H	1.562864	-0.930866	-1.373003
H	-2.615456	-0.526023	-0.795469
O	-0.390765	-2.081254	0.683918
H	-0.632776	-2.850533	0.159177
O	1.555608	1.424727	0.600287
H	0.720193	1.657809	0.128532
H	0.434797	-1.743420	0.263463
H	1.277877	1.234425	1.501495
O	-2.212350	-0.202737	0.015660
H	-1.559614	-0.899173	0.264555
O	-0.741261	1.938077	-0.706672
H	-1.296334	1.165481	-0.444916
H	-1.152178	2.692148	-0.272849

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	0.986551
O1	H3	0.961599
H4	O11	0.961737
O5	H9	0.986137
O5	H6	0.962140
O7	H10	0.962042
O7	H8	0.987319
O11	H12	0.986426
O13	H14	0.986675
O13	H15	0.962122

Solvation input


CPCM Dielectric	-0.05246616Eh
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	-381.42691501	Eh
Nuclear Repulsion	209.98888065	Eh
Electronic Energy	-591.41579566	Eh
One Electron Energy	-943.65251648	Eh
Two Electron Energy	352.23672082	Eh
Potential Energy	-760.51061679	Eh
Kinetic Energy	379.08370178	Eh
Virial Ratio	2.00618126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29637	-0.02965	-1.32602
y	-0.33487	-0.01141	-0.34628
z	-0.75864	-0.01454	-0.77318
μ [Debye]			3.99963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42691501	Eh
Dispersion correction	-0.00425176	Eh
Final Single Point Energy	-381.39505103	Eh
CPCM Dielectric	-0.05246616	Eh
Nuclear Repulsion	209.98888065	Eh

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