/9H2O/9Agua-solo/basicity/gas CONF25

Title:	/9H2O/9Agua-solo/basicity/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497582
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 CONF25_orca
O	0.317563	-2.669966	-0.546521
H	0.603273	-2.623226	0.406948
H	0.216759	-3.599621	-0.769080
H	1.995885	0.176289	-0.989584
H	1.683815	-1.820959	-1.325529
H	-1.891822	0.073005	0.811256
O	-1.751590	-0.894473	-0.846668
H	-2.520988	-1.295726	-1.258863
O	1.623509	1.045426	-0.572336
H	1.425531	0.889137	0.399865
H	-1.067508	-1.596759	-0.784008
H	0.722238	1.291446	-1.059406
O	2.321580	-1.127716	-1.593359
H	3.209272	-1.482743	-1.506294
O	1.230591	-2.246337	1.854084
H	1.005333	-2.705658	2.666094
O	-1.678199	0.710097	1.513316
H	-1.996693	1.565639	1.197689
O	0.869035	0.527901	1.869218
H	1.189992	1.069325	2.596685
H	-0.130057	0.638929	1.820588
O	-2.251227	3.191868	-0.091049
H	-3.141878	3.355493	-0.414558
H	-1.919759	4.048521	0.192970
O	-0.554049	1.472836	-1.666728
H	-1.059874	0.642221	-1.567091
H	-1.098277	2.175163	-1.275409
H	1.162149	-1.291712	2.031998

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	0.996453
O1	H3	0.961224
H4	O9	1.033518
H5	O13	0.979318
H6	O17	0.971807
O7	H11	0.982395
O7	H8	0.960667
O9	H10	1.004389
O9	H12	1.053590
O13	H14	0.960011
O15	H28	0.973471
O15	H16	0.959728
O17	H18	0.965925
O19	H20	0.961957
O19	H21	1.006418
O22	H24	0.961453
O22	H23	0.961608
O25	H27	0.970865
O25	H26	0.977603

Total SCF energy

	Value	Units
Total Energy	-686.93604542	Eh
Nuclear Repulsion	621.90582491	Eh
Electronic Energy	-1308.84187033	Eh
One Electron Energy	-2172.94115669	Eh
Two Electron Energy	864.09928635	Eh
Potential Energy	-1369.63866898	Eh
Kinetic Energy	682.70262356	Eh
Virial Ratio	2.00620097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55613	0.55525	-1.00089
y	-0.42319	0.47496	0.05177
z	1.11116	-0.38057	0.73060
μ [Debye]			3.15247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93604542	Eh
Dispersion correction	-0.01071744	Eh
Final Single Point Energy	-686.86817872	Eh
Nuclear Repulsion	621.90582491	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF25_orca
O	0.315175	-2.670071	-0.545334
H	0.611513	-2.626235	0.405173
H	0.218424	-3.598985	-0.772547
H	1.995417	0.178569	-0.990930
H	1.681862	-1.818494	-1.324270
H	-1.890847	0.071981	0.813210
O	-1.752023	-0.896089	-0.847555
H	-2.522273	-1.297248	-1.257750
O	1.624670	1.047693	-0.571590
H	1.427685	0.890790	0.400541
H	-1.069462	-1.598981	-0.780766
H	0.722383	1.293982	-1.057616
O	2.319979	-1.126334	-1.594127
H	3.207740	-1.481885	-1.507174
O	1.226537	-2.247716	1.854657
H	0.997097	-2.705220	2.665678
O	-1.675731	0.709919	1.513806
H	-1.995242	1.564734	1.197399
O	0.869899	0.529427	1.869513
H	1.190809	1.069143	2.597907
H	-0.129574	0.640307	1.819681
O	-2.251010	3.190069	-0.093004
H	-3.141338	3.356294	-0.415827
H	-1.916610	4.046412	0.188769
O	-0.554747	1.472980	-1.665049
H	-1.059567	0.641899	-1.566904
H	-1.100292	2.174373	-1.273771
H	1.164226	-1.292865	2.032226

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	0.996595
O1	H3	0.961180
H4	O9	1.033768
H5	O13	0.979337
H6	O17	0.971635
O7	H11	0.982042
O7	H8	0.960455
O9	H10	1.004221
O9	H12	1.054040
O13	H14	0.960259
O15	H28	0.973218
O15	H16	0.959014
O17	H18	0.965872
O19	H20	0.961683
O19	H21	1.006839
O22	H24	0.961531
O22	H23	0.961525
O25	H27	0.970912
O25	H26	0.977329

Total SCF energy

	Value	Units
Total Energy	-686.93604640	Eh
Nuclear Repulsion	621.92688667	Eh
Electronic Energy	-1308.86293307	Eh
One Electron Energy	-2172.98487488	Eh
Two Electron Energy	864.12194181	Eh
Potential Energy	-1369.64125871	Eh
Kinetic Energy	682.70521231	Eh
Virial Ratio	2.00619716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54457	0.55140	-0.99317
y	-0.42377	0.47639	0.05262
z	1.10776	-0.37783	0.72993
μ [Debye]			3.13576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9360464	Eh
Dispersion correction	-0.01071682	Eh
Final Single Point Energy	-686.86819433	Eh
Nuclear Repulsion	621.92688667	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF25_orca
O	0.316660	-2.670032	-0.545259
H	0.605307	-2.623010	0.407530
H	0.222029	-3.599178	-0.772189
H	1.995436	0.181296	-0.990123
H	1.679435	-1.814841	-1.326800
H	-1.889090	0.070819	0.815514
O	-1.752443	-0.899218	-0.846645
H	-2.523113	-1.299792	-1.256319
O	1.625719	1.051048	-0.570951
H	1.429108	0.895168	0.401350
H	-1.069156	-1.601337	-0.781325
H	0.722675	1.295909	-1.056906
O	2.318748	-1.123323	-1.595335
H	3.206097	-1.480257	-1.508627
O	1.224509	-2.250155	1.854516
H	0.988866	-2.707009	2.663787
O	-1.672280	0.709584	1.514694
H	-1.992644	1.563792	1.197579
O	0.871955	0.530841	1.869739
H	1.192250	1.069102	2.599285
H	-0.128188	0.639735	1.819495
O	-2.250068	3.188277	-0.095767
H	-3.140259	3.356677	-0.417834
H	-1.912916	4.044411	0.183525
O	-0.555774	1.472405	-1.662938
H	-1.059061	0.640459	-1.565903
H	-1.102875	2.172591	-1.271409
H	1.164126	-1.295370	2.032103

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	0.996662
O1	H3	0.961127
H4	O9	1.033859
H5	O13	0.979300
H6	O17	0.971535
O7	H11	0.981896
O7	H8	0.960325
O9	H10	1.004153
O9	H12	1.054323
O13	H14	0.960369
O15	H28	0.973035
O15	H16	0.958730
O17	H18	0.965850
O19	H20	0.961536
O19	H21	1.007307
O22	H24	0.961583
O22	H23	0.961523
O25	H27	0.971017
O25	H26	0.977163

Total SCF energy

	Value	Units
Total Energy	-686.93604472	Eh
Nuclear Repulsion	621.95540953	Eh
Electronic Energy	-1308.89145426	Eh
One Electron Energy	-2173.03806336	Eh
Two Electron Energy	864.14660910	Eh
Potential Energy	-1369.64140026	Eh
Kinetic Energy	682.70535554	Eh
Virial Ratio	2.00619695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55528	0.55136	-1.00392
y	-0.42249	0.47772	0.05523
z	1.10623	-0.37457	0.73165
μ [Debye]			3.16066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93604472	Eh
Dispersion correction	-0.01071794	Eh
Final Single Point Energy	-686.86820303	Eh
Nuclear Repulsion	621.95540953	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF25_orca
O	0.317774	-2.669474	-0.545762
H	0.605278	-2.623524	0.407680
H	0.223534	-3.598358	-0.773861
H	1.995620	0.184289	-0.990351
H	1.678882	-1.812734	-1.326156
H	-1.886984	0.069851	0.816789
O	-1.753485	-0.901400	-0.843937
H	-2.523903	-1.301255	-1.255050
O	1.625787	1.053495	-0.570661
H	1.430288	0.896524	0.401876
H	-1.068563	-1.602691	-0.783421
H	0.721937	1.296771	-1.055342
O	2.316802	-1.120552	-1.596240
H	3.204376	-1.476859	-1.511582
O	1.221908	-2.251390	1.855431
H	0.981015	-2.708350	2.663826
O	-1.670257	0.708615	1.516099
H	-1.991296	1.562759	1.199348
O	0.873732	0.531167	1.869962
H	1.194663	1.069004	2.599773
H	-0.126236	0.642021	1.819281
O	-2.248130	3.187619	-0.098147
H	-3.138460	3.355602	-0.420408
H	-1.910626	4.044030	0.179673
O	-0.556354	1.471055	-1.661564
H	-1.058635	0.638395	-1.564770
H	-1.104863	2.170585	-1.270400
H	1.161304	-1.296570	2.032783

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	0.996906
O1	H3	0.961112
H4	O9	1.033651
H5	O13	0.979287
H6	O17	0.971609
O7	H11	0.982135
O7	H8	0.960438
O9	H10	1.004335
O9	H12	1.054061
O13	H14	0.960161
O15	H28	0.973040
O15	H16	0.959346
O17	H18	0.965898
O19	H20	0.961712
O19	H21	1.007369
O22	H24	0.961526
O22	H23	0.961643
O25	H27	0.971192
O25	H26	0.977230

Total SCF energy

	Value	Units
Total Energy	-686.93606393	Eh
Nuclear Repulsion	622.00319203	Eh
Electronic Energy	-1308.93925596	Eh
One Electron Energy	-2173.13368933	Eh
Two Electron Energy	864.19443336	Eh
Potential Energy	-1369.63979457	Eh
Kinetic Energy	682.70373063	Eh
Virial Ratio	2.00619937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55717	0.55068	-1.00649
y	-0.42171	0.47834	0.05663
z	1.09825	-0.37184	0.72641
μ [Debye]			3.15827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93606393	Eh
Dispersion correction	-0.01071907	Eh
Final Single Point Energy	-686.86820819	Eh
Nuclear Repulsion	622.00319203	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF25_orca
O	0.320711	-2.667926	-0.548126
H	0.605766	-2.623962	0.406667
H	0.228287	-3.596464	-0.778375
H	1.996131	0.190774	-0.990079
H	1.677894	-1.807688	-1.325716
H	-1.882587	0.067609	0.818982
O	-1.754201	-0.904596	-0.840732
H	-2.525642	-1.304608	-1.250196
O	1.625916	1.059295	-0.570217
H	1.432182	0.900756	0.402777
H	-1.070232	-1.607217	-0.778529
H	0.720641	1.298739	-1.053304
O	2.313281	-1.114079	-1.598445
H	3.201397	-1.469594	-1.519069
O	1.214196	-2.254421	1.857807
H	0.960463	-2.709642	2.664288
O	-1.665655	0.706607	1.518336
H	-1.987687	1.560655	1.202424
O	0.878297	0.531814	1.869934
H	1.199273	1.068499	2.600893
H	-0.122153	0.640174	1.821810
O	-2.244605	3.185715	-0.102869
H	-3.134523	3.353569	-0.426683
H	-1.904672	4.043028	0.169139
O	-0.557896	1.468792	-1.658872
H	-1.058548	0.635043	-1.562701
H	-1.108521	2.167021	-1.267546
H	1.158272	-1.298966	2.034128

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	0.997406
O1	H3	0.961114
H4	O9	1.033282
H5	O13	0.979383
H6	O17	0.971840
O7	H11	0.982527
O7	H8	0.960620
O9	H10	1.004681
O9	H12	1.053674
O13	H14	0.959917
O15	H28	0.973196
O15	H16	0.960218
O17	H18	0.965869
O19	H20	0.961955
O19	H21	1.007451
O22	H24	0.961524
O22	H23	0.961761
O25	H27	0.971518
O25	H26	0.977261

Total SCF energy

	Value	Units
Total Energy	-686.93610870	Eh
Nuclear Repulsion	622.11698556	Eh
Electronic Energy	-1309.05309426	Eh
One Electron Energy	-2173.36317965	Eh
Two Electron Energy	864.31008539	Eh
Potential Energy	-1369.63841826	Eh
Kinetic Energy	682.70230956	Eh
Virial Ratio	2.00620153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56244	0.54930	-1.01314
y	-0.42678	0.48107	0.05430
z	1.09475	-0.36902	0.72573
μ [Debye]			3.17072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9361087	Eh
Dispersion correction	-0.01072166	Eh
Final Single Point Energy	-686.86821473	Eh
Nuclear Repulsion	622.11698556	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF25_orca
O	0.322561	-2.667120	-0.549387
H	0.605708	-2.624061	0.406012
H	0.232887	-3.595608	-0.781184
H	1.996234	0.195287	-0.990357
H	1.676391	-1.803539	-1.327770
H	-1.880452	0.065921	0.820876
O	-1.754412	-0.906414	-0.836742
H	-2.526223	-1.306918	-1.244915
O	1.625810	1.063149	-0.569429
H	1.432879	0.902952	0.403527
H	-1.068602	-1.607591	-0.779154
H	0.719559	1.300559	-1.052106
O	2.312063	-1.109703	-1.599906
H	3.200237	-1.466317	-1.524480
O	1.206501	-2.257278	1.860417
H	0.945107	-2.708940	2.665923
O	-1.663159	0.704770	1.520299
H	-1.986336	1.558628	1.205477
O	0.881371	0.530636	1.870327
H	1.203110	1.066630	2.601336
H	-0.118772	0.640884	1.822173
O	-2.243074	3.184190	-0.106071
H	-3.132279	3.352735	-0.431171
H	-1.900483	4.042117	0.160925
O	-0.559515	1.467209	-1.657369
H	-1.059203	0.633033	-1.560730
H	-1.110634	2.164907	-1.265543
H	1.158961	-1.300985	2.035331

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	0.997403
O1	H3	0.961177
H4	O9	1.033237
H5	O13	0.979564
H6	O17	0.971873
O7	H8	0.960573
O7	H11	0.982497
O9	H10	1.004753
O9	H12	1.053865
O13	H14	0.960060
O15	H28	0.973320
O15	H16	0.959774
O17	H18	0.965728
O19	H20	0.961863
O19	H21	1.007353
O22	H24	0.961610
O22	H23	0.961656
O25	H27	0.971618
O25	H26	0.977178

Total SCF energy

	Value	Units
Total Energy	-686.93613318	Eh
Nuclear Repulsion	622.17670508	Eh
Electronic Energy	-1309.11283826	Eh
One Electron Energy	-2173.48049441	Eh
Two Electron Energy	864.36765615	Eh
Potential Energy	-1369.63862098	Eh
Kinetic Energy	682.70248781	Eh
Virial Ratio	2.00620130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55719	0.54725	-1.00994
y	-0.42208	0.48094	0.05887
z	1.08153	-0.36577	0.71576
μ [Debye]			3.14993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93613318	Eh
Dispersion correction	-0.01072308	Eh
Final Single Point Energy	-686.86822248	Eh
Nuclear Repulsion	622.17670508	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF25_orca
O	0.323431	-2.666528	-0.549728
H	0.606623	-2.623882	0.405309
H	0.234283	-3.595036	-0.781698
H	1.996051	0.195879	-0.991904
H	1.677693	-1.802837	-1.328420
H	-1.880108	0.065734	0.821312
O	-1.753546	-0.905395	-0.835315
H	-2.525793	-1.306817	-1.241467
O	1.625316	1.063095	-0.569571
H	1.432715	0.901683	0.403076
H	-1.067488	-1.605957	-0.778108
H	0.718697	1.300997	-1.052298
O	2.313577	-1.109280	-1.600844
H	3.201956	-1.466149	-1.527284
O	1.203562	-2.257843	1.862158
H	0.942178	-2.708484	2.667154
O	-1.663241	0.704039	1.521264
H	-1.986901	1.557887	1.207317
O	0.882679	0.529424	1.870584
H	1.204453	1.065976	2.600924
H	-0.117302	0.639030	1.822963
O	-2.242732	3.185018	-0.108528
H	-3.132536	3.352917	-0.431980
H	-1.901464	4.042604	0.160659
O	-0.560052	1.466939	-1.658421
H	-1.059825	0.633033	-1.560523
H	-1.110455	2.165037	-1.266495
H	1.154634	-1.301866	2.036406

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	0.997052
O1	H3	0.961189
H4	O9	1.033380
H5	O13	0.979584
H6	O17	0.971801
O7	H8	0.960450
O7	H11	0.982209
O9	H10	1.004585
O9	H12	1.054315
O13	H14	0.960200
O15	H28	0.972959
O15	H16	0.958863
O17	H18	0.965596
O19	H20	0.961677
O19	H21	1.007096
O22	H24	0.961446
O22	H23	0.961542
O25	H27	0.971540
O25	H26	0.977116

Total SCF energy

	Value	Units
Total Energy	-686.93611989	Eh
Nuclear Repulsion	622.14840829	Eh
Electronic Energy	-1309.08452818	Eh
One Electron Energy	-2173.42055187	Eh
Two Electron Energy	864.33602369	Eh
Potential Energy	-1369.64314834	Eh
Kinetic Energy	682.70702845	Eh
Virial Ratio	2.00619459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55923	0.54804	-1.01119
y	-0.42208	0.48037	0.05829
z	1.08312	-0.36686	0.71625
μ [Debye]			3.15318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93611989	Eh
Dispersion correction	-0.01072217	Eh
Final Single Point Energy	-686.86822693	Eh
Nuclear Repulsion	622.14840829	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF25_orca
O	0.323431	-2.666528	-0.549728
H	0.606623	-2.623882	0.405309
H	0.234283	-3.595036	-0.781698
H	1.996051	0.195879	-0.991904
H	1.677693	-1.802837	-1.328420
H	-1.880108	0.065734	0.821312
O	-1.753546	-0.905395	-0.835315
H	-2.525793	-1.306817	-1.241467
O	1.625316	1.063095	-0.569571
H	1.432715	0.901683	0.403076
H	-1.067488	-1.605957	-0.778108
H	0.718697	1.300997	-1.052298
O	2.313577	-1.109280	-1.600844
H	3.201956	-1.466149	-1.527284
O	1.203562	-2.257843	1.862158
H	0.942178	-2.708484	2.667154
O	-1.663241	0.704039	1.521264
H	-1.986901	1.557887	1.207317
O	0.882679	0.529424	1.870584
H	1.204453	1.065976	2.600924
H	-0.117302	0.639030	1.822963
O	-2.242732	3.185018	-0.108528
H	-3.132536	3.352917	-0.431980
H	-1.901464	4.042604	0.160659
O	-0.560052	1.466939	-1.658421
H	-1.059825	0.633033	-1.560523
H	-1.110455	2.165037	-1.266495
H	1.154634	-1.301866	2.036406

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	0.997052
O1	H3	0.961189
H4	O9	1.033380
H5	O13	0.979584
H6	O17	0.971801
O7	H8	0.960450
O7	H11	0.982209
O9	H10	1.004585
O9	H12	1.054315
O13	H14	0.960200
O15	H28	0.972959
O15	H16	0.958863
O17	H18	0.965596
O19	H20	0.961677
O19	H21	1.007096
O22	H24	0.961446
O22	H23	0.961542
O25	H27	0.971540
O25	H26	0.977116

Total SCF energy

	Value	Units
Total Energy	-686.93610971	Eh
Nuclear Repulsion	622.14840829	Eh
Electronic Energy	-1309.08451800	Eh
One Electron Energy	-2173.41991287	Eh
Two Electron Energy	864.33539487	Eh
Potential Energy	-1369.64249670	Eh
Kinetic Energy	682.70638699	Eh
Virial Ratio	2.00619552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55923	0.54806	-1.01117
y	-0.42208	0.48036	0.05828
z	1.08312	-0.36688	0.71624
μ [Debye]			3.15312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93610971	Eh
Dispersion correction	-0.01072217	Eh
Final Single Point Energy	-686.86821675	Eh
Nuclear Repulsion	622.14840829	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