/6H2O/6Agua-solo/basicity/gas CONF68

Title:	/6H2O/6Agua-solo/basicity/gas CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498965
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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]

19
/6H2O/6Agua-solo/basicity/gas CONF68_orca
O	1.130483	0.474761	0.262947
H	0.036166	0.286271	-0.161953
H	1.832723	0.499236	-0.437082
H	2.091965	-0.834706	3.031863
H	-2.774454	-2.187217	0.899630
H	-3.170242	2.490786	-1.155430
O	3.043648	0.522237	-1.557965
H	2.894380	0.279639	-2.474839
O	-1.053084	0.121364	-0.623752
H	-1.672958	0.886756	-0.516064
H	3.649457	1.267267	-1.569750
H	-1.500900	-0.711681	-0.325699
O	-2.164993	-2.139480	0.159523
H	-2.499498	-2.744358	-0.506756
O	1.782275	-1.197424	2.198688
H	2.304043	-1.986811	2.035978
O	-2.775710	2.109207	-0.367685
H	-2.694720	2.822076	0.270080
H	1.401951	-0.156431	0.978649

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.188948
O1	H3	0.991857
O1	H19	0.992133
H2	O9	1.194537
H4	O15	0.960028
H5	O13	0.959937
H6	O17	0.960104
O7	H8	0.960100
O7	H11	0.960319
O9	H10	0.990790
O9	H12	0.991634
O13	H14	0.960051
O15	H16	0.960129
O17	H18	0.959941

Total SCF energy

	Value	Units
Total Energy	-458.05231336	Eh
Nuclear Repulsion	277.74594695	Eh
Electronic Energy	-735.79826031	Eh
One Electron Energy	-1174.77486763	Eh
Two Electron Energy	438.97660732	Eh
Potential Energy	-913.38353971	Eh
Kinetic Energy	455.33122635	Eh
Virial Ratio	2.00597606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01740	0.01681	-0.00059
y	0.12182	0.01853	0.14035
z	-0.07162	-0.00819	-0.07981
μ [Debye]			0.41039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05231336	Eh
Dispersion correction	-0.00465886	Eh
Final Single Point Energy	-458.01885237	Eh
Nuclear Repulsion	277.74594695	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF68_orca
O	1.128907	0.478041	0.263483
H	0.037623	0.282166	-0.165774
H	1.832996	0.504974	-0.434438
H	2.094403	-0.834163	3.032051
H	-2.774119	-2.187591	0.898414
H	-3.170805	2.490281	-1.153032
O	3.043303	0.520021	-1.556190
H	2.891897	0.276150	-2.472421
O	-1.053447	0.120789	-0.624864
H	-1.672383	0.886406	-0.513558
H	3.651196	1.263379	-1.570516
H	-1.501317	-0.712518	-0.327883
O	-2.165671	-2.139411	0.157227
H	-2.500986	-2.744650	-0.508740
O	1.783056	-1.193826	2.197720
H	2.301823	-1.985032	2.033422
O	-2.774601	2.107836	-0.366535
H	-2.692281	2.820183	0.271641
H	1.400940	-0.151548	0.980379

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.188919
O1	H3	0.991746
O1	H19	0.992131
H2	O9	1.194671
H4	O15	0.960418
H5	O13	0.960150
H6	O17	0.960114
O7	H8	0.960144
O7	H11	0.960375
O9	H10	0.990778
O9	H12	0.991557
O13	H14	0.960345
O15	H16	0.960271
O17	H18	0.959939

Total SCF energy

	Value	Units
Total Energy	-458.05231740	Eh
Nuclear Repulsion	277.79680964	Eh
Electronic Energy	-735.84912704	Eh
One Electron Energy	-1174.87790938	Eh
Two Electron Energy	439.02878234	Eh
Potential Energy	-913.38288804	Eh
Kinetic Energy	455.33057063	Eh
Virial Ratio	2.00597752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01460	0.01662	0.00203
y	0.11454	0.01955	0.13409
z	-0.06923	-0.00790	-0.07712
μ [Debye]			0.39322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0523174	Eh
Dispersion correction	-0.00466044	Eh
Final Single Point Energy	-458.01884573	Eh
Nuclear Repulsion	277.79680964	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF68_orca
O	1.128286	0.481621	0.264640
H	0.036388	0.287081	-0.163708
H	1.831990	0.505985	-0.433570
H	2.098129	-0.832787	3.032230
H	-2.773678	-2.187942	0.896093
H	-3.171882	2.489538	-1.149310
O	3.042870	0.517205	-1.554524
H	2.889424	0.271850	-2.470054
O	-1.052537	0.120498	-0.626184
H	-1.673146	0.885080	-0.516932
H	3.653312	1.258492	-1.571436
H	-1.499472	-0.713175	-0.328777
O	-2.166032	-2.139504	0.154046
H	-2.502789	-2.744191	-0.512039
O	1.783727	-1.189537	2.197426
H	2.299456	-1.982360	2.030678
O	-2.774431	2.104940	-0.364469
H	-2.688376	2.816448	0.274200
H	1.399298	-0.147758	0.982083

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.188936
O1	H3	0.991610
O1	H19	0.992114
H2	O9	1.194735
H4	O15	0.960738
H5	O13	0.960320
H6	O17	0.960135
O7	H8	0.960177
O7	H11	0.960433
O9	H10	0.990796
O9	H12	0.991571
O13	H14	0.960584
O15	H16	0.960390
O17	H18	0.959972

Total SCF energy

	Value	Units
Total Energy	-458.05233550	Eh
Nuclear Repulsion	277.85576408	Eh
Electronic Energy	-735.90809958	Eh
One Electron Energy	-1174.99494330	Eh
Two Electron Energy	439.08684372	Eh
Potential Energy	-913.38213594	Eh
Kinetic Energy	455.32980044	Eh
Virial Ratio	2.00597926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01547	0.01618	0.00071
y	0.10991	0.02033	0.13024
z	-0.06947	-0.00744	-0.07691
μ [Debye]			0.38445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0523355	Eh
Dispersion correction	-0.00466262	Eh
Final Single Point Energy	-458.01885255	Eh
Nuclear Repulsion	277.85576408	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF68_orca
O	1.126727	0.487147	0.266370
H	0.035559	0.290241	-0.162749
H	1.830824	0.508573	-0.431653
H	2.103886	-0.829226	3.031537
H	-2.773313	-2.188364	0.891524
H	-3.173405	2.488421	-1.143256
O	3.042049	0.512425	-1.552384
H	2.886063	0.264784	-2.466838
O	-1.051491	0.120000	-0.628516
H	-1.673992	0.883330	-0.518966
H	3.656417	1.250363	-1.572693
H	-1.497714	-0.715034	-0.333483
O	-2.165964	-2.140877	0.149417
H	-2.505269	-2.743198	-0.517178
O	1.783469	-1.183704	2.198402
H	2.296642	-1.977061	2.026936
O	-2.774222	2.101849	-0.360228
H	-2.683410	2.812523	0.278744
H	1.397684	-0.140712	0.985420

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.188933
O1	H3	0.991689
O1	H19	0.992299
H2	O9	1.194822
H4	O15	0.960435
H5	O13	0.960131
H6	O17	0.960166
O7	H8	0.960148
O7	H11	0.960423
O9	H10	0.991051
O9	H12	0.991686
O13	H14	0.960348
O15	H16	0.960293
O17	H18	0.959995

Total SCF energy

	Value	Units
Total Energy	-458.05234398	Eh
Nuclear Repulsion	277.91583970	Eh
Electronic Energy	-735.96818368	Eh
One Electron Energy	-1175.11054617	Eh
Two Electron Energy	439.14236248	Eh
Potential Energy	-913.38290241	Eh
Kinetic Energy	455.33055843	Eh
Virial Ratio	2.00597760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01203	0.01554	0.00350
y	0.10568	0.02144	0.12712
z	-0.07501	-0.00623	-0.08124
μ [Debye]			0.38357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05234398	Eh
Dispersion correction	-0.00466513	Eh
Final Single Point Energy	-458.01885805	Eh
Nuclear Repulsion	277.9158397	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF68_orca
O	1.124627	0.493553	0.268020
H	0.035112	0.292523	-0.163233
H	1.829360	0.512668	-0.429530
H	2.110440	-0.822893	3.031534
H	-2.772671	-2.190052	0.884696
H	-3.175430	2.487527	-1.135175
O	3.040874	0.505327	-1.550173
H	2.882287	0.255289	-2.463512
O	-1.050462	0.119510	-0.631388
H	-1.674092	0.882030	-0.520904
H	3.659215	1.239809	-1.573921
H	-1.495749	-0.715766	-0.335824
O	-2.166305	-2.142635	0.141831
H	-2.507906	-2.742846	-0.525360
O	1.784021	-1.175692	2.200142
H	2.293867	-1.970226	2.024503
O	-2.774149	2.098720	-0.354322
H	-2.678093	2.808224	0.285205
H	1.395588	-0.133596	0.987839

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.188880
O1	H3	0.991761
O1	H19	0.992409
H2	O9	1.194811
H4	O15	0.960328
H5	O13	0.960092
H6	O17	0.960171
O7	H8	0.960134
O7	H11	0.960403
O9	H10	0.991241
O9	H12	0.991627
O13	H14	0.960254
O15	H16	0.960248
O17	H18	0.960009

Total SCF energy

	Value	Units
Total Energy	-458.05235505	Eh
Nuclear Repulsion	277.97644867	Eh
Electronic Energy	-736.02880372	Eh
One Electron Energy	-1175.22663582	Eh
Two Electron Energy	439.19783210	Eh
Potential Energy	-913.38387305	Eh
Kinetic Energy	455.33151800	Eh
Virial Ratio	2.00597551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00692	0.01490	0.00798
y	0.10060	0.02287	0.12348
z	-0.07773	-0.00577	-0.08350
μ [Debye]			0.37942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05235505	Eh
Dispersion correction	-0.00466798	Eh
Final Single Point Energy	-458.01886245	Eh
Nuclear Repulsion	277.97644867	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF68_orca
O	1.124627	0.493553	0.268020
H	0.035112	0.292523	-0.163233
H	1.829360	0.512668	-0.429530
H	2.110440	-0.822893	3.031534
H	-2.772671	-2.190052	0.884696
H	-3.175430	2.487527	-1.135175
O	3.040874	0.505327	-1.550173
H	2.882287	0.255289	-2.463512
O	-1.050462	0.119510	-0.631388
H	-1.674092	0.882030	-0.520904
H	3.659215	1.239809	-1.573921
H	-1.495749	-0.715766	-0.335824
O	-2.166305	-2.142635	0.141831
H	-2.507906	-2.742846	-0.525360
O	1.784021	-1.175692	2.200142
H	2.293867	-1.970226	2.024503
O	-2.774149	2.098720	-0.354322
H	-2.678093	2.808224	0.285205
H	1.395588	-0.133596	0.987839

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.188880
O1	H3	0.991761
O1	H19	0.992409
H2	O9	1.194811
H4	O15	0.960328
H5	O13	0.960092
H6	O17	0.960171
O7	H8	0.960134
O7	H11	0.960403
O9	H10	0.991241
O9	H12	0.991627
O13	H14	0.960254
O15	H16	0.960248
O17	H18	0.960009

Total SCF energy

	Value	Units
Total Energy	-458.05235417	Eh
Nuclear Repulsion	277.97644867	Eh
Electronic Energy	-736.02880284	Eh
One Electron Energy	-1175.22662863	Eh
Two Electron Energy	439.19782579	Eh
Potential Energy	-913.38381339	Eh
Kinetic Energy	455.33145922	Eh
Virial Ratio	2.00597564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00692	0.01486	0.00795
y	0.10060	0.02294	0.12354
z	-0.07773	-0.00576	-0.08348
μ [Debye]			0.37953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05235417	Eh
Dispersion correction	-0.00466798	Eh
Final Single Point Energy	-458.01886157	Eh
Nuclear Repulsion	277.97644867	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results