/9H2O/9Agua-solo/gas CONF7

Title:	/9H2O/9Agua-solo/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497357
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 CONF7_orca
O	0.077362	1.235634	-3.073846
H	-0.707438	1.135635	-3.614669
H	0.312954	0.331818	-2.782197
H	-1.578077	1.389906	0.027661
H	-1.892708	-0.977046	-0.045409
H	1.675142	-1.516326	0.701303
O	1.537496	1.507390	1.103433
H	0.878499	1.163047	1.768669
O	-0.538045	2.362432	-0.666377
H	0.271718	2.268897	-0.139474
H	2.151115	2.063278	1.587184
H	-0.305849	2.050068	-1.566814
O	-1.527346	-1.858737	-0.247534
H	-0.928855	-1.720734	-0.999890
O	-2.158631	0.744115	0.533296
H	-3.028553	1.142761	0.590824
O	2.155974	-0.999610	0.032602
H	2.106779	-0.080438	0.356148
O	0.614074	-1.240874	-2.047232
H	1.253331	-1.128736	-1.281236
H	1.006748	-1.900481	-2.622716
O	0.187999	-2.143130	1.719577
H	-0.502424	-2.125666	0.999878
H	0.114454	-2.992480	2.157559
O	-0.306743	0.463544	2.657662
H	-1.094276	0.614735	2.106481
H	-0.135604	-0.489299	2.563535

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	0.978492
O1	H2	0.958332
H4	O15	1.004866
H5	O13	0.975563
H6	O17	0.972294
O7	H11	0.958934
O7	H8	0.997691
O9	H12	0.980955
O9	H10	0.970614
O13	H14	0.971224
O15	H16	0.958641
O17	H18	0.975694
O19	H21	0.959404
O19	H20	1.003979
O22	H24	0.958453
O22	H23	0.997475
O25	H26	0.973071
O25	H27	0.972655

Total SCF energy

	Value	Units
Total Energy	-686.55539258	Eh
Nuclear Repulsion	616.83212952	Eh
Electronic Energy	-1303.38752210	Eh
One Electron Energy	-2176.32432647	Eh
Two Electron Energy	872.93680437	Eh
Potential Energy	-1368.93724211	Eh
Kinetic Energy	682.38184952	Eh
Virial Ratio	2.00611614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40563	0.13312	-0.27251
y	-0.75960	0.08458	-0.67503
z	-0.18006	-0.01242	-0.19248
μ [Debye]			1.91391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55539258	Eh
Dispersion correction	-0.01068469	Eh
Final Single Point Energy	-686.48286177	Eh
Nuclear Repulsion	616.83212952	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF7_orca
O	0.079436	1.235442	-3.072513
H	-0.702338	1.138427	-3.618263
H	0.312010	0.330885	-2.780904
H	-1.579157	1.387686	0.024838
H	-1.893012	-0.974957	-0.046292
H	1.675662	-1.517131	0.701063
O	1.537664	1.506900	1.102922
H	0.876171	1.165433	1.767524
O	-0.539214	2.362118	-0.665270
H	0.271554	2.268579	-0.139288
H	2.151315	2.062983	1.585817
H	-0.307861	2.051743	-1.566510
O	-1.525107	-1.856661	-0.244432
H	-0.929171	-1.721566	-0.999299
O	-2.159465	0.744883	0.535326
H	-3.029885	1.142455	0.590129
O	2.154435	-0.999947	0.031391
H	2.105421	-0.080597	0.354512
O	0.613228	-1.242343	-2.047508
H	1.251855	-1.125423	-1.281373
H	1.008577	-1.900934	-2.621998
O	0.190086	-2.145060	1.719417
H	-0.505461	-2.123470	1.004167
H	0.114643	-2.993307	2.158920
O	-0.304092	0.461327	2.656341
H	-1.093267	0.614232	2.107953
H	-0.134938	-0.492021	2.561767

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	0.978443
O1	H2	0.958345
H4	O15	1.005262
H5	O13	0.975713
H6	O17	0.972195
O7	H11	0.958636
O7	H8	0.997932
O9	H12	0.980862
O9	H10	0.970954
O13	H14	0.971192
O15	H16	0.958487
O17	H18	0.975712
O19	H21	0.959209
O19	H20	1.004230
O22	H24	0.958320
O22	H23	0.997915
O25	H26	0.973091
O25	H27	0.972846

Total SCF energy

	Value	Units
Total Energy	-686.55541844	Eh
Nuclear Repulsion	616.93101911	Eh
Electronic Energy	-1303.48643755	Eh
One Electron Energy	-2176.53115473	Eh
Two Electron Energy	873.04471718	Eh
Potential Energy	-1368.93654460	Eh
Kinetic Energy	682.38112617	Eh
Virial Ratio	2.00611724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41770	0.13498	-0.28272
y	-0.74938	0.08201	-0.66736
z	-0.19027	-0.00957	-0.19984
μ [Debye]			1.91099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55541844	Eh
Dispersion correction	-0.01068717	Eh
Final Single Point Energy	-686.48286493	Eh
Nuclear Repulsion	616.93101911	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF7_orca
O	0.081785	1.235486	-3.071707
H	-0.696584	1.140714	-3.622720
H	0.312173	0.330354	-2.780125
H	-1.581240	1.391094	0.026734
H	-1.892271	-0.973119	-0.044441
H	1.674499	-1.517111	0.700563
O	1.535924	1.508373	1.101821
H	0.878278	1.161646	1.767873
O	-0.540393	2.361945	-0.665075
H	0.270404	2.268696	-0.138747
H	2.151188	2.063002	1.584031
H	-0.308653	2.051838	-1.566159
O	-1.523704	-1.854941	-0.241114
H	-0.929050	-1.721785	-0.997340
O	-2.161151	0.745513	0.534596
H	-3.032280	1.141199	0.590307
O	2.152330	-0.999143	0.030830
H	2.102903	-0.079754	0.353769
O	0.612685	-1.242819	-2.047660
H	1.251029	-1.126897	-1.280856
H	1.007857	-1.901041	-2.622530
O	0.189370	-2.145183	1.721611
H	-0.501700	-2.125731	1.001501
H	0.114737	-2.993595	2.160788
O	-0.302888	0.460535	2.654718
H	-1.092667	0.613373	2.107241
H	-0.133494	-0.492981	2.560530

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	0.978449
O1	H2	0.958361
H4	O15	1.005483
H5	O13	0.975772
H6	O17	0.972191
O7	H11	0.958483
O7	H8	0.998170
O9	H12	0.980725
O9	H10	0.971138
O13	H14	0.971196
O15	H16	0.958403
O17	H18	0.975709
O19	H21	0.959110
O19	H20	1.004445
O22	H24	0.958253
O22	H23	0.998256
O25	H26	0.973058
O25	H27	0.973015

Total SCF energy

	Value	Units
Total Energy	-686.55545467	Eh
Nuclear Repulsion	617.03190117	Eh
Electronic Energy	-1303.58735584	Eh
One Electron Energy	-2176.73872041	Eh
Two Electron Energy	873.15136456	Eh
Potential Energy	-1368.93673839	Eh
Kinetic Energy	682.38128371	Eh
Virial Ratio	2.00611707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41017	0.13274	-0.27743
y	-0.75714	0.08344	-0.67370
z	-0.19612	-0.00774	-0.20386
μ [Debye]			1.92305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55545467	Eh
Dispersion correction	-0.01068968	Eh
Final Single Point Energy	-686.48287339	Eh
Nuclear Repulsion	617.03190117	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF7_orca
O	0.084370	1.236370	-3.071397
H	-0.691182	1.142302	-3.626319
H	0.314056	0.330878	-2.780101
H	-1.582312	1.393415	0.028882
H	-1.890036	-0.973442	-0.038792
H	1.673748	-1.516568	0.699875
O	1.534974	1.508109	1.100511
H	0.876287	1.162599	1.766462
O	-0.541616	2.361939	-0.664946
H	0.267664	2.268477	-0.136589
H	2.150505	2.063050	1.582439
H	-0.307731	2.050304	-1.564922
O	-1.523140	-1.855050	-0.239639
H	-0.927577	-1.719734	-0.994674
O	-2.162606	0.745369	0.533109
H	-3.033929	1.140660	0.590368
O	2.151122	-0.998162	0.030112
H	2.101257	-0.078831	0.353124
O	0.612220	-1.242510	-2.048012
H	1.251032	-1.131544	-1.280738
H	1.005317	-1.900684	-2.624575
O	0.190066	-2.145809	1.721366
H	-0.503500	-2.124284	1.003391
H	0.114288	-2.993644	2.161671
O	-0.301795	0.459002	2.653565
H	-1.091687	0.611562	2.106283
H	-0.130704	-0.494120	2.557987

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	0.978532
O1	H2	0.958263
H4	O15	1.005460
H5	O13	0.975800
H6	O17	0.972221
O7	H11	0.958693
O7	H8	0.998367
O9	H12	0.980701
O9	H10	0.970995
O13	H14	0.971125
O15	H16	0.958508
O17	H18	0.975701
O19	H21	0.959241
O19	H20	1.004541
O22	H24	0.958350
O22	H23	0.998491
O25	H26	0.972996
O25	H27	0.973062

Total SCF energy

	Value	Units
Total Energy	-686.55549321	Eh
Nuclear Repulsion	617.11505828	Eh
Electronic Energy	-1303.67055149	Eh
One Electron Energy	-2176.90104166	Eh
Two Electron Energy	873.23049017	Eh
Potential Energy	-1368.93702345	Eh
Kinetic Energy	682.38153024	Eh
Virial Ratio	2.00611676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40926	0.13250	-0.27676
y	-0.75588	0.08361	-0.67228
z	-0.18775	-0.00933	-0.19708
μ [Debye]			1.91462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55549321	Eh
Dispersion correction	-0.01069351	Eh
Final Single Point Energy	-686.48287333	Eh
Nuclear Repulsion	617.11505828	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF7_orca
O	0.086378	1.236988	-3.070593
H	-0.687888	1.143731	-3.627388
H	0.314972	0.331080	-2.779639
H	-1.582215	1.389774	0.026120
H	-1.889842	-0.972333	-0.038018
H	1.673638	-1.516655	0.699895
O	1.534299	1.507839	1.099441
H	0.876627	1.161674	1.766100
O	-0.542711	2.361887	-0.664318
H	0.266897	2.268394	-0.136628
H	2.150095	2.063005	1.580978
H	-0.309132	2.050658	-1.564613
O	-1.523334	-1.854284	-0.238222
H	-0.928521	-1.719736	-0.994054
O	-2.162574	0.745373	0.534905
H	-3.033925	1.141074	0.589750
O	2.150547	-0.998516	0.029570
H	2.100879	-0.079024	0.352393
O	0.610862	-1.243072	-2.047854
H	1.250019	-1.129317	-1.281181
H	1.005196	-1.900964	-2.624021
O	0.189922	-2.145166	1.722004
H	-0.502201	-2.125096	1.002551
H	0.114474	-2.992920	2.162608
O	-0.301106	0.458562	2.653448
H	-1.091776	0.611325	2.107451
H	-0.130494	-0.494652	2.557764

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	0.978560
O1	H2	0.958230
H4	O15	1.005451
H5	O13	0.975832
H6	O17	0.972238
O7	H11	0.958797
O7	H8	0.998397
O9	H12	0.980792
O9	H10	0.970908
O13	H14	0.971179
O15	H16	0.958561
O17	H18	0.975780
O19	H21	0.959317
O19	H20	1.004614
O22	H24	0.958390
O22	H23	0.998524
O25	H26	0.972938
O25	H27	0.973078

Total SCF energy

	Value	Units
Total Energy	-686.55552338	Eh
Nuclear Repulsion	617.17886796	Eh
Electronic Energy	-1303.73439134	Eh
One Electron Energy	-2177.02971941	Eh
Two Electron Energy	873.29532807	Eh
Potential Energy	-1368.93685062	Eh
Kinetic Energy	682.38132724	Eh
Virial Ratio	2.00611710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40599	0.13156	-0.27443
y	-0.75679	0.08389	-0.67290
z	-0.19701	-0.00749	-0.20451
μ [Debye]			1.91890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55552338	Eh
Dispersion correction	-0.01069611	Eh
Final Single Point Energy	-686.48287588	Eh
Nuclear Repulsion	617.17886796	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF7_orca
O	0.086378	1.236988	-3.070593
H	-0.687888	1.143731	-3.627388
H	0.314972	0.331080	-2.779639
H	-1.582215	1.389774	0.026120
H	-1.889842	-0.972333	-0.038018
H	1.673638	-1.516655	0.699895
O	1.534299	1.507839	1.099441
H	0.876627	1.161674	1.766100
O	-0.542711	2.361887	-0.664318
H	0.266897	2.268394	-0.136628
H	2.150095	2.063005	1.580978
H	-0.309132	2.050658	-1.564613
O	-1.523334	-1.854284	-0.238222
H	-0.928521	-1.719736	-0.994054
O	-2.162574	0.745373	0.534905
H	-3.033925	1.141074	0.589750
O	2.150547	-0.998516	0.029570
H	2.100879	-0.079024	0.352393
O	0.610862	-1.243072	-2.047854
H	1.250019	-1.129317	-1.281181
H	1.005196	-1.900964	-2.624021
O	0.189922	-2.145166	1.722004
H	-0.502201	-2.125096	1.002551
H	0.114474	-2.992920	2.162608
O	-0.301106	0.458562	2.653448
H	-1.091776	0.611325	2.107451
H	-0.130494	-0.494652	2.557764

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	0.978560
O1	H2	0.958230
H4	O15	1.005451
H5	O13	0.975832
H6	O17	0.972238
O7	H11	0.958797
O7	H8	0.998397
O9	H12	0.980792
O9	H10	0.970908
O13	H14	0.971179
O15	H16	0.958561
O17	H18	0.975780
O19	H21	0.959317
O19	H20	1.004614
O22	H24	0.958390
O22	H23	0.998524
O25	H26	0.972938
O25	H27	0.973078

Total SCF energy

	Value	Units
Total Energy	-686.55551985	Eh
Nuclear Repulsion	617.17886796	Eh
Electronic Energy	-1303.73438781	Eh
One Electron Energy	-2177.02951570	Eh
Two Electron Energy	873.29512789	Eh
Potential Energy	-1368.93663433	Eh
Kinetic Energy	682.38111448	Eh
Virial Ratio	2.00611741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40599	0.13153	-0.27446
y	-0.75679	0.08390	-0.67288
z	-0.19701	-0.00744	-0.20445
μ [Debye]			1.91885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55551985	Eh
Dispersion correction	-0.01069611	Eh
Final Single Point Energy	-686.48287235	Eh
Nuclear Repulsion	617.17886796	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