/9H2O/9Agua-solo/basicity/gas CONF3

Title:	/9H2O/9Agua-solo/basicity/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497588
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 CONF3_orca
O	-2.403485	-1.052785	-0.666950
H	-3.211306	-1.503603	-0.926137
H	-2.662016	-0.175500	-0.319117
H	1.487336	0.434498	0.370733
H	4.858985	-0.978814	-0.836624
H	-1.332161	-1.777979	0.878786
O	-2.578816	1.474741	0.421468
H	-2.087252	1.350861	1.256417
O	1.202772	1.371693	0.718438
H	0.563892	1.223347	1.478648
H	-3.363135	1.989318	0.629050
H	0.644395	1.813425	-0.055641
O	4.130014	-1.601940	-0.875750
H	4.503869	-2.469030	-0.709454
O	1.640625	-0.914398	-0.208113
H	1.135154	-0.905103	-1.044007
O	-0.674527	-1.713632	1.586909
H	0.180388	-1.859279	1.162862
O	-0.721860	0.750931	2.361876
H	-0.712900	0.888847	3.314064
H	-0.730235	-0.239933	2.193181
O	-0.241665	-0.418933	-2.217840
H	-1.070151	-0.753556	-1.816124
H	-0.234142	-0.704311	-3.135224
O	-0.251809	2.199362	-1.121669
H	-1.152336	2.236406	-0.759976
H	-0.256778	1.465840	-1.762471
H	2.564299	-1.191623	-0.417976

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	H3	0.978496
O1	H2	0.960723
H4	O9	1.039331
H5	O13	0.959800
H6	O17	0.968536
O7	H11	0.960748
O7	H8	0.976791
O9	H10	1.004039
O9	H12	1.051718
O13	H14	0.958784
O15	H16	0.976886
O15	H28	0.986950
O17	H18	0.965354
O19	H20	0.962166
O19	H21	1.005157
O22	H24	0.960776
O22	H23	0.979662
O25	H26	0.971155
O25	H27	0.974016

Total SCF energy

	Value	Units
Total Energy	-686.93957257	Eh
Nuclear Repulsion	623.06190683	Eh
Electronic Energy	-1310.00147940	Eh
One Electron Energy	-2175.07480007	Eh
Two Electron Energy	865.07332067	Eh
Potential Energy	-1369.61164944	Eh
Kinetic Energy	682.67207688	Eh
Virial Ratio	2.00625116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89988	0.61135	-0.28854
y	-1.12239	0.44432	-0.67808
z	-0.40994	0.15423	-0.25571
μ [Debye]			1.98265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93957257	Eh
Dispersion correction	-0.01094761	Eh
Final Single Point Energy	-686.86847953	Eh
Nuclear Repulsion	623.06190683	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF3_orca
O	-2.401479	-1.050825	-0.667166
H	-3.208858	-1.503046	-0.925461
H	-2.660373	-0.173951	-0.319001
H	1.489276	0.436881	0.367311
H	4.856945	-0.979916	-0.836477
H	-1.331810	-1.775278	0.877105
O	-2.579528	1.473017	0.423880
H	-2.087511	1.349725	1.258305
O	1.202928	1.372595	0.718173
H	0.565342	1.221736	1.478646
H	-3.364192	1.987700	0.630797
H	0.643528	1.815752	-0.054548
O	4.128095	-1.603175	-0.877009
H	4.501947	-2.469825	-0.703241
O	1.641598	-0.912388	-0.210240
H	1.135575	-0.903288	-1.045179
O	-0.675408	-1.712143	1.586781
H	0.179354	-1.859798	1.163069
O	-0.720497	0.750061	2.363554
H	-0.711320	0.887931	3.315516
H	-0.735075	-0.240819	2.193329
O	-0.241508	-0.419705	-2.218627
H	-1.069317	-0.754696	-1.816268
H	-0.233997	-0.703531	-3.136263
O	-0.252501	2.199004	-1.123597
H	-1.153264	2.234412	-0.762841
H	-0.255815	1.462894	-1.761065
H	2.565033	-1.190470	-0.420054

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	H3	0.978342
O1	H2	0.960771
H4	O9	1.039548
H5	O13	0.959853
H6	O17	0.968757
O7	H11	0.960943
O7	H8	0.976497
O9	H10	1.003790
O9	H12	1.051862
O13	H14	0.959710
O15	H16	0.976353
O15	H28	0.986957
O17	H18	0.965377
O19	H20	0.961938
O19	H21	1.005501
O22	H24	0.960557
O22	H23	0.979479
O25	H26	0.970965
O25	H27	0.973773

Total SCF energy

	Value	Units
Total Energy	-686.93958303	Eh
Nuclear Repulsion	623.10536540	Eh
Electronic Energy	-1310.04494844	Eh
One Electron Energy	-2175.15966166	Eh
Two Electron Energy	865.11471322	Eh
Potential Energy	-1369.61226721	Eh
Kinetic Energy	682.67268418	Eh
Virial Ratio	2.00625029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90103	0.61296	-0.28807
y	-1.12600	0.44263	-0.68337
z	-0.40314	0.15327	-0.24987
μ [Debye]			1.98912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93958303	Eh
Dispersion correction	-0.01094943	Eh
Final Single Point Energy	-686.86848882	Eh
Nuclear Repulsion	623.1053654	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF3_orca
O	-2.395448	-1.045913	-0.667916
H	-3.201688	-1.501516	-0.923981
H	-2.655251	-0.170126	-0.317891
H	1.490946	0.439633	0.366181
H	4.852164	-0.984402	-0.836630
H	-1.333427	-1.764891	0.870870
O	-2.582503	1.466917	0.430598
H	-2.088134	1.347732	1.263536
O	1.201748	1.374685	0.718394
H	0.564006	1.223218	1.477929
H	-3.368124	1.981431	0.635618
H	0.644667	1.818416	-0.055380
O	4.122966	-1.607402	-0.878623
H	4.495780	-2.472213	-0.684182
O	1.644677	-0.905667	-0.217588
H	1.137527	-0.896916	-1.050676
O	-0.681203	-1.709286	1.585786
H	0.173590	-1.862743	1.164010
O	-0.720104	0.746484	2.367640
H	-0.707829	0.887323	3.318719
H	-0.726426	-0.245159	2.196994
O	-0.240840	-0.421059	-2.221070
H	-1.068125	-0.755562	-1.817906
H	-0.232976	-0.700361	-3.139681
O	-0.254653	2.196822	-1.129190
H	-1.155475	2.230439	-0.769577
H	-0.256510	1.454894	-1.759572
H	2.567846	-1.185909	-0.426712

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	H3	0.978273
O1	H2	0.960815
H4	O9	1.040198
H5	O13	0.960012
H6	O17	0.969326
O7	H11	0.961227
O7	H8	0.975905
O9	H10	1.003270
O9	H12	1.051648
O13	H14	0.961611
O15	H16	0.975353
O15	H28	0.987172
O17	H18	0.965461
O19	H20	0.961529
O19	H21	1.006238
O22	H24	0.960165
O22	H23	0.979201
O25	H26	0.970532
O25	H27	0.973572

Total SCF energy

	Value	Units
Total Energy	-686.93961458	Eh
Nuclear Repulsion	623.24894977	Eh
Electronic Energy	-1310.18856436	Eh
One Electron Energy	-2175.44358437	Eh
Two Electron Energy	865.25502001	Eh
Potential Energy	-1369.61340697	Eh
Kinetic Energy	682.67379239	Eh
Virial Ratio	2.00624870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88284	0.61172	-0.27112
y	-1.12377	0.43586	-0.68791
z	-0.38306	0.14936	-0.23370
μ [Debye]			1.97106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93961458	Eh
Dispersion correction	-0.01095481	Eh
Final Single Point Energy	-686.86849296	Eh
Nuclear Repulsion	623.24894977	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF3_orca
O	-2.394217	-1.045845	-0.667751
H	-3.200581	-1.501367	-0.923338
H	-2.653993	-0.170269	-0.316198
H	1.490361	0.439615	0.365835
H	4.852328	-0.985930	-0.837409
H	-1.333377	-1.763126	0.870269
O	-2.582106	1.466168	0.431284
H	-2.088586	1.345337	1.264746
O	1.201766	1.375017	0.717842
H	0.564610	1.223906	1.478023
H	-3.368623	1.978743	0.636859
H	0.644343	1.817992	-0.055345
O	4.122634	-1.608552	-0.876675
H	4.494618	-2.472580	-0.681384
O	1.644556	-0.904651	-0.217806
H	1.137063	-0.896474	-1.051167
O	-0.680911	-1.708895	1.585129
H	0.173896	-1.861740	1.163313
O	-0.718378	0.746948	2.367893
H	-0.706532	0.886622	3.319278
H	-0.729865	-0.244531	2.195959
O	-0.240670	-0.420077	-2.221756
H	-1.068245	-0.754608	-1.818724
H	-0.232693	-0.699197	-3.140567
O	-0.254681	2.196030	-1.130058
H	-1.155426	2.231792	-0.770380
H	-0.257778	1.454219	-1.761009
H	2.567706	-1.185664	-0.427018

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	H3	0.978625
O1	H2	0.960754
H4	O9	1.040275
H5	O13	0.960028
H6	O17	0.969370
O7	H11	0.961043
O7	H8	0.976126
O9	H10	1.003333
O9	H12	1.051078
O13	H14	0.960758
O15	H16	0.975759
O15	H28	0.987392
O17	H18	0.965394
O19	H20	0.961656
O19	H21	1.006342
O22	H24	0.960305
O22	H23	0.979401
O25	H26	0.970561
O25	H27	0.973854

Total SCF energy

	Value	Units
Total Energy	-686.93965410	Eh
Nuclear Repulsion	623.31431443	Eh
Electronic Energy	-1310.25396852	Eh
One Electron Energy	-2175.57487371	Eh
Two Electron Energy	865.32090518	Eh
Potential Energy	-1369.61332588	Eh
Kinetic Energy	682.67367178	Eh
Virial Ratio	2.00624893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89145	0.61473	-0.27672
y	-1.12521	0.43505	-0.69015
z	-0.38312	0.14899	-0.23413
μ [Debye]			1.98146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9396541	Eh
Dispersion correction	-0.01095722	Eh
Final Single Point Energy	-686.86850441	Eh
Nuclear Repulsion	623.31431443	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF3_orca
O	-2.391779	-1.045920	-0.666683
H	-3.198179	-1.501701	-0.921501
H	-2.651826	-0.169483	-0.315997
H	1.489776	0.440648	0.362657
H	4.852017	-0.989150	-0.839236
H	-1.333124	-1.760294	0.867919
O	-2.582873	1.462729	0.433348
H	-2.087006	1.344648	1.266264
O	1.201326	1.375695	0.716759
H	0.565480	1.222977	1.478021
H	-3.370475	1.972562	0.640453
H	0.642711	1.818111	-0.054368
O	4.121759	-1.611382	-0.873999
H	4.491722	-2.473701	-0.672845
O	1.643652	-0.902872	-0.217659
H	1.136277	-0.894748	-1.051874
O	-0.680790	-1.708187	1.583109
H	0.174470	-1.860922	1.162366
O	-0.716358	0.747573	2.368020
H	-0.704372	0.885762	3.319838
H	-0.730969	-0.243738	2.195052
O	-0.240737	-0.417416	-2.223540
H	-1.067739	-0.753696	-1.819976
H	-0.232850	-0.696769	-3.142501
O	-0.255086	2.195382	-1.131582
H	-1.155786	2.234333	-0.772237
H	-0.258901	1.453277	-1.762833
H	2.566912	-1.184815	-0.426804

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	H3	0.979156
O1	H2	0.960703
H4	O9	1.040627
H5	O13	0.960030
H6	O17	0.969408
O7	H11	0.960801
O7	H8	0.976512
O9	H10	1.003565
O9	H12	1.049962
O13	H14	0.959651
O15	H16	0.976427
O15	H28	0.987746
O17	H18	0.965309
O19	H20	0.961872
O19	H21	1.006394
O22	H24	0.960515
O22	H23	0.979735
O25	H26	0.970519
O25	H27	0.974275

Total SCF energy

	Value	Units
Total Energy	-686.93971791	Eh
Nuclear Repulsion	623.44029303	Eh
Electronic Energy	-1310.38001094	Eh
One Electron Energy	-2175.82637039	Eh
Two Electron Energy	865.44635945	Eh
Potential Energy	-1369.61302331	Eh
Kinetic Energy	682.67330540	Eh
Virial Ratio	2.00624957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89430	0.61776	-0.27654
y	-1.12380	0.43267	-0.69113
z	-0.38200	0.14849	-0.23352
μ [Debye]			1.98303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93971791	Eh
Dispersion correction	-0.01096202	Eh
Final Single Point Energy	-686.86851129	Eh
Nuclear Repulsion	623.44029303	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF3_orca
O	-2.387815	-1.044807	-0.666858
H	-3.194667	-1.501593	-0.918540
H	-2.647986	-0.169758	-0.311381
H	1.488365	0.440142	0.362643
H	4.850884	-0.994290	-0.841511
H	-1.333067	-1.755521	0.864062
O	-2.583382	1.458750	0.436383
H	-2.087165	1.339289	1.269038
O	1.200804	1.376722	0.715552
H	0.564334	1.225633	1.476891
H	-3.373967	1.962845	0.646235
H	0.643924	1.817595	-0.056221
O	4.119885	-1.615881	-0.871026
H	4.487026	-2.476354	-0.657351
O	1.643017	-0.899642	-0.219893
H	1.136471	-0.891309	-1.054878
O	-0.681644	-1.706863	1.580569
H	0.174213	-1.860490	1.161588
O	-0.713745	0.748002	2.368460
H	-0.700883	0.884908	3.320519
H	-0.729581	-0.243185	2.194632
O	-0.240429	-0.414145	-2.226504
H	-1.067238	-0.750963	-1.822671
H	-0.233116	-0.692945	-3.145711
O	-0.256051	2.195294	-1.134495
H	-1.156586	2.237906	-0.775978
H	-0.260696	1.452046	-1.764691
H	2.566406	-1.182436	-0.428116

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	H3	0.979675
O1	H2	0.960733
H4	O9	1.041354
H5	O13	0.960003
H6	O17	0.969588
O7	H11	0.960820
O7	H8	0.976635
O9	H10	1.003772
O9	H12	1.048865
O13	H14	0.959616
O15	H16	0.976657
O15	H28	0.987915
O17	H18	0.965214
O19	H20	0.961938
O19	H21	1.006439
O22	H24	0.960585
O22	H23	0.979868
O25	H26	0.970213
O25	H27	0.974467

Total SCF energy

	Value	Units
Total Energy	-686.93977625	Eh
Nuclear Repulsion	623.58635243	Eh
Electronic Energy	-1310.52612868	Eh
One Electron Energy	-2176.11675641	Eh
Two Electron Energy	865.59062774	Eh
Potential Energy	-1369.61283039	Eh
Kinetic Energy	682.67305414	Eh
Virial Ratio	2.00625002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89819	0.62157	-0.27662
y	-1.12846	0.43084	-0.69762
z	-0.36715	0.14661	-0.22055
μ [Debye]			1.98818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93977625	Eh
Dispersion correction	-0.01096761	Eh
Final Single Point Energy	-686.86851429	Eh
Nuclear Repulsion	623.58635243	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF3_orca
O	-2.385118	-1.045002	-0.665430
H	-3.192035	-1.501861	-0.916847
H	-2.645001	-0.168827	-0.312328
H	1.487948	0.441171	0.360247
H	4.850180	-0.998647	-0.843022
H	-1.332527	-1.753584	0.861767
O	-2.585179	1.454266	0.439487
H	-2.085597	1.338493	1.270574
O	1.200297	1.377856	0.714715
H	0.564133	1.225871	1.476323
H	-3.377307	1.955268	0.651364
H	0.643277	1.819537	-0.055909
O	4.118303	-1.619421	-0.867075
H	4.484003	-2.478999	-0.646339
O	1.642479	-0.897178	-0.221774
H	1.136330	-0.889933	-1.056771
O	-0.681870	-1.706392	1.579210
H	0.174207	-1.860422	1.160989
O	-0.712334	0.747818	2.368642
H	-0.698480	0.884643	3.320642
H	-0.726592	-0.243338	2.194986
O	-0.240370	-0.412019	-2.228362
H	-1.067044	-0.748731	-1.824368
H	-0.233944	-0.689876	-3.147818
O	-0.256785	2.196334	-1.137027
H	-1.157358	2.241049	-0.779639
H	-0.261833	1.452222	-1.766035
H	2.565577	-1.181310	-0.428993

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	H3	0.979746
O1	H2	0.960753
H4	O9	1.042003
H5	O13	0.959991
H6	O17	0.969694
O7	H11	0.960917
O7	H8	0.976571
O9	H10	1.003918
O9	H12	1.048434
O13	H14	0.959862
O15	H16	0.976452
O15	H28	0.987816
O17	H18	0.965143
O19	H20	0.961882
O19	H21	1.006355
O22	H24	0.960544
O22	H23	0.979784
O25	H26	0.969926
O25	H27	0.974361

Total SCF energy

	Value	Units
Total Energy	-686.93978537	Eh
Nuclear Repulsion	623.64615626	Eh
Electronic Energy	-1310.58594162	Eh
One Electron Energy	-2176.23621787	Eh
Two Electron Energy	865.65027625	Eh
Potential Energy	-1369.61355449	Eh
Kinetic Energy	682.67376913	Eh
Virial Ratio	2.00624898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89501	0.62426	-0.27075
y	-1.12542	0.42890	-0.69652
z	-0.36728	0.14637	-0.22091
μ [Debye]			1.98073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93978537	Eh
Dispersion correction	-0.01096931	Eh
Final Single Point Energy	-686.86851795	Eh
Nuclear Repulsion	623.64615626	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF3_orca
O	-2.385118	-1.045002	-0.665430
H	-3.192035	-1.501861	-0.916847
H	-2.645001	-0.168827	-0.312328
H	1.487948	0.441171	0.360247
H	4.850180	-0.998647	-0.843022
H	-1.332527	-1.753584	0.861767
O	-2.585179	1.454266	0.439487
H	-2.085597	1.338493	1.270574
O	1.200297	1.377856	0.714715
H	0.564133	1.225871	1.476323
H	-3.377307	1.955268	0.651364
H	0.643277	1.819537	-0.055909
O	4.118303	-1.619421	-0.867075
H	4.484003	-2.478999	-0.646339
O	1.642479	-0.897178	-0.221774
H	1.136330	-0.889933	-1.056771
O	-0.681870	-1.706392	1.579210
H	0.174207	-1.860422	1.160989
O	-0.712334	0.747818	2.368642
H	-0.698480	0.884643	3.320642
H	-0.726592	-0.243338	2.194986
O	-0.240370	-0.412019	-2.228362
H	-1.067044	-0.748731	-1.824368
H	-0.233944	-0.689876	-3.147818
O	-0.256785	2.196334	-1.137027
H	-1.157358	2.241049	-0.779639
H	-0.261833	1.452222	-1.766035
H	2.565577	-1.181310	-0.428993

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	H3	0.979746
O1	H2	0.960753
H4	O9	1.042003
H5	O13	0.959991
H6	O17	0.969694
O7	H11	0.960917
O7	H8	0.976571
O9	H10	1.003918
O9	H12	1.048434
O13	H14	0.959862
O15	H16	0.976452
O15	H28	0.987816
O17	H18	0.965143
O19	H20	0.961882
O19	H21	1.006355
O22	H24	0.960544
O22	H23	0.979784
O25	H26	0.969926
O25	H27	0.974361

Total SCF energy

	Value	Units
Total Energy	-686.93978780	Eh
Nuclear Repulsion	623.64615626	Eh
Electronic Energy	-1310.58594405	Eh
One Electron Energy	-2176.23639432	Eh
Two Electron Energy	865.65045026	Eh
Potential Energy	-1369.61370077	Eh
Kinetic Energy	682.67391298	Eh
Virial Ratio	2.00624877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89501	0.62429	-0.27072
y	-1.12542	0.42887	-0.69655
z	-0.36728	0.14634	-0.22094
μ [Debye]			1.98080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9397878	Eh
Dispersion correction	-0.01096931	Eh
Final Single Point Energy	-686.86852038	Eh
Nuclear Repulsion	623.64615626	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges