/5H2O/5H2O-solo/gas CONF5_orca

Title:	/5H2O/5H2O-solo/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495399
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF5_orca
O	-0.435837	-1.569918	1.554003
H	-0.089316	-1.791083	2.418658
H	0.332580	-1.603305	0.934684
H	-1.235118	-0.109949	1.441157
O	1.643995	-1.536751	-0.121946
H	2.489567	-1.316294	0.269767
O	1.218587	0.430201	-1.858980
H	0.495698	1.005408	-1.507692
H	1.485862	-0.838639	-0.803715
H	0.918002	0.135656	-2.719734
O	-1.725786	0.736256	1.300863
H	-2.643327	0.481741	1.190559
O	-0.772171	1.902061	-0.888342
H	-0.509747	2.781829	-0.614055
H	-1.150201	1.473348	-0.081350

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	0.957402
O1	H3	0.987489
H4	O11	0.988180
O5	H9	0.988522
O5	H6	0.957618
O7	H8	0.988350
O7	H10	0.958126
O11	H12	0.958554
O13	H14	0.958171
O13	H15	0.988907

Total SCF energy

	Value	Units
Total Energy	-381.39476607	Eh
Nuclear Repulsion	207.39141034	Eh
Electronic Energy	-588.78617641	Eh
One Electron Energy	-938.76363663	Eh
Two Electron Energy	349.97746022	Eh
Potential Energy	-760.57091014	Eh
Kinetic Energy	379.17614407	Eh
Virial Ratio	2.00585116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19679	-0.03947	0.15732
y	0.24556	-0.03383	0.21173
z	0.46370	-0.05525	0.40844
μ [Debye]			1.23586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39476607	Eh
Dispersion correction	-0.00397543	Eh
Final Single Point Energy	-381.3626905	Eh
Nuclear Repulsion	207.39141034	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF5_orca
O	-0.435885	-1.569503	1.554221
H	-0.088554	-1.786217	2.420187
H	0.332440	-1.603450	0.934212
H	-1.236977	-0.111172	1.442354
O	1.642460	-1.536586	-0.122972
H	2.490900	-1.321368	0.267243
O	1.219676	0.431570	-1.858220
H	0.495385	1.005896	-1.508027
H	1.486815	-0.836966	-0.803993
H	0.920252	0.136737	-2.719505
O	-1.726633	0.735796	1.301700
H	-2.644016	0.481234	1.190475
O	-0.772494	1.900646	-0.888324
H	-0.509237	2.780325	-0.614587
H	-1.151343	1.473618	-0.080887

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	0.957863
O1	H3	0.987870
H4	O11	0.988383
O5	H9	0.988677
O5	H6	0.958351
O7	H8	0.988475
O7	H10	0.958328
O11	H12	0.958522
O13	H14	0.958160
O13	H15	0.988855

Total SCF energy

	Value	Units
Total Energy	-381.39477527	Eh
Nuclear Repulsion	207.39555277	Eh
Electronic Energy	-588.79032805	Eh
One Electron Energy	-938.77496052	Eh
Two Electron Energy	349.98463247	Eh
Potential Energy	-760.56685636	Eh
Kinetic Energy	379.17208109	Eh
Virial Ratio	2.00586197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20095	-0.03960	0.16134
y	0.24537	-0.03341	0.21196
z	0.46168	-0.05593	0.40575
μ [Debye]			1.23374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39477527	Eh
Dispersion correction	-0.00397511	Eh
Final Single Point Energy	-381.36268956	Eh
Nuclear Repulsion	207.39555277	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF5_orca
O	-0.435991	-1.568353	1.555140
H	-0.086894	-1.777278	2.422575
H	0.332112	-1.602401	0.934308
H	-1.236759	-0.110867	1.441487
O	1.639282	-1.537352	-0.125190
H	2.491569	-1.329922	0.261732
O	1.222604	0.434384	-1.856720
H	0.496171	1.006237	-1.506213
H	1.485372	-0.834523	-0.803694
H	0.924037	0.139500	-2.718417
O	-1.728464	0.735656	1.302952
H	-2.644973	0.478346	1.190416
O	-0.773516	1.898462	-0.888859
H	-0.509401	2.777573	-0.614048
H	-1.152362	1.471101	-0.081589

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	0.958103
O1	H3	0.988218
H4	O11	0.988720
O5	H9	0.988951
O5	H6	0.958712
O7	H8	0.988724
O7	H10	0.958447
O11	H12	0.958573
O13	H14	0.958183
O13	H15	0.988861

Total SCF energy

	Value	Units
Total Energy	-381.39479163	Eh
Nuclear Repulsion	207.40772279	Eh
Electronic Energy	-588.80251442	Eh
One Electron Energy	-938.79832471	Eh
Two Electron Energy	349.99581030	Eh
Potential Energy	-760.56530322	Eh
Kinetic Energy	379.17051159	Eh
Virial Ratio	2.00586617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20896	-0.04014	0.16882
y	0.24319	-0.03242	0.21077
z	0.45939	-0.05661	0.40278
μ [Debye]			1.23260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39479163	Eh
Dispersion correction	-0.00397673	Eh
Final Single Point Energy	-381.3626912	Eh
Nuclear Repulsion	207.40772279	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF5_orca
O	-0.434841	-1.565713	1.557743
H	-0.081873	-1.762739	2.426307
H	0.331719	-1.601084	0.934970
H	-1.238450	-0.112005	1.441251
O	1.633377	-1.538966	-0.128669
H	2.491213	-1.345299	0.252682
O	1.227043	0.438839	-1.853380
H	0.497379	1.007793	-1.504270
H	1.484410	-0.832046	-0.804406
H	0.931841	0.144385	-2.716359
O	-1.731117	0.734239	1.302989
H	-2.647213	0.475145	1.190477
O	-0.774897	1.895278	-0.889258
H	-0.510921	2.774307	-0.613910
H	-1.154882	1.468432	-0.082281

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	0.958024
O1	H3	0.988287
H4	O11	0.988922
O5	H9	0.989216
O5	H6	0.958550
O7	H8	0.988937
O7	H10	0.958426
O11	H12	0.958656
O13	H14	0.958223
O13	H15	0.988837

Total SCF energy

	Value	Units
Total Energy	-381.39481360	Eh
Nuclear Repulsion	207.46464835	Eh
Electronic Energy	-588.85946195	Eh
One Electron Energy	-938.91224846	Eh
Two Electron Energy	350.05278651	Eh
Potential Energy	-760.56631979	Eh
Kinetic Energy	379.17150619	Eh
Virial Ratio	2.00586359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21982	-0.04083	0.17899
y	0.24100	-0.03149	0.20951
z	0.45414	-0.05680	0.39734
μ [Debye]			1.22907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948136	Eh
Dispersion correction	-0.00397846	Eh
Final Single Point Energy	-381.36269324	Eh
Nuclear Repulsion	207.46464835	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF5_orca
O	-0.434841	-1.565713	1.557743
H	-0.081873	-1.762739	2.426307
H	0.331719	-1.601084	0.934970
H	-1.238450	-0.112005	1.441251
O	1.633377	-1.538966	-0.128669
H	2.491213	-1.345299	0.252682
O	1.227043	0.438839	-1.853380
H	0.497379	1.007793	-1.504270
H	1.484410	-0.832046	-0.804406
H	0.931841	0.144385	-2.716359
O	-1.731117	0.734239	1.302989
H	-2.647213	0.475145	1.190477
O	-0.774897	1.895278	-0.889258
H	-0.510921	2.774307	-0.613910
H	-1.154882	1.468432	-0.082281

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	0.958024
O1	H3	0.988287
H4	O11	0.988922
O5	H9	0.989216
O5	H6	0.958550
O7	H8	0.988937
O7	H10	0.958426
O11	H12	0.958656
O13	H14	0.958223
O13	H15	0.988837

Total SCF energy

	Value	Units
Total Energy	-381.39480761	Eh
Nuclear Repulsion	207.46464835	Eh
Electronic Energy	-588.85945597	Eh
One Electron Energy	-938.91189663	Eh
Two Electron Energy	350.05244066	Eh
Potential Energy	-760.56593378	Eh
Kinetic Energy	379.17112617	Eh
Virial Ratio	2.00586459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21982	-0.04081	0.17901
y	0.24100	-0.03149	0.20951
z	0.45414	-0.05679	0.39736
μ [Debye]			1.22912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480761	Eh
Dispersion correction	-0.00397846	Eh
Final Single Point Energy	-381.36268726	Eh
Nuclear Repulsion	207.46464835	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License