/8H2O/8h2O-BF3/gas CONF138

Title:	/8H2O/8h2O-BF3/gas CONF138_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495733
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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
/8H2O/8h2O-BF3/gas CONF138_orca
B	-1.047388	-0.427860	0.078113
F	-0.721899	-0.344790	-1.268251
F	-2.423130	-0.325214	0.261802
F	-0.611782	-1.665024	0.601115
O	-0.375038	0.688109	0.794545
H	0.678097	0.925371	0.569032
H	-0.586881	0.764750	1.780152
H	0.995920	3.471893	-1.749139
H	-4.187681	0.983690	2.651691
O	-1.043053	0.830613	3.274340
H	-2.013565	0.663622	3.241789
O	1.919413	1.240312	0.284310
H	1.912713	1.972207	-0.391571
H	-0.669904	0.117175	3.796720
H	2.357297	0.481708	-0.158755
O	1.789071	2.933187	-1.737663
H	1.649875	2.229969	-2.411793
O	-3.617689	0.225476	2.795700
H	-3.427899	-0.123228	1.913893
O	1.384288	0.695263	-3.200720
H	2.020440	0.126685	-2.740777
H	0.531297	0.398404	-2.868548
O	2.882438	-0.823030	-1.246554
H	2.366580	-1.650595	-1.066470
H	3.810591	-1.063997	-1.223062
O	1.395345	-2.952524	-0.747283
H	0.943117	-3.256992	-1.536680
H	0.688592	-2.601116	-0.181850

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.412041
B1	F2	1.387638
B1	F3	1.391741
B1	O5	1.486848
O5	H6	1.102834
O5	H7	1.011025
H6	O12	1.311915
H8	O16	0.958866
H9	O18	0.959436
O10	H11	0.985312
O10	H14	0.959747
O12	H15	0.981595
O12	H13	0.996258
O16	H17	0.984044
O18	H19	0.967057
O20	H21	0.969287
O20	H22	0.962319
O23	H25	0.959211
O23	H24	0.991667
O26	H28	0.970928
O26	H27	0.959353

Total SCF energy

	Value	Units
Total Energy	-934.26463261	Eh
Nuclear Repulsion	923.13570454	Eh
Electronic Energy	-1857.40033716	Eh
One Electron Energy	-3134.54736350	Eh
Two Electron Energy	1277.14702634	Eh
Potential Energy	-1862.91134883	Eh
Kinetic Energy	928.64671622	Eh
Virial Ratio	2.00604957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30842	-11.27424	0.03418
y	5.76255	-6.05339	-0.29084
z	0.17367	0.12520	0.29887
μ [Debye]			1.06355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26463261	Eh
Dispersion correction	-0.01097453	Eh
Final Single Point Energy	-934.17784518	Eh
Nuclear Repulsion	923.13570454	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF138_orca
B	-1.047297	-0.428985	0.080625
F	-0.721259	-0.347840	-1.265331
F	-2.423012	-0.327796	0.264744
F	-0.609835	-1.664394	0.604735
O	-0.376251	0.688776	0.795094
H	0.676647	0.925724	0.568929
H	-0.587539	0.766212	1.780681
H	0.998463	3.472821	-1.749217
H	-4.187470	0.986374	2.648094
O	-1.044171	0.830048	3.274397
H	-2.014290	0.663133	3.241539
O	1.918430	1.239978	0.285421
H	1.913040	1.971832	-0.390241
H	-0.671496	0.116106	3.796336
H	2.356501	0.481640	-0.157336
O	1.790328	2.932137	-1.737573
H	1.649995	2.230129	-2.413088
O	-3.618868	0.228017	2.795405
H	-3.427624	-0.123259	1.915192
O	1.383303	0.694202	-3.200889
H	2.020471	0.125178	-2.742612
H	0.530900	0.397405	-2.867174
O	2.882969	-0.821368	-1.245282
H	2.366026	-1.650313	-1.075768
H	3.810700	-1.063186	-1.222264
O	1.396503	-2.952058	-0.749832
H	0.942547	-3.255624	-1.539405
H	0.691469	-2.600664	-0.181084

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.411488
B1	F2	1.387257
B1	F3	1.391665
B1	O5	1.486660
O5	H6	1.102674
O5	H7	1.010950
H6	O12	1.311929
H8	O16	0.958919
H9	O18	0.959226
O10	H11	0.984922
O10	H14	0.959698
O12	H15	0.981334
O12	H13	0.996072
O16	H17	0.984291
O18	H19	0.966822
O20	H21	0.969427
O20	H22	0.962312
O23	H25	0.959005
O23	H24	0.991521
O26	H28	0.971609
O26	H27	0.960028

Total SCF energy

	Value	Units
Total Energy	-934.26465065	Eh
Nuclear Repulsion	923.19345446	Eh
Electronic Energy	-1857.45810511	Eh
One Electron Energy	-3134.66562581	Eh
Two Electron Energy	1277.20752069	Eh
Potential Energy	-1862.91348130	Eh
Kinetic Energy	928.64883065	Eh
Virial Ratio	2.00604730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30494	-11.26850	0.03644
y	5.77539	-6.06486	-0.28946
z	0.14095	0.14661	0.28756
μ [Debye]			1.04123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26465065	Eh
Dispersion correction	-0.01097543	Eh
Final Single Point Energy	-934.17785052	Eh
Nuclear Repulsion	923.19345446	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF138_orca
B	-1.046452	-0.430948	0.084091
F	-0.720220	-0.351746	-1.261599
F	-2.422268	-0.332069	0.268670
F	-0.606406	-1.664240	0.609564
O	-0.377577	0.689454	0.796241
H	0.675136	0.926234	0.569800
H	-0.588221	0.767240	1.781886
H	1.002061	3.473913	-1.749962
H	-4.186978	0.990232	2.643651
O	-1.045528	0.829611	3.275018
H	-2.015637	0.664250	3.241656
O	1.917461	1.238854	0.285671
H	1.913156	1.970768	-0.389615
H	-0.674283	0.114312	3.796072
H	2.354855	0.480495	-0.157450
O	1.792578	2.931203	-1.738178
H	1.650480	2.229506	-2.413846
O	-3.620483	0.231170	2.794686
H	-3.427803	-0.123058	1.916137
O	1.380710	0.692834	-3.202209
H	2.020348	0.125650	-2.744968
H	0.529808	0.396021	-2.864676
O	2.883001	-0.820544	-1.248787
H	2.367904	-1.648783	-1.072129
H	3.811089	-1.060146	-1.222271
O	1.397139	-2.951847	-0.755656
H	0.940573	-3.252672	-1.545237
H	0.694766	-2.601149	-0.182453

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410947
B1	F2	1.386933
B1	F3	1.391659
B1	O5	1.486557
O5	H6	1.102518
O5	H7	1.010899
H6	O12	1.312186
H8	O16	0.958953
H9	O18	0.959116
O10	H11	0.984667
O10	H14	0.959673
O12	H15	0.981213
O12	H13	0.995855
O16	H17	0.984428
O18	H19	0.966670
O20	H21	0.969486
O20	H22	0.962320
O23	H25	0.958885
O23	H24	0.991218
O26	H28	0.972049
O26	H27	0.960409

Total SCF energy

	Value	Units
Total Energy	-934.26467604	Eh
Nuclear Repulsion	923.21252085	Eh
Electronic Energy	-1857.47719689	Eh
One Electron Energy	-3134.69936574	Eh
Two Electron Energy	1277.22216885	Eh
Potential Energy	-1862.91509983	Eh
Kinetic Energy	928.65042378	Eh
Virial Ratio	2.00604560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.29685	-11.25660	0.04025
y	5.80117	-6.08363	-0.28247
z	0.11501	0.17791	0.29293
μ [Debye]			1.03938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26467604	Eh
Dispersion correction	-0.0109769	Eh
Final Single Point Energy	-934.17786007	Eh
Nuclear Repulsion	923.21252085	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF138_orca
B	-1.045285	-0.433182	0.087049
F	-0.719908	-0.354543	-1.258991
F	-2.421424	-0.336795	0.271751
F	-0.602733	-1.664919	0.614025
O	-0.378681	0.689760	0.797767
H	0.673884	0.926561	0.571420
H	-0.588892	0.766911	1.783648
H	1.005313	3.474964	-1.751628
H	-4.186598	0.993910	2.640468
O	-1.046384	0.829908	3.276631
H	-2.017222	0.667244	3.242570
O	1.916557	1.238761	0.285825
H	1.912528	1.970220	-0.389878
H	-0.677097	0.112695	3.796544
H	2.353701	0.480090	-0.157286
O	1.794880	2.930970	-1.739253
H	1.651274	2.228366	-2.413256
O	-3.622000	0.233682	2.793804
H	-3.428866	-0.122589	1.915986
O	1.378820	0.692332	-3.202503
H	2.019320	0.125890	-2.745829
H	0.528592	0.395046	-2.863684
O	2.884019	-0.819282	-1.249669
H	2.368926	-1.647999	-1.074665
H	3.812297	-1.058662	-1.222959
O	1.397680	-2.951312	-0.759316
H	0.940927	-3.250315	-1.548836
H	0.695613	-2.602875	-0.185615

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410933
B1	F2	1.387039
B1	F3	1.391820
B1	O5	1.486768
O5	H6	1.102361
O5	H7	1.010991
H6	O12	1.312734
H8	O16	0.958905
H9	O18	0.959286
O10	H11	0.984960
O10	H14	0.959728
O12	H15	0.981338
O12	H13	0.995803
O16	H17	0.984152
O18	H19	0.966848
O20	H21	0.969354
O20	H22	0.962323
O23	H25	0.959018
O23	H24	0.991322
O26	H28	0.971308
O26	H27	0.959879

Total SCF energy

	Value	Units
Total Energy	-934.26466840	Eh
Nuclear Repulsion	923.13781404	Eh
Electronic Energy	-1857.40248244	Eh
One Electron Energy	-3134.54706606	Eh
Two Electron Energy	1277.14458361	Eh
Potential Energy	-1862.91498450	Eh
Kinetic Energy	928.65031610	Eh
Virial Ratio	2.00604571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28472	-11.24547	0.03925
y	5.82266	-6.10447	-0.28181
z	0.08562	0.20236	0.28797
μ [Debye]			1.02900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2646684	Eh
Dispersion correction	-0.01097616	Eh
Final Single Point Energy	-934.17786655	Eh
Nuclear Repulsion	923.13781404	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF138_orca
B	-1.042843	-0.440087	0.095437
F	-0.719424	-0.363518	-1.251495
F	-2.419909	-0.351407	0.280564
F	-0.592216	-1.666952	0.626581
O	-0.382155	0.689925	0.801719
H	0.669731	0.926083	0.574556
H	-0.591329	0.766868	1.788153
H	1.015616	3.478955	-1.756198
H	-4.186190	1.006128	2.628969
O	-1.049629	0.830105	3.280870
H	-2.021271	0.670770	3.244797
O	1.913778	1.238034	0.286916
H	1.911766	1.969425	-0.388628
H	-0.683671	0.109314	3.798330
H	2.351471	0.479610	-0.156450
O	1.800701	2.928586	-1.741479
H	1.653014	2.227022	-2.415082
O	-3.627140	0.243443	2.791660
H	-3.430573	-0.120418	1.917334
O	1.373275	0.691020	-3.202388
H	2.016361	0.125063	-2.749081
H	0.524973	0.392762	-2.859590
O	2.886266	-0.815898	-1.252226
H	2.372420	-1.646279	-1.081011
H	3.815205	-1.053333	-1.224792
O	1.400187	-2.951019	-0.771040
H	0.939134	-3.241392	-1.560707
H	0.701786	-2.607042	-0.191569

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410807
B1	F2	1.387331
B1	F3	1.392281
B1	O5	1.487370
O5	H6	1.101743
O5	H7	1.011299
H6	O12	1.314421
H8	O16	0.958896
H9	O18	0.959528
O10	H11	0.985280
O10	H14	0.959807
O12	H15	0.981507
O12	H13	0.995639
O16	H17	0.983740
O18	H19	0.967202
O20	H21	0.969203
O20	H22	0.962333
O23	H25	0.959195
O23	H24	0.991406
O26	H28	0.970500
O26	H27	0.959406

Total SCF energy

	Value	Units
Total Energy	-934.26464188	Eh
Nuclear Repulsion	922.91647208	Eh
Electronic Energy	-1857.18111396	Eh
One Electron Energy	-3134.10204151	Eh
Two Electron Energy	1276.92092755	Eh
Potential Energy	-1862.91147738	Eh
Kinetic Energy	928.64683550	Eh
Virial Ratio	2.00604945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26045	-11.21760	0.04285
y	5.89551	-6.16677	-0.27126
z	0.00083	0.27219	0.27303
μ [Debye]			0.98430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26464188	Eh
Dispersion correction	-0.01097344	Eh
Final Single Point Energy	-934.17787689	Eh
Nuclear Repulsion	922.91647208	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF138_orca
B	-1.040967	-0.447484	0.103156
F	-0.719619	-0.373023	-1.244561
F	-2.418687	-0.366684	0.289470
F	-0.581844	-1.669300	0.637833
O	-0.385624	0.688942	0.805156
H	0.665200	0.925307	0.577043
H	-0.593892	0.766692	1.791853
H	1.026918	3.484372	-1.761103
H	-4.184402	1.018747	2.618343
O	-1.052524	0.829220	3.284286
H	-2.025152	0.676066	3.247198
O	1.910606	1.237445	0.287593
H	1.909789	1.968169	-0.388397
H	-0.691384	0.105111	3.800560
H	2.348994	0.479325	-0.155326
O	1.806956	2.926899	-1.743949
H	1.653422	2.224360	-2.415313
O	-3.631304	0.253573	2.789390
H	-3.433001	-0.117605	1.918567
O	1.367839	0.688935	-3.203212
H	2.013623	0.125577	-2.750454
H	0.521428	0.392001	-2.854563
O	2.888731	-0.812776	-1.253779
H	2.376427	-1.644928	-1.087592
H	3.818090	-1.048404	-1.227627
O	1.403554	-2.951441	-0.782575
H	0.936301	-3.231033	-1.572950
H	0.709951	-2.611347	-0.194861

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410499
B1	F2	1.387498
B1	F3	1.392607
B1	O5	1.487865
O5	H6	1.100970
O5	H7	1.011430
H6	O12	1.316149
H8	O16	0.958921
H9	O18	0.959513
O10	H11	0.985311
O10	H14	0.959841
O12	H15	0.981380
O12	H13	0.995450
O16	H17	0.983800
O18	H19	0.967176
O20	H21	0.969226
O20	H22	0.962360
O23	H25	0.959121
O23	H24	0.991237
O26	H28	0.970648
O26	H27	0.959786

Total SCF energy

	Value	Units
Total Energy	-934.26461013	Eh
Nuclear Repulsion	922.68599829	Eh
Electronic Energy	-1856.95060843	Eh
One Electron Energy	-3133.63453262	Eh
Two Electron Energy	1276.68392419	Eh
Potential Energy	-1862.90765656	Eh
Kinetic Energy	928.64304642	Eh
Virial Ratio	2.00605352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.23616	-11.19439	0.04177
y	5.97863	-6.23280	-0.25416
z	-0.07414	0.33905	0.26491
μ [Debye]			0.93916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26461013	Eh
Dispersion correction	-0.01097106	Eh
Final Single Point Energy	-934.17788247	Eh
Nuclear Repulsion	922.68599829	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF138_orca
B	-1.040978	-0.450941	0.105172
F	-0.720752	-0.376353	-1.242842
F	-2.418597	-0.372898	0.292755
F	-0.578475	-1.671042	0.640117
O	-0.387147	0.687018	0.806119
H	0.662828	0.924189	0.577463
H	-0.594764	0.764848	1.792897
H	1.031505	3.487256	-1.763928
H	-4.183368	1.024840	2.614275
O	-1.053548	0.828710	3.285088
H	-2.026125	0.676694	3.247622
O	1.908913	1.237204	0.287830
H	1.909099	1.968008	-0.387990
H	-0.693586	0.104396	3.801737
H	2.348582	0.479500	-0.154222
O	1.808724	2.926034	-1.744164
H	1.654575	2.224536	-2.416603
O	-3.633036	0.258724	2.788916
H	-3.433986	-0.115714	1.919846
O	1.365709	0.689215	-3.201223
H	2.012001	0.124752	-2.750419
H	0.519635	0.391519	-2.852589
O	2.889602	-0.811681	-1.254205
H	2.378577	-1.644499	-1.088375
H	3.819222	-1.046236	-1.230354
O	1.405556	-2.951880	-0.786448
H	0.935223	-3.225455	-1.577310
H	0.714086	-2.613604	-0.194966

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410220
B1	F2	1.387534
B1	F3	1.392520
B1	O5	1.487875
O5	H6	1.100446
O5	H7	1.011382
H6	O12	1.317040
H8	O16	0.958869
H9	O18	0.959322
O10	H11	0.985098
O10	H14	0.959755
O12	H15	0.981241
O12	H13	0.995393
O16	H17	0.983888
O18	H19	0.967010
O20	H21	0.969297
O20	H22	0.962294
O23	H25	0.959051
O23	H24	0.991076
O26	H28	0.970779
O26	H27	0.959958

Total SCF energy

	Value	Units
Total Energy	-934.26461105	Eh
Nuclear Repulsion	922.64450358	Eh
Electronic Energy	-1856.90911463	Eh
One Electron Energy	-3133.55481175	Eh
Two Electron Energy	1276.64569712	Eh
Potential Energy	-1862.91079493	Eh
Kinetic Energy	928.64618388	Eh
Virial Ratio	2.00605013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.23563	-11.19167	0.04396
y	6.01443	-6.26096	-0.24653
z	-0.09765	0.35639	0.25874
μ [Debye]			0.91524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26461105	Eh
Dispersion correction	-0.01096992	Eh
Final Single Point Energy	-934.17788395	Eh
Nuclear Repulsion	922.64450358	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF138_orca
B	-1.040978	-0.450941	0.105172
F	-0.720752	-0.376353	-1.242842
F	-2.418597	-0.372898	0.292755
F	-0.578475	-1.671042	0.640117
O	-0.387147	0.687018	0.806119
H	0.662828	0.924189	0.577463
H	-0.594764	0.764848	1.792897
H	1.031505	3.487256	-1.763928
H	-4.183368	1.024840	2.614275
O	-1.053548	0.828710	3.285088
H	-2.026125	0.676694	3.247622
O	1.908913	1.237204	0.287830
H	1.909099	1.968008	-0.387990
H	-0.693586	0.104396	3.801737
H	2.348582	0.479500	-0.154222
O	1.808724	2.926034	-1.744164
H	1.654575	2.224536	-2.416603
O	-3.633036	0.258724	2.788916
H	-3.433986	-0.115714	1.919846
O	1.365709	0.689215	-3.201223
H	2.012001	0.124752	-2.750419
H	0.519635	0.391519	-2.852589
O	2.889602	-0.811681	-1.254205
H	2.378577	-1.644499	-1.088375
H	3.819222	-1.046236	-1.230354
O	1.405556	-2.951880	-0.786448
H	0.935223	-3.225455	-1.577310
H	0.714086	-2.613604	-0.194966

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410220
B1	F2	1.387534
B1	F3	1.392520
B1	O5	1.487875
O5	H6	1.100446
O5	H7	1.011382
H6	O12	1.317040
H8	O16	0.958869
H9	O18	0.959322
O10	H11	0.985098
O10	H14	0.959755
O12	H15	0.981241
O12	H13	0.995393
O16	H17	0.983888
O18	H19	0.967010
O20	H21	0.969297
O20	H22	0.962294
O23	H25	0.959051
O23	H24	0.991076
O26	H28	0.970779
O26	H27	0.959958

Total SCF energy

	Value	Units
Total Energy	-934.26459543	Eh
Nuclear Repulsion	922.64450358	Eh
Electronic Energy	-1856.90909901	Eh
One Electron Energy	-3133.55395977	Eh
Two Electron Energy	1276.64486076	Eh
Potential Energy	-1862.90979056	Eh
Kinetic Energy	928.64519513	Eh
Virial Ratio	2.00605118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.23563	-11.19166	0.04398
y	6.01443	-6.26097	-0.24654
z	-0.09765	0.35640	0.25875
μ [Debye]			0.91529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26459543	Eh
Dispersion correction	-0.01096992	Eh
Final Single Point Energy	-934.17786833	Eh
Nuclear Repulsion	922.64450358	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