/9H2O/9Agua-solo/basicity/gas CONF129

Title:	/9H2O/9Agua-solo/basicity/gas CONF129_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497497
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF129_orca
O	0.973200	1.635937	-2.626135
H	0.813711	1.356301	-3.531194
H	0.104243	1.700297	-2.192097
H	1.295530	0.784154	0.394716
H	3.231177	0.537456	-0.814780
H	1.366677	-1.250053	4.906456
O	-3.455761	2.612364	-0.447670
H	-3.504512	3.271212	0.247554
O	0.477784	0.909940	0.952930
H	0.280487	-0.025074	1.434415
H	-4.004289	2.940142	-1.165763
H	-0.283326	1.116872	0.274265
O	2.303519	0.289479	-0.857970
H	1.901693	0.780320	-1.632443
O	1.061658	-2.203246	-0.621158
H	1.491890	-2.998564	-0.942927
O	1.154528	-1.933882	4.266194
H	0.783179	-2.662972	4.768298
O	0.059183	-1.307667	1.905196
H	0.418148	-1.917391	1.241303
H	0.447646	-1.534589	2.781847
O	-1.387733	-1.244308	-1.671930
H	-2.127676	-1.819666	-1.460306
H	-0.583417	-1.705594	-1.377671
O	-1.187129	1.258168	-0.880347
H	-2.017611	1.769716	-0.743263
H	-1.415652	0.338701	-1.177163
H	1.669814	-1.460855	-0.794631

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	0.960606
O1	H3	0.973456
H4	O9	0.998065
H5	O13	0.961201
H6	O17	0.960502
O7	H8	0.959059
O7	H11	0.961238
O9	H12	1.040527
O9	H10	1.070049
O13	H14	1.001098
O15	H16	0.959774
O15	H28	0.975239
O17	H18	0.959990
O19	H21	0.985350
O19	H20	0.970244
O22	H24	0.972778
O22	H23	0.960904
O25	H26	0.984974
O25	H27	0.992845

Total SCF energy

	Value	Units
Total Energy	-686.92798857	Eh
Nuclear Repulsion	593.40409721	Eh
Electronic Energy	-1280.33208579	Eh
One Electron Energy	-2116.90648687	Eh
Two Electron Energy	836.57440108	Eh
Potential Energy	-1369.65189066	Eh
Kinetic Energy	682.72390208	Eh
Virial Ratio	2.00615781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10812	-0.00279	-0.11091
y	-0.67420	0.28104	-0.39316
z	0.14582	0.54373	0.68955
μ [Debye]			2.03718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92798857	Eh
Dispersion correction	-0.00986826	Eh
Final Single Point Energy	-686.86233042	Eh
Nuclear Repulsion	593.40409721	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF129_orca
O	0.974579	1.635341	-2.627146
H	0.817770	1.353911	-3.531138
H	0.104442	1.701249	-2.195854
H	1.294434	0.786049	0.395219
H	3.232105	0.539187	-0.813878
H	1.367953	-1.249686	4.904836
O	-3.458914	2.610268	-0.447140
H	-3.505690	3.269865	0.248490
O	0.476601	0.909381	0.953324
H	0.283239	-0.026168	1.435628
H	-4.000677	2.941975	-1.166900
H	-0.285522	1.113061	0.275282
O	2.304145	0.291659	-0.857204
H	1.902669	0.778619	-1.634363
O	1.061949	-2.202520	-0.621608
H	1.491679	-2.998332	-0.944214
O	1.156064	-1.934519	4.266356
H	0.781451	-2.661055	4.769918
O	0.060721	-1.307729	1.905307
H	0.419305	-1.918043	1.241724
H	0.447146	-1.536443	2.782707
O	-1.389779	-1.243484	-1.671970
H	-2.129310	-1.817793	-1.462935
H	-0.586157	-1.705282	-1.376248
O	-1.187641	1.258422	-0.880675
H	-2.018032	1.770685	-0.742031
H	-1.417784	0.338636	-1.175211
H	1.670216	-1.460059	-0.794553

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	0.959684
O1	H3	0.973394
H4	O9	0.997769
H5	O13	0.961383
H6	O17	0.959974
O7	H8	0.959769
O7	H11	0.959995
O9	H12	1.040220
O9	H10	1.070167
O13	H14	1.001144
O15	H16	0.960239
O15	H28	0.975268
O17	H18	0.960085
O19	H21	0.985629
O19	H20	0.970262
O22	H24	0.972891
O22	H23	0.959392
O25	H26	0.985487
O25	H27	0.992836

Total SCF energy

	Value	Units
Total Energy	-686.92795156	Eh
Nuclear Repulsion	593.33161801	Eh
Electronic Energy	-1280.25956956	Eh
One Electron Energy	-2116.76160365	Eh
Two Electron Energy	836.50203409	Eh
Potential Energy	-1369.65576444	Eh
Kinetic Energy	682.72781289	Eh
Virial Ratio	2.00615200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10419	-0.00352	-0.10771
y	-0.67429	0.28046	-0.39383
z	0.14547	0.54425	0.68972
μ [Debye]			2.03728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92795156	Eh
Dispersion correction	-0.00986479	Eh
Final Single Point Energy	-686.86234611	Eh
Nuclear Repulsion	593.33161801	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF129_orca
O	0.977030	1.633768	-2.630403
H	0.823633	1.346961	-3.532490
H	0.105887	1.700240	-2.201682
H	1.293755	0.784069	0.397412
H	3.234249	0.539984	-0.809536
H	1.371330	-1.249443	4.902220
O	-3.463812	2.607794	-0.445474
H	-3.509022	3.267263	0.251140
O	0.475288	0.907472	0.953837
H	0.278230	-0.028953	1.433983
H	-3.995091	2.946094	-1.168796
H	-0.284426	1.116016	0.275218
O	2.306066	0.293642	-0.857436
H	1.906552	0.785354	-1.632564
O	1.061984	-2.201702	-0.622415
H	1.490894	-2.997687	-0.946758
O	1.157793	-1.936053	4.266803
H	0.777932	-2.657967	4.773328
O	0.064329	-1.309210	1.905640
H	0.424189	-1.919891	1.243062
H	0.450446	-1.536450	2.783892
O	-1.393833	-1.242377	-1.671186
H	-2.133417	-1.816132	-1.466630
H	-0.590860	-1.705035	-1.375170
O	-1.190224	1.258823	-0.879680
H	-2.021572	1.769905	-0.739490
H	-1.420397	0.339701	-1.176153
H	1.670031	-1.458990	-0.794957

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	0.958932
O1	H3	0.973196
H4	O9	0.997359
H5	O13	0.961511
H6	O17	0.959576
O7	H8	0.960320
O7	H11	0.959114
O9	H12	1.039798
O9	H10	1.070637
O13	H14	1.001107
O15	H16	0.960601
O15	H28	0.975250
O17	H18	0.960220
O19	H21	0.985926
O19	H20	0.970278
O22	H24	0.972853
O22	H23	0.958135
O25	H26	0.985899
O25	H27	0.992805

Total SCF energy

	Value	Units
Total Energy	-686.92785949	Eh
Nuclear Repulsion	593.13860910	Eh
Electronic Energy	-1280.06646859	Eh
One Electron Energy	-2116.37950380	Eh
Two Electron Energy	836.31303521	Eh
Potential Energy	-1369.65946288	Eh
Kinetic Energy	682.73160339	Eh
Virial Ratio	2.00614627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09621	-0.00431	-0.10052
y	-0.66229	0.27564	-0.38665
z	0.14433	0.54631	0.69064
μ [Debye]			2.02800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92785949	Eh
Dispersion correction	-0.00985667	Eh
Final Single Point Energy	-686.86235208	Eh
Nuclear Repulsion	593.1386091	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF129_orca
O	0.979013	1.632929	-2.631548
H	0.826667	1.343833	-3.533327
H	0.107606	1.700199	-2.203840
H	1.292679	0.786371	0.397373
H	3.235105	0.541390	-0.808155
H	1.374042	-1.249047	4.900780
O	-3.465636	2.606912	-0.444713
H	-3.511554	3.264864	0.253046
O	0.474159	0.907013	0.954120
H	0.280970	-0.030329	1.435024
H	-3.992522	2.948891	-1.169969
H	-0.286528	1.113358	0.276151
O	2.307101	0.294693	-0.855960
H	1.907175	0.784678	-1.631931
O	1.062020	-2.201188	-0.622570
H	1.490469	-2.996849	-0.947941
O	1.157983	-1.936475	4.266866
H	0.776122	-2.656087	4.775166
O	0.065688	-1.309532	1.905933
H	0.425051	-1.920289	1.243146
H	0.451578	-1.537451	2.784143
O	-1.395466	-1.241821	-1.671259
H	-2.135886	-1.815776	-1.468640
H	-0.592917	-1.704712	-1.374891
O	-1.191199	1.259462	-0.879612
H	-2.022802	1.769824	-0.738825
H	-1.421443	0.340639	-1.176752
H	1.669492	-1.458303	-0.796105

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	0.959162
O1	H3	0.973041
H4	O9	0.997245
H5	O13	0.961424
H6	O17	0.959732
O7	H8	0.960144
O7	H11	0.959455
O9	H12	1.039647
O9	H10	1.071075
O13	H14	1.001078
O15	H16	0.960474
O15	H28	0.975200
O17	H18	0.960223
O19	H21	0.985957
O19	H20	0.970285
O22	H24	0.972721
O22	H23	0.958489
O25	H26	0.985827
O25	H27	0.992744

Total SCF energy

	Value	Units
Total Energy	-686.92782808	Eh
Nuclear Repulsion	593.05372899	Eh
Electronic Energy	-1279.98155707	Eh
One Electron Energy	-2116.21175721	Eh
Two Electron Energy	836.23020014	Eh
Potential Energy	-1369.65815451	Eh
Kinetic Energy	682.73032643	Eh
Virial Ratio	2.00614811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09374	-0.00411	-0.09785
y	-0.66187	0.27427	-0.38761
z	0.14028	0.54822	0.68849
μ [Debye]			2.02362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92782808	Eh
Dispersion correction	-0.00985348	Eh
Final Single Point Energy	-686.86235915	Eh
Nuclear Repulsion	593.05372899	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF129_orca
O	0.983633	1.630189	-2.634016
H	0.832497	1.336061	-3.535221
H	0.111852	1.702062	-2.208652
H	1.290835	0.788241	0.399597
H	3.236522	0.544434	-0.804811
H	1.382485	-1.247986	4.897479
O	-3.469213	2.605225	-0.444197
H	-3.518917	3.256876	0.258474
O	0.471297	0.905722	0.955181
H	0.281216	-0.033601	1.436477
H	-3.987137	2.956921	-1.172593
H	-0.289136	1.111267	0.276982
O	2.308875	0.297128	-0.851931
H	1.908997	0.781894	-1.630874
O	1.060944	-2.199521	-0.625076
H	1.489814	-2.994387	-0.950536
O	1.158856	-1.936747	4.266887
H	0.770963	-2.650377	4.779021
O	0.069143	-1.311082	1.906339
H	0.428212	-1.920854	1.242415
H	0.456106	-1.539157	2.784061
O	-1.399400	-1.240811	-1.673876
H	-2.142211	-1.814978	-1.474681
H	-0.598325	-1.704247	-1.375570
O	-1.192635	1.260436	-0.880138
H	-2.023628	1.770733	-0.737796
H	-1.424781	0.340970	-1.172906
H	1.670105	-1.457212	-0.794338

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	0.959960
O1	H3	0.972678
H4	O9	0.997055
H5	O13	0.961202
H6	O17	0.960233
O7	H8	0.959618
O7	H11	0.960467
O9	H12	1.039452
O9	H10	1.072429
O13	H14	1.000826
O15	H16	0.960034
O15	H28	0.975064
O17	H18	0.960214
O19	H21	0.985979
O19	H20	0.970334
O22	H24	0.972358
O22	H23	0.959747
O25	H26	0.985502
O25	H27	0.992483

Total SCF energy

	Value	Units
Total Energy	-686.92775316	Eh
Nuclear Repulsion	592.86958756	Eh
Electronic Energy	-1279.79734072	Eh
One Electron Energy	-2115.84901947	Eh
Two Electron Energy	836.05167875	Eh
Potential Energy	-1369.65364428	Eh
Kinetic Energy	682.72589112	Eh
Virial Ratio	2.00615454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08817	-0.00282	-0.09099
y	-0.65813	0.27038	-0.38775
z	0.14563	0.55024	0.69587
μ [Debye]			2.03798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92775316	Eh
Dispersion correction	-0.00984628	Eh
Final Single Point Energy	-686.86236155	Eh
Nuclear Repulsion	592.86958756	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF129_orca
O	0.984637	1.628874	-2.634732
H	0.833569	1.333301	-3.535344
H	0.112705	1.700981	-2.209868
H	1.290448	0.788669	0.400185
H	3.236813	0.544355	-0.802495
H	1.386656	-1.247785	4.895877
O	-3.469860	2.605784	-0.445044
H	-3.522829	3.253485	0.261227
O	0.470868	0.905231	0.955902
H	0.282007	-0.034665	1.437354
H	-3.986572	2.960299	-1.172509
H	-0.289865	1.110189	0.277897
O	2.309177	0.297040	-0.850683
H	1.910359	0.783467	-1.629001
O	1.060953	-2.199261	-0.624007
H	1.489309	-2.993865	-0.951034
O	1.159663	-1.936542	4.266598
H	0.768698	-2.647557	4.780031
O	0.069861	-1.311565	1.906357
H	0.428027	-1.921379	1.241945
H	0.456995	-1.539986	2.784005
O	-1.400473	-1.240854	-1.674047
H	-2.142873	-1.815257	-1.475034
H	-0.599146	-1.704478	-1.376704
O	-1.192728	1.260897	-0.879492
H	-2.023694	1.771207	-0.737627
H	-1.424573	0.343212	-1.177891
H	1.668836	-1.456600	-0.796168

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	0.959837
O1	H3	0.972612
H4	O9	0.997055
H5	O13	0.961247
H6	O17	0.960158
O7	H8	0.959761
O7	H11	0.960145
O9	H12	1.039429
O9	H10	1.072786
O13	H14	1.000723
O15	H16	0.960120
O15	H28	0.975042
O17	H18	0.960213
O19	H21	0.986060
O19	H20	0.970360
O22	H24	0.972361
O22	H23	0.959533
O25	H26	0.985417
O25	H27	0.992441

Total SCF energy

	Value	Units
Total Energy	-686.92774122	Eh
Nuclear Repulsion	592.83637819	Eh
Electronic Energy	-1279.76411941	Eh
One Electron Energy	-2115.78468246	Eh
Two Electron Energy	836.02056305	Eh
Potential Energy	-1369.65500918	Eh
Kinetic Energy	682.72726796	Eh
Virial Ratio	2.00615249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08971	-0.00215	-0.09186
y	-0.65572	0.26881	-0.38691
z	0.14131	0.55229	0.69360
μ [Debye]			2.03220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92774122	Eh
Dispersion correction	-0.00984447	Eh
Final Single Point Energy	-686.86236679	Eh
Nuclear Repulsion	592.83637819	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF129_orca
O	0.985207	1.627771	-2.634946
H	0.833053	1.331983	-3.534922
H	0.113556	1.700192	-2.209455
H	1.290270	0.787867	0.401081
H	3.236863	0.544110	-0.801039
H	1.390885	-1.247986	4.893860
O	-3.469879	2.606871	-0.446227
H	-3.526246	3.250423	0.263859
O	0.470447	0.905134	0.956313
H	0.279870	-0.035040	1.436845
H	-3.986693	2.963591	-1.171918
H	-0.289320	1.111456	0.277595
O	2.309266	0.296328	-0.849590
H	1.910804	0.783413	-1.627651
O	1.060370	-2.199515	-0.623796
H	1.489564	-2.994056	-0.950433
O	1.160569	-1.936414	4.265772
H	0.766900	-2.645055	4.780376
O	0.069673	-1.311798	1.905887
H	0.428070	-1.921283	1.241242
H	0.457671	-1.539174	2.783517
O	-1.400587	-1.240967	-1.676104
H	-2.142221	-1.815070	-1.476052
H	-0.599188	-1.704269	-1.378227
O	-1.192500	1.260769	-0.879664
H	-2.023351	1.771535	-0.738586
H	-1.424480	0.342976	-1.177252
H	1.668393	-1.456593	-0.794785

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	0.959478
O1	H3	0.972658
H4	O9	0.997068
H5	O13	0.961348
H6	O17	0.959934
O7	H8	0.959978
O7	H11	0.959674
O9	H12	1.039458
O9	H10	1.072920
O13	H14	1.000701
O15	H16	0.960310
O15	H28	0.975122
O17	H18	0.960190
O19	H21	0.986142
O19	H20	0.970399
O22	H24	0.972430
O22	H23	0.958977
O25	H26	0.985443
O25	H27	0.992329

Total SCF energy

	Value	Units
Total Energy	-686.92774533	Eh
Nuclear Repulsion	592.83379734	Eh
Electronic Energy	-1279.76154267	Eh
One Electron Energy	-2115.77605178	Eh
Two Electron Energy	836.01450911	Eh
Potential Energy	-1369.65736376	Eh
Kinetic Energy	682.72961843	Eh
Virial Ratio	2.00614903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09092	-0.00161	-0.09252
y	-0.65205	0.26758	-0.38447
z	0.14957	0.55163	0.70120
μ [Debye]			2.04619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92774533	Eh
Dispersion correction	-0.0098448	Eh
Final Single Point Energy	-686.86237057	Eh
Nuclear Repulsion	592.83379734	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF129_orca
O	0.985207	1.627771	-2.634946
H	0.833053	1.331983	-3.534922
H	0.113556	1.700192	-2.209455
H	1.290270	0.787867	0.401081
H	3.236863	0.544110	-0.801039
H	1.390885	-1.247986	4.893860
O	-3.469879	2.606871	-0.446227
H	-3.526246	3.250423	0.263859
O	0.470447	0.905134	0.956313
H	0.279870	-0.035040	1.436845
H	-3.986693	2.963591	-1.171918
H	-0.289320	1.111456	0.277595
O	2.309266	0.296328	-0.849590
H	1.910804	0.783413	-1.627651
O	1.060370	-2.199515	-0.623796
H	1.489564	-2.994056	-0.950433
O	1.160569	-1.936414	4.265772
H	0.766900	-2.645055	4.780376
O	0.069673	-1.311798	1.905887
H	0.428070	-1.921283	1.241242
H	0.457671	-1.539174	2.783517
O	-1.400587	-1.240967	-1.676104
H	-2.142221	-1.815070	-1.476052
H	-0.599188	-1.704269	-1.378227
O	-1.192500	1.260769	-0.879664
H	-2.023351	1.771535	-0.738586
H	-1.424480	0.342976	-1.177252
H	1.668393	-1.456593	-0.794785

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	0.959478
O1	H3	0.972658
H4	O9	0.997068
H5	O13	0.961348
H6	O17	0.959934
O7	H8	0.959978
O7	H11	0.959674
O9	H12	1.039458
O9	H10	1.072920
O13	H14	1.000701
O15	H16	0.960310
O15	H28	0.975122
O17	H18	0.960190
O19	H21	0.986142
O19	H20	0.970399
O22	H24	0.972430
O22	H23	0.958977
O25	H26	0.985443
O25	H27	0.992329

Total SCF energy

	Value	Units
Total Energy	-686.92773433	Eh
Nuclear Repulsion	592.83379734	Eh
Electronic Energy	-1279.76153167	Eh
One Electron Energy	-2115.77536406	Eh
Two Electron Energy	836.01383239	Eh
Potential Energy	-1369.65665945	Eh
Kinetic Energy	682.72892513	Eh
Virial Ratio	2.00615004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09092	-0.00158	-0.09250
y	-0.65205	0.26761	-0.38444
z	0.14957	0.55160	0.70117
μ [Debye]			2.04609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92773433	Eh
Dispersion correction	-0.0098448	Eh
Final Single Point Energy	-686.86235957	Eh
Nuclear Repulsion	592.83379734	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges