/5H2O/5H2O-solo/gas CONF28_orca

Title:	/5H2O/5H2O-solo/gas CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495391
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/gas CONF28_orca
O	-0.922489	1.040630	1.711804
H	-0.960762	0.071372	1.519573
H	-1.835590	1.333944	1.735058
H	-0.676891	-1.708041	0.210328
O	0.016318	-1.869523	-1.318859
H	0.471167	-1.027777	-1.569139
O	1.265173	0.401254	-1.922011
H	0.964818	0.773024	-2.753397
H	0.668389	-2.563239	-1.439454
H	1.047878	1.084483	-1.240242
O	-1.022067	-1.548787	1.122540
H	-0.480071	-2.084272	1.706763
O	0.587717	2.225202	-0.116097
H	-0.007141	1.815580	0.560456
H	1.328286	2.578365	0.377979

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	0.988877
O1	H3	0.959337
H4	O11	0.988250
O5	H6	0.988971
O5	H9	0.959678
O7	H8	0.958973
O7	H10	0.989357
O11	H12	0.960115
O13	H15	0.957746
O13	H14	0.989631

Total SCF energy

	Value	Units
Total Energy	-381.39483788	Eh
Nuclear Repulsion	207.36108750	Eh
Electronic Energy	-588.75592538	Eh
One Electron Energy	-938.70888512	Eh
Two Electron Energy	349.95295974	Eh
Potential Energy	-760.55489193	Eh
Kinetic Energy	379.16005405	Eh
Virial Ratio	2.00589404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55833	-0.08944	0.46889
y	-0.18654	0.03169	-0.15486
z	0.12749	0.00126	0.12876
μ [Debye]			1.29710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483788	Eh
Dispersion correction	-0.00397638	Eh
Final Single Point Energy	-381.36272032	Eh
Nuclear Repulsion	207.3610875	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF28_orca
O	-0.921568	1.038631	1.711874
H	-0.957939	0.069570	1.519137
H	-1.834125	1.331102	1.730758
H	-0.677725	-1.709357	0.212397
O	0.016566	-1.867614	-1.316125
H	0.470959	-1.026403	-1.567981
O	1.264775	0.402160	-1.924004
H	0.963015	0.772915	-2.754791
H	0.667864	-2.559812	-1.436568
H	1.050720	1.086595	-1.242323
O	-1.024406	-1.550780	1.123621
H	-0.483726	-2.085057	1.706951
O	0.588109	2.225611	-0.115900
H	-0.006129	1.814216	0.559779
H	1.328360	2.580435	0.378490

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	0.988711
O1	H3	0.958466
H4	O11	0.987757
O5	H6	0.988706
O5	H9	0.958036
O7	H8	0.958502
O7	H10	0.989424
O11	H12	0.958155
O13	H15	0.958276
O13	H14	0.989397

Total SCF energy

	Value	Units
Total Energy	-381.39483814	Eh
Nuclear Repulsion	207.38342525	Eh
Electronic Energy	-588.77826338	Eh
One Electron Energy	-938.74650735	Eh
Two Electron Energy	349.96824396	Eh
Potential Energy	-760.56545651	Eh
Kinetic Energy	379.17061837	Eh
Virial Ratio	2.00586601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56128	-0.08932	0.47196
y	-0.18463	0.03028	-0.15435
z	0.12229	0.00148	0.12377
μ [Debye]			1.30076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483814	Eh
Dispersion correction	-0.0039768	Eh
Final Single Point Energy	-381.3627371	Eh
Nuclear Repulsion	207.38342525	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF28_orca
O	-0.919619	1.034610	1.710176
H	-0.958080	0.065548	1.519098
H	-1.831105	1.329272	1.724837
H	-0.680812	-1.710844	0.215045
O	0.017771	-1.864421	-1.311516
H	0.470082	-1.022890	-1.565177
O	1.265123	0.404259	-1.928103
H	0.958819	0.774009	-2.757417
H	0.669870	-2.554794	-1.431843
H	1.053273	1.087811	-1.245033
O	-1.028591	-1.554902	1.125906
H	-0.488866	-2.089555	1.708263
O	0.590278	2.226336	-0.116166
H	-0.002357	1.812663	0.559174
H	1.328984	2.585108	0.378099

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	0.988469
O1	H3	0.958044
H4	O11	0.987388
O5	H6	0.988485
O5	H9	0.957249
O7	H8	0.958279
O7	H10	0.989297
O11	H12	0.957234
O13	H15	0.958489
O13	H14	0.989154

Total SCF energy

	Value	Units
Total Energy	-381.39482854	Eh
Nuclear Repulsion	207.37607174	Eh
Electronic Energy	-588.77090028	Eh
One Electron Energy	-938.72770209	Eh
Two Electron Energy	349.95680181	Eh
Potential Energy	-760.57109109	Eh
Kinetic Energy	379.17626255	Eh
Virial Ratio	2.00585101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55758	-0.08750	0.47008
y	-0.17932	0.02829	-0.15103
z	0.12023	0.00070	0.12093
μ [Debye]			1.29211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482854	Eh
Dispersion correction	-0.00397646	Eh
Final Single Point Energy	-381.36274156	Eh
Nuclear Repulsion	207.37607174	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF28_orca
O	-0.916958	1.029890	1.707664
H	-0.956675	0.060179	1.520065
H	-1.828020	1.326362	1.716574
H	-0.683842	-1.713752	0.219275
O	0.019821	-1.859798	-1.305530
H	0.470779	-1.018606	-1.562039
O	1.264091	0.408240	-1.933555
H	0.952601	0.775589	-2.762030
H	0.672843	-2.549517	-1.425364
H	1.057053	1.093298	-1.250988
O	-1.035673	-1.560524	1.128930
H	-0.498738	-2.096970	1.712460
O	0.593575	2.227762	-0.116262
H	0.003637	1.809527	0.558314
H	1.330315	2.590525	0.377874

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	0.988489
O1	H3	0.958128
H4	O11	0.987287
O5	H6	0.988314
O5	H9	0.957345
O7	H8	0.958302
O7	H10	0.988973
O11	H12	0.957382
O13	H15	0.958412
O13	H14	0.988939

Total SCF energy

	Value	Units
Total Energy	-381.39482098	Eh
Nuclear Repulsion	207.33238566	Eh
Electronic Energy	-588.72720664	Eh
One Electron Energy	-938.64041801	Eh
Two Electron Energy	349.91321138	Eh
Potential Energy	-760.57010101	Eh
Kinetic Energy	379.17528003	Eh
Virial Ratio	2.00585360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55788	-0.08682	0.47107
y	-0.17855	0.02722	-0.15133
z	0.11790	-0.00024	0.11766
μ [Debye]			1.29269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482098	Eh
Dispersion correction	-0.00397449	Eh
Final Single Point Energy	-381.36274575	Eh
Nuclear Repulsion	207.33238566	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF28_orca
O	-0.914233	1.026803	1.704787
H	-0.957578	0.056686	1.519442
H	-1.824665	1.325953	1.712484
H	-0.686125	-1.715475	0.222255
O	0.023010	-1.857398	-1.300862
H	0.471180	-1.015131	-1.559219
O	1.263129	0.411586	-1.938371
H	0.946312	0.778971	-2.764990
H	0.678248	-2.545742	-1.420654
H	1.057365	1.094906	-1.253891
O	-1.041405	-1.564829	1.131276
H	-0.507327	-2.104124	1.715827
O	0.596714	2.229187	-0.116997
H	0.007671	1.808260	0.556703
H	1.332542	2.592552	0.377634

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	0.988614
O1	H3	0.958351
H4	O11	0.987541
O5	H6	0.988442
O5	H9	0.957865
O7	H8	0.958459
O7	H10	0.988827
O11	H12	0.958007
O13	H15	0.958195
O13	H14	0.988950

Total SCF energy

	Value	Units
Total Energy	-381.39481695	Eh
Nuclear Repulsion	207.27797267	Eh
Electronic Energy	-588.67278961	Eh
One Electron Energy	-938.53333913	Eh
Two Electron Energy	349.86054952	Eh
Potential Energy	-760.56654292	Eh
Kinetic Energy	379.17172597	Eh
Virial Ratio	2.00586302

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55202	-0.08544	0.46658
y	-0.17799	0.02690	-0.15110
z	0.12146	-0.00098	0.12049
μ [Debye]			1.28365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481695	Eh
Dispersion correction	-0.0039731	Eh
Final Single Point Energy	-381.36274667	Eh
Nuclear Repulsion	207.27797267	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF28_orca
O	-0.914233	1.026803	1.704787
H	-0.957578	0.056686	1.519442
H	-1.824665	1.325953	1.712484
H	-0.686125	-1.715475	0.222255
O	0.023010	-1.857398	-1.300862
H	0.471180	-1.015131	-1.559219
O	1.263129	0.411586	-1.938371
H	0.946312	0.778971	-2.764990
H	0.678248	-2.545742	-1.420654
H	1.057365	1.094906	-1.253891
O	-1.041405	-1.564829	1.131276
H	-0.507327	-2.104124	1.715827
O	0.596714	2.229187	-0.116997
H	0.007671	1.808260	0.556703
H	1.332542	2.592552	0.377634

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	0.988614
O1	H3	0.958351
H4	O11	0.987541
O5	H6	0.988442
O5	H9	0.957865
O7	H8	0.958459
O7	H10	0.988827
O11	H12	0.958007
O13	H15	0.958195
O13	H14	0.988950

Total SCF energy

	Value	Units
Total Energy	-381.39480749	Eh
Nuclear Repulsion	207.27797267	Eh
Electronic Energy	-588.67278015	Eh
One Electron Energy	-938.53282019	Eh
Two Electron Energy	349.86004004	Eh
Potential Energy	-760.56593499	Eh
Kinetic Energy	379.17112750	Eh
Virial Ratio	2.00586458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55202	-0.08542	0.46660
y	-0.17799	0.02690	-0.15110
z	0.12146	-0.00097	0.12050
μ [Debye]			1.28370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480749	Eh
Dispersion correction	-0.0039731	Eh
Final Single Point Energy	-381.36273721	Eh
Nuclear Repulsion	207.27797267	Eh

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