/9H2O/9Agua-solo/gas CONF8

Title:	/9H2O/9Agua-solo/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497359
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/gas CONF8_orca
O	1.011364	-1.264925	-1.825422
H	0.878542	-1.752060	-0.995124
H	0.155906	-0.838067	-2.011862
H	-2.254637	0.222693	-0.380509
H	3.310024	0.814670	-1.445858
H	-0.942414	-2.327272	1.248399
O	1.690521	0.135065	1.634802
H	2.152653	0.439099	0.834930
O	-1.265786	0.387939	-2.011151
H	-0.748711	1.209093	-1.781106
H	0.925180	0.736949	1.719026
H	-1.732264	0.577995	-2.827057
O	2.457885	0.763207	-1.010343
H	1.982320	-0.028894	-1.388247
O	-2.458522	0.250553	0.569044
H	-2.356840	-0.672115	0.886275
O	-1.898520	-2.272000	1.446756
H	-1.972124	-2.352655	2.398214
O	0.192026	2.422403	-1.191247
H	-0.051319	2.420010	-0.249154
H	1.088408	2.045338	-1.209074
O	0.770212	-2.169201	0.875435
H	1.372006	-2.854612	1.170356
H	1.128055	-1.299975	1.228465
O	-0.551604	1.751092	1.453571
H	-1.322159	1.168369	1.170601
H	-0.889473	2.355447	2.116547

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	0.974051
O1	H2	0.971770
H4	O15	0.971595
H5	O13	0.958365
H6	O17	0.978028
O7	H8	0.972521
O7	H11	0.977295
O9	H10	0.997287
O9	H12	0.958867
O13	H14	0.998197
O15	H16	0.980964
O17	H18	0.957703
O19	H21	0.972624
O19	H20	0.973017
O22	H23	0.958605
O22	H24	1.004109
O25	H26	1.006674
O25	H27	0.958612

Total SCF energy

	Value	Units
Total Energy	-686.55556770	Eh
Nuclear Repulsion	617.29216121	Eh
Electronic Energy	-1303.84772891	Eh
One Electron Energy	-2177.25854377	Eh
Two Electron Energy	873.41081486	Eh
Potential Energy	-1368.93726330	Eh
Kinetic Energy	682.38169560	Eh
Virial Ratio	2.00611662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68920	-0.07916	0.61004
y	-0.12007	-0.04400	-0.16407
z	0.50102	-0.06282	0.43820
μ [Debye]			1.95419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5555677	Eh
Dispersion correction	-0.01070352	Eh
Final Single Point Energy	-686.48283124	Eh
Nuclear Repulsion	617.29216121	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF8_orca
O	1.012620	-1.264425	-1.824203
H	0.879306	-1.752309	-0.994483
H	0.156528	-0.839163	-2.011238
H	-2.253226	0.220190	-0.380618
H	3.310931	0.815592	-1.445600
H	-0.943873	-2.328762	1.247259
O	1.688377	0.136098	1.634098
H	2.152037	0.439442	0.834894
O	-1.263084	0.386205	-2.011958
H	-0.754077	1.211083	-1.777512
H	0.924225	0.739134	1.717469
H	-1.731279	0.575748	-2.826852
O	2.458908	0.763327	-1.010040
H	1.982707	-0.027613	-1.389579
O	-2.458151	0.251339	0.568722
H	-2.358150	-0.670342	0.888986
O	-1.899740	-2.271072	1.446788
H	-1.972872	-2.353567	2.398626
O	0.192310	2.421043	-1.191593
H	-0.050630	2.420643	-0.249390
H	1.089047	2.045114	-1.208712
O	0.768866	-2.168291	0.875857
H	1.368223	-2.857921	1.167527
H	1.136036	-1.301515	1.225884
O	-0.552334	1.752497	1.453350
H	-1.322942	1.169628	1.171079
H	-0.889035	2.356045	2.117522

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	0.974024
O1	H2	0.971719
H4	O15	0.971705
H5	O13	0.958325
H6	O17	0.978173
O7	H8	0.972484
O7	H11	0.977001
O9	H10	0.997235
O9	H12	0.958742
O13	H14	0.998200
O15	H16	0.980849
O17	H18	0.958201
O19	H21	0.972498
O19	H20	0.973019
O22	H23	0.959109
O22	H24	1.004307
O25	H26	1.006603
O25	H27	0.958521

Total SCF energy

	Value	Units
Total Energy	-686.55558157	Eh
Nuclear Repulsion	617.35279134	Eh
Electronic Energy	-1303.90837291	Eh
One Electron Energy	-2177.39088759	Eh
Two Electron Energy	873.48251468	Eh
Potential Energy	-1368.93707572	Eh
Kinetic Energy	682.38149415	Eh
Virial Ratio	2.00611694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68870	-0.08075	0.60795
y	-0.12653	-0.04201	-0.16854
z	0.50209	-0.06285	0.43925
μ [Debye]			1.95396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55558157	Eh
Dispersion correction	-0.01070293	Eh
Final Single Point Energy	-686.48282954	Eh
Nuclear Repulsion	617.35279134	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF8_orca
O	1.012695	-1.263901	-1.824563
H	0.879252	-1.751721	-0.994835
H	0.156866	-0.837778	-2.011046
H	-2.253545	0.220610	-0.379844
H	3.311086	0.816176	-1.445866
H	-0.944062	-2.328249	1.247371
O	1.688684	0.135351	1.633139
H	2.151941	0.439326	0.833959
O	-1.264309	0.386243	-2.010763
H	-0.748558	1.208219	-1.781122
H	0.924434	0.738230	1.717257
H	-1.731221	0.574823	-2.826602
O	2.458867	0.764018	-1.010688
H	1.983476	-0.028157	-1.388769
O	-2.458044	0.251397	0.569569
H	-2.357767	-0.670428	0.889274
O	-1.900012	-2.271548	1.446870
H	-1.973043	-2.354026	2.398734
O	0.191332	2.421196	-1.191141
H	-0.051248	2.420349	-0.248876
H	1.088186	2.045520	-1.208759
O	0.768885	-2.168813	0.874382
H	1.369090	-2.856739	1.168345
H	1.131059	-1.300732	1.226603
O	-0.552059	1.752661	1.453913
H	-1.322738	1.169902	1.171568
H	-0.888524	2.356215	2.118188

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	0.974064
O1	H2	0.971712
H4	O15	0.971675
H5	O13	0.958320
H6	O17	0.978190
O7	H8	0.972469
O7	H11	0.977045
O9	H10	0.997185
O9	H12	0.958730
O13	H14	0.998240
O15	H16	0.980830
O17	H18	0.958218
O19	H21	0.972517
O19	H20	0.972990
O22	H23	0.959115
O22	H24	1.004388
O25	H26	1.006615
O25	H27	0.958513

Total SCF energy

	Value	Units
Total Energy	-686.55559632	Eh
Nuclear Repulsion	617.35568238	Eh
Electronic Energy	-1303.91127870	Eh
One Electron Energy	-2177.39320269	Eh
Two Electron Energy	873.48192400	Eh
Potential Energy	-1368.93706914	Eh
Kinetic Energy	682.38147282	Eh
Virial Ratio	2.00611699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69303	-0.08144	0.61159
y	-0.12624	-0.04181	-0.16806
z	0.50287	-0.06277	0.44010
μ [Debye]			1.96225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55559632	Eh
Dispersion correction	-0.01070428	Eh
Final Single Point Energy	-686.48283776	Eh
Nuclear Repulsion	617.35568238	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF8_orca
O	1.013904	-1.263815	-1.824902
H	0.880370	-1.751039	-0.994761
H	0.158183	-0.837371	-2.011382
H	-2.252981	0.222333	-0.379190
H	3.311667	0.816811	-1.446064
H	-0.944679	-2.327454	1.247768
O	1.688889	0.134353	1.632242
H	2.151740	0.438929	0.833030
O	-1.262910	0.384662	-2.011095
H	-0.751535	1.208646	-1.778322
H	0.924167	0.736774	1.716918
H	-1.730651	0.573488	-2.826454
O	2.459519	0.764269	-1.010777
H	1.983968	-0.027682	-1.389265
O	-2.457643	0.251477	0.570215
H	-2.357012	-0.670896	0.888251
O	-1.900605	-2.272124	1.447449
H	-1.973198	-2.354623	2.399115
O	0.191334	2.421018	-1.191613
H	-0.052100	2.420046	-0.249529
H	1.087995	2.044835	-1.208743
O	0.768344	-2.169362	0.873196
H	1.369597	-2.855438	1.168661
H	1.126062	-1.299972	1.226909
O	-0.551540	1.753088	1.454299
H	-1.322339	1.170540	1.171666
H	-0.887826	2.356657	2.118697

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	0.974109
O1	H2	0.971778
H4	O15	0.971651
H5	O13	0.958328
H6	O17	0.978125
O7	H8	0.972490
O7	H11	0.977180
O9	H10	0.997315
O9	H12	0.958774
O13	H14	0.998293
O15	H16	0.980839
O17	H18	0.957990
O19	H21	0.972527
O19	H20	0.973028
O22	H23	0.958908
O22	H24	1.004447
O25	H26	1.006665
O25	H27	0.958545

Total SCF energy

	Value	Units
Total Energy	-686.55560085	Eh
Nuclear Repulsion	617.34825925	Eh
Electronic Energy	-1303.90386009	Eh
One Electron Energy	-2177.37223375	Eh
Two Electron Energy	873.46837366	Eh
Potential Energy	-1368.93676526	Eh
Kinetic Energy	682.38116441	Eh
Virial Ratio	2.00611746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68490	-0.07963	0.60527
y	-0.11865	-0.04309	-0.16174
z	0.50714	-0.06338	0.44376
μ [Debye]			1.95146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55560085	Eh
Dispersion correction	-0.01070576	Eh
Final Single Point Energy	-686.48283642	Eh
Nuclear Repulsion	617.34825925	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF8_orca
O	1.014217	-1.263501	-1.824720
H	0.880820	-1.751056	-0.994719
H	0.158302	-0.837331	-2.011091
H	-2.252969	0.221518	-0.378899
H	3.311728	0.817444	-1.445799
H	-0.945333	-2.327929	1.247457
O	1.688151	0.134655	1.632001
H	2.151520	0.438803	0.832896
O	-1.263154	0.384438	-2.010398
H	-0.749476	1.207543	-1.779732
H	0.923852	0.737570	1.716385
H	-1.730368	0.572467	-2.826239
O	2.459460	0.764684	-1.010770
H	1.984265	-0.027518	-1.389247
O	-2.457702	0.251828	0.570441
H	-2.357709	-0.670283	0.889452
O	-1.901105	-2.271731	1.447611
H	-1.973416	-2.354968	2.399262
O	0.190935	2.420840	-1.191442
H	-0.051916	2.420299	-0.249224
H	1.087863	2.045276	-1.208887
O	0.767564	-2.168971	0.873506
H	1.368041	-2.856495	1.167265
H	1.129123	-1.300555	1.225665
O	-0.551773	1.753551	1.454292
H	-1.322473	1.170661	1.172226
H	-0.887730	2.356911	2.119039

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	0.974138
O1	H2	0.971806
H4	O15	0.971638
H5	O13	0.958329
H6	O17	0.978121
O7	H8	0.972515
O7	H11	0.977129
O9	H10	0.997283
O9	H12	0.958770
O13	H14	0.998318
O15	H16	0.980844
O17	H18	0.958017
O19	H21	0.972539
O19	H20	0.973012
O22	H23	0.958935
O22	H24	1.004434
O25	H26	1.006628
O25	H27	0.958540

Total SCF energy

	Value	Units
Total Energy	-686.55560884	Eh
Nuclear Repulsion	617.36978524	Eh
Electronic Energy	-1303.92539408	Eh
One Electron Energy	-2177.41920892	Eh
Two Electron Energy	873.49381484	Eh
Potential Energy	-1368.93713688	Eh
Kinetic Energy	682.38152804	Eh
Virial Ratio	2.00611693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69164	-0.08142	0.61023
y	-0.12421	-0.04169	-0.16590
z	0.50338	-0.06260	0.44078
μ [Debye]			1.95931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55560884	Eh
Dispersion correction	-0.01070556	Eh
Final Single Point Energy	-686.48283862	Eh
Nuclear Repulsion	617.36978524	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF8_orca
O	1.014217	-1.263501	-1.824720
H	0.880820	-1.751056	-0.994719
H	0.158302	-0.837331	-2.011091
H	-2.252969	0.221518	-0.378899
H	3.311728	0.817444	-1.445799
H	-0.945333	-2.327929	1.247457
O	1.688151	0.134655	1.632001
H	2.151520	0.438803	0.832896
O	-1.263154	0.384438	-2.010398
H	-0.749476	1.207543	-1.779732
H	0.923852	0.737570	1.716385
H	-1.730368	0.572467	-2.826239
O	2.459460	0.764684	-1.010770
H	1.984265	-0.027518	-1.389247
O	-2.457702	0.251828	0.570441
H	-2.357709	-0.670283	0.889452
O	-1.901105	-2.271731	1.447611
H	-1.973416	-2.354968	2.399262
O	0.190935	2.420840	-1.191442
H	-0.051916	2.420299	-0.249224
H	1.087863	2.045276	-1.208887
O	0.767564	-2.168971	0.873506
H	1.368041	-2.856495	1.167265
H	1.129123	-1.300555	1.225665
O	-0.551773	1.753551	1.454292
H	-1.322473	1.170661	1.172226
H	-0.887730	2.356911	2.119039

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	0.974138
O1	H2	0.971806
H4	O15	0.971638
H5	O13	0.958329
H6	O17	0.978121
O7	H8	0.972515
O7	H11	0.977129
O9	H10	0.997283
O9	H12	0.958770
O13	H14	0.998318
O15	H16	0.980844
O17	H18	0.958017
O19	H21	0.972539
O19	H20	0.973012
O22	H23	0.958935
O22	H24	1.004434
O25	H26	1.006628
O25	H27	0.958540

Total SCF energy

	Value	Units
Total Energy	-686.55560811	Eh
Nuclear Repulsion	617.36978524	Eh
Electronic Energy	-1303.92539335	Eh
One Electron Energy	-2177.41905017	Eh
Two Electron Energy	873.49365682	Eh
Potential Energy	-1368.93708345	Eh
Kinetic Energy	682.38147534	Eh
Virial Ratio	2.00611701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69164	-0.08148	0.61016
y	-0.12421	-0.04165	-0.16586
z	0.50338	-0.06257	0.44081
μ [Debye]			1.95920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55560811	Eh
Dispersion correction	-0.01070556	Eh
Final Single Point Energy	-686.48283789	Eh
Nuclear Repulsion	617.36978524	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