/5H2O/5H2O-solo/gas CONF13_orca

Title:	/5H2O/5H2O-solo/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495369
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 CONF13_orca
O	-0.327009	0.750356	2.085582
H	-0.828594	0.003583	1.676646
H	0.146743	0.366063	2.824261
H	-1.145535	-1.518782	0.100544
O	-0.332355	-1.771968	-1.355244
H	-0.860741	-1.950015	-2.133632
O	1.121834	0.377050	-1.945012
H	1.145590	0.968559	-1.152847
H	0.223919	-0.987262	-1.582781
H	2.037214	0.151084	-2.117146
O	-1.608809	-1.277816	0.938143
H	-2.503028	-1.047884	0.684760
O	1.228416	1.870008	0.249170
H	0.887563	2.760402	0.154026
H	0.681407	1.451966	0.959032

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	0.958002
O1	H2	0.988173
H4	O11	0.987046
O5	H6	0.957486
O5	H9	0.988422
O7	H8	0.988925
O7	H10	0.958442
O11	H12	0.957444
O13	H15	0.988879
O13	H14	0.958141

Total SCF energy

	Value	Units
Total Energy	-381.39478272	Eh
Nuclear Repulsion	207.47009530	Eh
Electronic Energy	-588.86487802	Eh
One Electron Energy	-938.90799692	Eh
Two Electron Energy	350.04311890	Eh
Potential Energy	-760.57117863	Eh
Kinetic Energy	379.17639591	Eh
Virial Ratio	2.00585054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31598	0.03819	-0.27779
y	0.25175	-0.02997	0.22178
z	-0.44316	0.08051	-0.36265
μ [Debye]			1.29074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39478272	Eh
Dispersion correction	-0.00398185	Eh
Final Single Point Energy	-381.36270517	Eh
Nuclear Repulsion	207.4700953	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF13_orca
O	-0.327364	0.750563	2.084635
H	-0.828497	0.002459	1.676883
H	0.145518	0.368104	2.825473
H	-1.147891	-1.518737	0.097688
O	-0.332037	-1.771057	-1.355311
H	-0.862679	-1.946942	-2.133189
O	1.123388	0.376989	-1.945462
H	1.146819	0.968661	-1.153245
H	0.225045	-0.986849	-1.582792
H	2.039002	0.151136	-2.116711
O	-1.607561	-1.278591	0.937850
H	-2.505064	-1.052248	0.689721
O	1.228447	1.869162	0.248393
H	0.888550	2.759950	0.152584
H	0.680946	1.452739	0.959013

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	0.958506
O1	H2	0.988461
H4	O11	0.987339
O5	H6	0.957920
O5	H9	0.988469
O7	H8	0.989056
O7	H10	0.958480
O11	H12	0.958285
O13	H15	0.989013
O13	H14	0.958234

Total SCF energy

	Value	Units
Total Energy	-381.39480257	Eh
Nuclear Repulsion	207.47278359	Eh
Electronic Energy	-588.86758616	Eh
One Electron Energy	-938.91983540	Eh
Two Electron Energy	350.05224924	Eh
Potential Energy	-760.56696525	Eh
Kinetic Energy	379.17216268	Eh
Virial Ratio	2.00586182

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32295	0.03976	-0.28319
y	0.25315	-0.03038	0.22277
z	-0.43681	0.07918	-0.35763
μ [Debye]			1.29039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480257	Eh
Dispersion correction	-0.00398116	Eh
Final Single Point Energy	-381.36271376	Eh
Nuclear Repulsion	207.47278359	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF13_orca
O	-0.328763	0.751755	2.083520
H	-0.828876	0.002818	1.675460
H	0.143093	0.370373	2.825753
H	-1.146094	-1.517669	0.097802
O	-0.333815	-1.768978	-1.355869
H	-0.866345	-1.941192	-2.133434
O	1.125627	0.376622	-1.945862
H	1.148192	0.968033	-1.153218
H	0.225669	-0.986099	-1.582568
H	2.041518	0.150612	-2.115600
O	-1.605974	-1.280184	0.939032
H	-2.505809	-1.058976	0.693851
O	1.228977	1.868194	0.247655
H	0.888541	2.758782	0.151472
H	0.680683	1.451242	0.957582

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	0.958650
O1	H2	0.988702
H4	O11	0.987703
O5	H6	0.958047
O5	H9	0.988592
O7	H8	0.989222
O7	H10	0.958513
O11	H12	0.958514
O13	H15	0.989177
O13	H14	0.958277

Total SCF energy

	Value	Units
Total Energy	-381.39481629	Eh
Nuclear Repulsion	207.48272769	Eh
Electronic Energy	-588.87754398	Eh
One Electron Energy	-938.94073315	Eh
Two Electron Energy	350.06318917	Eh
Potential Energy	-760.56490590	Eh
Kinetic Energy	379.17008961	Eh
Virial Ratio	2.00586736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32589	0.03997	-0.28593
y	0.25229	-0.03051	0.22178
z	-0.43270	0.07814	-0.35456
μ [Debye]			1.28770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481629	Eh
Dispersion correction	-0.00398201	Eh
Final Single Point Energy	-381.36271588	Eh
Nuclear Repulsion	207.48272769	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF13_orca
O	-0.328763	0.751755	2.083520
H	-0.828876	0.002818	1.675460
H	0.143093	0.370373	2.825753
H	-1.146094	-1.517669	0.097802
O	-0.333815	-1.768978	-1.355869
H	-0.866345	-1.941192	-2.133434
O	1.125627	0.376622	-1.945862
H	1.148192	0.968033	-1.153218
H	0.225669	-0.986099	-1.582568
H	2.041518	0.150612	-2.115600
O	-1.605974	-1.280184	0.939032
H	-2.505809	-1.058976	0.693851
O	1.228977	1.868194	0.247655
H	0.888541	2.758782	0.151472
H	0.680683	1.451242	0.957582

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	0.958650
O1	H2	0.988702
H4	O11	0.987703
O5	H6	0.958047
O5	H9	0.988592
O7	H8	0.989222
O7	H10	0.958513
O11	H12	0.958514
O13	H15	0.989177
O13	H14	0.958277

Total SCF energy

	Value	Units
Total Energy	-381.39480740	Eh
Nuclear Repulsion	207.48272769	Eh
Electronic Energy	-588.87753509	Eh
One Electron Energy	-938.94023911	Eh
Two Electron Energy	350.06270402	Eh
Potential Energy	-760.56434131	Eh
Kinetic Energy	379.16953392	Eh
Virial Ratio	2.00586881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32589	0.03997	-0.28592
y	0.25229	-0.03050	0.22179
z	-0.43270	0.07813	-0.35458
μ [Debye]			1.28774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948074	Eh
Dispersion correction	-0.00398201	Eh
Final Single Point Energy	-381.36270698	Eh
Nuclear Repulsion	207.48272769	Eh

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