/5H2O/5H2O-solo/gas CONF12_orca

Title:	/5H2O/5H2O-solo/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495367
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 CONF12_orca
O	1.779534	1.286157	0.531711
H	1.683079	2.236830	0.599622
H	1.543966	1.054765	-0.399174
H	-1.463744	-0.922541	-0.786284
O	-1.741983	-1.194649	0.833098
H	-1.011215	-0.797701	1.368522
O	0.999816	0.637304	-1.934166
H	0.176825	0.092417	-1.875715
H	-2.547091	-0.785532	1.153365
H	0.798937	1.343748	-2.548893
O	-1.236911	-0.784243	-1.739107
H	-1.136356	-1.664410	-2.105087
O	0.209599	-0.040440	2.212867
H	0.793909	0.474423	1.603742
H	0.789287	-0.654021	2.666408

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	0.987715
O1	H2	0.957964
H4	O11	0.989167
O5	H6	0.989075
O5	H9	0.958200
O7	H10	0.957760
O7	H8	0.988753
O11	H12	0.958513
O13	H14	0.988704
O13	H15	0.958238

Total SCF energy

	Value	Units
Total Energy	-381.39486669	Eh
Nuclear Repulsion	207.43014850	Eh
Electronic Energy	-588.82501519	Eh
One Electron Energy	-938.84206055	Eh
Two Electron Energy	350.01704535	Eh
Potential Energy	-760.56938096	Eh
Kinetic Energy	379.17451428	Eh
Virial Ratio	2.00585575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32671	0.04797	-0.27874
y	0.47421	-0.06505	0.40917
z	-0.11012	0.03277	-0.07735
μ [Debye]			1.27368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39486669	Eh
Dispersion correction	-0.00397519	Eh
Final Single Point Energy	-381.36275241	Eh
Nuclear Repulsion	207.4301485	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF12_orca
O	1.779533	1.286139	0.531708
H	1.683104	2.236844	0.599620
H	1.543948	1.054767	-0.399163
H	-1.463741	-0.922540	-0.786289
O	-1.741981	-1.194651	0.833107
H	-1.011214	-0.797699	1.368513
O	0.999820	0.637309	-1.934183
H	0.176832	0.092397	-1.875713
H	-2.547095	-0.785533	1.153362
H	0.798926	1.343763	-2.548884
O	-1.236918	-0.784245	-1.739103
H	-1.136349	-1.664411	-2.105088
O	0.209601	-0.040437	2.212864
H	0.793905	0.474424	1.603741
H	0.789283	-0.654021	2.666417

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	0.987701
O1	H2	0.957993
H4	O11	0.989156
O5	H6	0.989066
O5	H9	0.958201
O7	H10	0.957754
O7	H8	0.988765
O11	H12	0.958515
O13	H14	0.988698
O13	H15	0.958242

Total SCF energy

	Value	Units
Total Energy	-381.39486942	Eh
Nuclear Repulsion	207.42998681	Eh
Electronic Energy	-588.82485623	Eh
One Electron Energy	-938.84178373	Eh
Two Electron Energy	350.01692750	Eh
Potential Energy	-760.56939530	Eh
Kinetic Energy	379.17452588	Eh
Virial Ratio	2.00585573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32671	0.04796	-0.27875
y	0.47425	-0.06505	0.40919
z	-0.11010	0.03277	-0.07733
μ [Debye]			1.27374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39486942	Eh
Dispersion correction	-0.00397519	Eh
Final Single Point Energy	-381.36275515	Eh
Nuclear Repulsion	207.42998681	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF12_orca
O	1.779533	1.286139	0.531708
H	1.683104	2.236844	0.599620
H	1.543948	1.054767	-0.399163
H	-1.463741	-0.922540	-0.786289
O	-1.741981	-1.194651	0.833107
H	-1.011214	-0.797699	1.368513
O	0.999820	0.637309	-1.934183
H	0.176832	0.092397	-1.875713
H	-2.547095	-0.785533	1.153362
H	0.798926	1.343763	-2.548884
O	-1.236918	-0.784245	-1.739103
H	-1.136349	-1.664411	-2.105088
O	0.209601	-0.040437	2.212864
H	0.793905	0.474424	1.603741
H	0.789283	-0.654021	2.666417

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	0.987701
O1	H2	0.957993
H4	O11	0.989156
O5	H6	0.989066
O5	H9	0.958201
O7	H10	0.957754
O7	H8	0.988765
O11	H12	0.958515
O13	H14	0.988698
O13	H15	0.958242

Total SCF energy

	Value	Units
Total Energy	-381.39486791	Eh
Nuclear Repulsion	207.42998681	Eh
Electronic Energy	-588.82485472	Eh
One Electron Energy	-938.84176142	Eh
Two Electron Energy	350.01690670	Eh
Potential Energy	-760.56937147	Eh
Kinetic Energy	379.17450356	Eh
Virial Ratio	2.00585578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32671	0.04796	-0.27875
y	0.47425	-0.06506	0.40918
z	-0.11010	0.03277	-0.07733
μ [Debye]			1.27372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39486791	Eh
Dispersion correction	-0.00397519	Eh
Final Single Point Energy	-381.36275364	Eh
Nuclear Repulsion	207.42998681	Eh

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