/9H2O/9Agua-BF3/gas CONF109

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF109_orca
B	-0.113434	-1.997665	-0.424683
F	-1.044398	-2.857800	-0.929891
F	-0.320336	-1.785957	0.944729
F	1.200072	-2.425440	-0.633541
O	-0.250631	-0.675718	-1.158913
H	-1.162748	-0.256564	-1.107343
H	0.484527	0.055008	-1.015552
H	-2.246489	1.740835	0.804302
H	-1.344981	2.338225	-3.335283
H	2.271802	-2.472314	2.234268
O	1.430619	1.128028	-0.809463
H	0.968846	1.986702	-0.728995
O	-2.521678	0.569922	-1.054768
H	-2.413530	1.315244	-1.703018
H	1.918231	0.984553	0.027323
H	-3.297035	0.065789	-1.312203
O	-1.889713	2.606908	-2.591657
H	-1.276214	3.034151	-1.956674
O	-1.653277	2.331244	1.283597
H	-1.105909	1.742333	1.859814
O	2.830958	-2.061967	1.569639
H	2.406849	-2.297171	0.728707
O	-0.203345	3.323566	-0.574881
H	-0.773489	3.003289	0.198410
H	0.065031	4.222516	-0.373967
O	2.541967	0.558611	1.632712
H	2.700881	-0.422428	1.638530
H	3.348967	0.966877	1.952022
O	-0.120180	0.619481	2.648363
H	0.819712	0.732691	2.436319
H	-0.344732	-0.242142	2.280748

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	1.397108
B1	F3	1.401042
B1	F2	1.364464
B1	O5	1.518374
O5	H6	1.005140
O5	H7	1.046408
H8	O19	0.964472
H9	O17	0.960158
H10	O21	0.960610
O11	H15	0.979061
O11	H12	0.978279
O13	H14	0.993695
O13	H16	0.960001
O17	H18	0.980878
O19	H20	0.989168
O21	H22	0.970750
O23	H25	0.959429
O23	H24	1.012729
O26	H28	0.959108
O26	H27	0.993844
O29	H30	0.970142
O29	H31	0.963306

Total SCF energy

	Value	Units
Total Energy	-1010.55690030	Eh
Nuclear Repulsion	1083.57499136	Eh
Electronic Energy	-2094.13189167	Eh
One Electron Energy	-3559.85071730	Eh
Two Electron Energy	1465.71882564	Eh
Potential Energy	-2015.00479220	Eh
Kinetic Energy	1004.44789189	Eh
Virial Ratio	2.00608196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23797	-0.76806	0.46991
y	23.94771	-22.05179	1.89592
z	3.29017	-3.34421	-0.05405
μ [Debye]			4.96675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5569003	Eh
Dispersion correction	-0.01333806	Eh
Final Single Point Energy	-1010.45995632	Eh
Nuclear Repulsion	1083.57499136	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF109_orca
B	-0.112324	-1.998286	-0.423815
F	-1.042640	-2.859614	-0.927833
F	-0.316461	-1.785984	0.946487
F	1.200909	-2.425561	-0.635708
O	-0.251140	-0.676580	-1.158649
H	-1.163211	-0.257707	-1.107511
H	0.483343	0.054645	-1.014627
H	-2.247373	1.742028	0.802167
H	-1.349068	2.343326	-3.338411
H	2.269983	-2.472034	2.235699
O	1.430310	1.127616	-0.811124
H	0.968718	1.986258	-0.728917
O	-2.522592	0.570226	-1.055593
H	-2.414036	1.315284	-1.704206
H	1.918830	0.983425	0.024965
H	-3.297517	0.065622	-1.313015
O	-1.891559	2.607650	-2.592108
H	-1.277949	3.035010	-1.957930
O	-1.653888	2.331372	1.282291
H	-1.108830	1.741620	1.859483
O	2.830113	-2.062066	1.571807
H	2.407842	-2.298114	0.730138
O	-0.205323	3.326072	-0.575372
H	-0.759644	2.999055	0.206885
H	0.065539	4.224201	-0.374187
O	2.541003	0.558178	1.632434
H	2.701109	-0.422791	1.638429
H	3.347005	0.968507	1.951790
O	-0.120483	0.618628	2.649227
H	0.819169	0.733043	2.437038
H	-0.343495	-0.242220	2.278814

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	1.397155
B1	F3	1.401596
B1	F2	1.364334
B1	O5	1.518604
O5	H6	1.004959
O5	H7	1.046374
H8	O19	0.964401
H9	O17	0.959756
H10	O21	0.960506
O11	H15	0.979024
O11	H12	0.978310
O13	H14	0.993778
O13	H16	0.959896
O17	H18	0.980477
O19	H20	0.988962
O21	H22	0.970793
O23	H25	0.959415
O23	H24	1.012985
O26	H28	0.959165
O26	H27	0.993967
O29	H30	0.970083
O29	H31	0.963327

Total SCF energy

	Value	Units
Total Energy	-1010.55687203	Eh
Nuclear Repulsion	1083.41525346	Eh
Electronic Energy	-2093.97212548	Eh
One Electron Energy	-3559.52855948	Eh
Two Electron Energy	1465.55643400	Eh
Potential Energy	-2015.00370779	Eh
Kinetic Energy	1004.44683576	Eh
Virial Ratio	2.00608299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23148	-0.75420	0.47728
y	23.95301	-22.05944	1.89358
z	3.28648	-3.34104	-0.05456
μ [Debye]			4.96557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55687203	Eh
Dispersion correction	-0.01333457	Eh
Final Single Point Energy	-1010.459967	Eh
Nuclear Repulsion	1083.41525346	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF109_orca
B	-0.110852	-1.999480	-0.422959
F	-1.040751	-2.862255	-0.924832
F	-0.311825	-1.785745	0.948129
F	1.202102	-2.426174	-0.637781
O	-0.251917	-0.678228	-1.158682
H	-1.163861	-0.259489	-1.108136
H	0.482028	0.053500	-1.015191
H	-2.247227	1.742874	0.803433
H	-1.353385	2.350426	-3.341124
H	2.267744	-2.471461	2.237428
O	1.430740	1.125481	-0.812657
H	0.970750	1.984875	-0.730872
O	-2.523499	0.570340	-1.057116
H	-2.414458	1.316135	-1.704965
H	1.919282	0.981486	0.023339
H	-3.298452	0.066084	-1.314815
O	-1.892650	2.609855	-2.591107
H	-1.278090	3.035853	-1.957331
O	-1.652345	2.331604	1.282511
H	-1.106635	1.741801	1.858335
O	2.829484	-2.062292	1.574486
H	2.409461	-2.299170	0.731961
O	-0.201764	3.326460	-0.572575
H	-0.769356	3.003795	0.201699
H	0.067059	4.225422	-0.372541
O	2.540551	0.557703	1.631958
H	2.700699	-0.423373	1.640156
H	3.345499	0.969856	1.951657
O	-0.119938	0.616739	2.650306
H	0.819752	0.731474	2.438770
H	-0.341801	-0.243285	2.277175

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	1.397163
B1	F3	1.402125
B1	F2	1.364174
B1	O5	1.518846
O5	H6	1.004758
O5	H7	1.046275
H8	O19	0.964367
H9	O17	0.959498
H10	O21	0.960449
O11	H15	0.978927
O11	H12	0.978181
O13	H14	0.993886
O13	H16	0.959810
O17	H18	0.980220
O19	H20	0.988555
O21	H22	0.970762
O23	H25	0.959381
O23	H24	1.012805
O26	H28	0.959176
O26	H27	0.994095
O29	H30	0.970015
O29	H31	0.963375

Total SCF energy

	Value	Units
Total Energy	-1010.55683847	Eh
Nuclear Repulsion	1083.25568427	Eh
Electronic Energy	-2093.81252274	Eh
One Electron Energy	-3559.21800864	Eh
Two Electron Energy	1465.40548590	Eh
Potential Energy	-2015.00261323	Eh
Kinetic Energy	1004.44577476	Eh
Virial Ratio	2.00608402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20161	-0.73808	0.46352
y	23.97072	-22.06893	1.90179
z	3.26945	-3.33756	-0.06811
μ [Debye]			4.97849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55683847	Eh
Dispersion correction	-0.01332844	Eh
Final Single Point Energy	-1010.45998281	Eh
Nuclear Repulsion	1083.25568427	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF109_orca
B	-0.108830	-2.001295	-0.422586
F	-1.038684	-2.865479	-0.921745
F	-0.307696	-1.785695	0.948729
F	1.204050	-2.427174	-0.638475
O	-0.252555	-0.680486	-1.158992
H	-1.164400	-0.261892	-1.109064
H	0.481023	0.051839	-1.017066
H	-2.246686	1.743154	0.802187
H	-1.359605	2.358653	-3.343837
H	2.264486	-2.469945	2.239686
O	1.430151	1.123848	-0.813984
H	0.971179	1.983671	-0.732319
O	-2.523952	0.570630	-1.058838
H	-2.414257	1.316189	-1.706713
H	1.918251	0.979809	0.022251
H	-3.299599	0.067232	-1.316188
O	-1.895704	2.613532	-2.589857
H	-1.279806	3.038834	-1.957215
O	-1.651885	2.331566	1.281707
H	-1.107570	1.741875	1.858748
O	2.829434	-2.062755	1.578163
H	2.412115	-2.299988	0.734589
O	-0.200965	3.327806	-0.572372
H	-0.765833	3.003734	0.203326
H	0.069107	4.226259	-0.371925
O	2.540272	0.557283	1.631472
H	2.700732	-0.423744	1.641130
H	3.344375	0.970779	1.951311
O	-0.119951	0.615698	2.650745
H	0.819619	0.731329	2.438877
H	-0.340473	-0.244451	2.276923

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	1.397009
B1	F3	1.402332
B1	F2	1.364039
B1	O5	1.519042
O5	H6	1.004577
O5	H7	1.046222
H8	O19	0.964342
H9	O17	0.959610
H10	O21	0.960512
O11	H15	0.978917
O11	H12	0.978070
O13	H14	0.993797
O13	H16	0.959826
O17	H18	0.980025
O19	H20	0.988428
O21	H22	0.970593
O23	H25	0.959341
O23	H24	1.012821
O26	H28	0.959092
O26	H27	0.994110
O29	H30	0.970078
O29	H31	0.963446

Total SCF energy

	Value	Units
Total Energy	-1010.55680034	Eh
Nuclear Repulsion	1083.05135594	Eh
Electronic Energy	-2093.60815628	Eh
One Electron Energy	-3558.81404898	Eh
Two Electron Energy	1465.20589271	Eh
Potential Energy	-2015.00165308	Eh
Kinetic Energy	1004.44485275	Eh
Virial Ratio	2.00608490

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18012	-0.71825	0.46186
y	23.98800	-22.08317	1.90483
z	3.25822	-3.33343	-0.07522
μ [Debye]			4.98566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55680034	Eh
Dispersion correction	-0.01332192	Eh
Final Single Point Energy	-1010.45998261	Eh
Nuclear Repulsion	1083.05135594	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF109_orca
B	-0.103871	-2.006503	-0.421979
F	-1.032241	-2.873989	-0.917605
F	-0.300408	-1.788515	0.949581
F	1.209499	-2.428497	-0.639027
O	-0.252830	-0.686805	-1.160082
H	-1.164680	-0.268922	-1.112085
H	0.479312	0.046675	-1.018638
H	-2.244751	1.743820	0.799645
H	-1.374739	2.379111	-3.348999
H	2.256296	-2.465630	2.245915
O	1.428538	1.119878	-0.817597
H	0.970909	1.980122	-0.735458
O	-2.523471	0.569588	-1.063886
H	-2.415764	1.320379	-1.705745
H	1.916356	0.975611	0.018783
H	-3.302367	0.070899	-1.320697
O	-1.903776	2.623488	-2.586372
H	-1.284139	3.046047	-1.955792
O	-1.650376	2.331700	1.280319
H	-1.107560	1.741930	1.858394
O	2.829203	-2.063632	1.587833
H	2.418689	-2.303032	0.741878
O	-0.198280	3.329870	-0.572879
H	-0.760222	3.004271	0.204198
H	0.074523	4.227083	-0.370758
O	2.539374	0.556968	1.629900
H	2.700953	-0.423746	1.642684
H	3.342137	0.972898	1.949645
O	-0.119879	0.614116	2.652259
H	0.819271	0.731118	2.438915
H	-0.339364	-0.245474	2.276342

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	1.396470
B1	F3	1.402613
B1	F2	1.363836
B1	O5	1.519404
O5	H6	1.004191
O5	H7	1.045959
H8	O19	0.964330
H9	O17	0.959792
H10	O21	0.960675
O11	H15	0.978934
O11	H12	0.977850
O13	H14	0.993615
O13	H16	0.959855
O17	H18	0.979866
O19	H20	0.988255
O21	H22	0.970296
O23	H25	0.959305
O23	H24	1.012740
O26	H28	0.958991
O26	H27	0.994018
O29	H30	0.970159
O29	H31	0.963526

Total SCF energy

	Value	Units
Total Energy	-1010.55668420	Eh
Nuclear Repulsion	1082.52479979	Eh
Electronic Energy	-2093.08148400	Eh
One Electron Energy	-3557.76613767	Eh
Two Electron Energy	1464.68465367	Eh
Potential Energy	-2014.99980058	Eh
Kinetic Energy	1004.44311637	Eh
Virial Ratio	2.00608652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12429	-0.67039	0.45391
y	24.04028	-22.12206	1.91823
z	3.24128	-3.32729	-0.08601
μ [Debye]			5.01516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5566842	Eh
Dispersion correction	-0.0133065	Eh
Final Single Point Energy	-1010.45997009	Eh
Nuclear Repulsion	1082.52479979	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF109_orca
B	-0.097541	-2.013740	-0.420965
F	-1.022868	-2.886340	-0.913097
F	-0.293008	-1.793043	0.950483
F	1.217156	-2.429128	-0.638513
O	-0.253329	-0.696099	-1.162334
H	-1.165205	-0.278981	-1.116949
H	0.477153	0.039088	-1.023778
H	-2.241037	1.742777	0.795688
H	-1.398949	2.409490	-3.353485
H	2.244475	-2.458863	2.254789
O	1.425993	1.113947	-0.821865
H	0.970065	1.975071	-0.741177
O	-2.521251	0.570146	-1.068970
H	-2.411996	1.319795	-1.711191
H	1.913577	0.970823	0.014794
H	-3.304911	0.077322	-1.322819
O	-1.916897	2.640771	-2.578852
H	-1.289489	3.057529	-1.952182
O	-1.648294	2.330965	1.277941
H	-1.107107	1.741616	1.857825
O	2.828802	-2.064784	1.601627
H	2.427545	-2.307517	0.752439
O	-0.194032	3.331250	-0.574213
H	-0.754811	3.005435	0.203066
H	0.083214	4.226459	-0.369048
O	2.538267	0.557163	1.627335
H	2.700382	-0.423190	1.646336
H	3.340037	0.975366	1.946533
O	-0.119774	0.613305	2.653059
H	0.819147	0.730695	2.438753
H	-0.338976	-0.246482	2.277493

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	1.395816
B1	F3	1.402777
B1	F2	1.363765
B1	O5	1.519893
O5	H6	1.003775
O5	H7	1.045611
H8	O19	0.964301
H9	O17	0.960113
H10	O21	0.960915
O11	H15	0.978888
O11	H12	0.977709
O13	H14	0.993156
O13	H16	0.959916
O17	H18	0.979818
O19	H20	0.988171
O21	H22	0.970076
O23	H25	0.959352
O23	H24	1.012320
O26	H28	0.958966
O26	H27	0.993848
O29	H30	0.970196
O29	H31	0.963500

Total SCF energy

	Value	Units
Total Energy	-1010.55655611	Eh
Nuclear Repulsion	1081.89001640	Eh
Electronic Energy	-2092.44657251	Eh
One Electron Energy	-3556.50512524	Eh
Two Electron Energy	1464.05855273	Eh
Potential Energy	-2014.99756992	Eh
Kinetic Energy	1004.44101381	Eh
Virial Ratio	2.00608850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05486	-0.60855	0.44631
y	24.10516	-22.17523	1.92993
z	3.21408	-3.31659	-0.10251
μ [Debye]			5.04169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55655611	Eh
Dispersion correction	-0.0132875	Eh
Final Single Point Energy	-1010.45994111	Eh
Nuclear Repulsion	1081.8900164	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF109_orca
B	-0.097737	-2.013912	-0.421287
F	-1.022183	-2.886842	-0.914918
F	-0.295909	-1.793324	0.949584
F	1.217552	-2.428903	-0.637114
O	-0.252353	-0.696588	-1.163418
H	-1.164020	-0.279104	-1.117577
H	0.478343	0.038488	-1.025457
H	-2.239834	1.741927	0.794724
H	-1.398363	2.409490	-3.350505
H	2.243863	-2.458346	2.255429
O	1.426315	1.113810	-0.821581
H	0.969584	1.974755	-0.741989
O	-2.519629	0.569252	-1.068998
H	-2.413171	1.322626	-1.707563
H	1.913827	0.971478	0.015176
H	-3.304091	0.077798	-1.322711
O	-1.917934	2.641372	-2.578029
H	-1.291481	3.058505	-1.950609
O	-1.648000	2.330522	1.277577
H	-1.106813	1.741137	1.857591
O	2.828208	-2.064502	1.602576
H	2.426837	-2.307233	0.753449
O	-0.194190	3.329776	-0.575531
H	-0.755536	3.004729	0.201472
H	0.084176	4.224525	-0.369706
O	2.538133	0.557839	1.627668
H	2.700433	-0.422435	1.645601
H	3.340753	0.975256	1.945992
O	-0.119782	0.614084	2.652185
H	0.819098	0.731076	2.437761
H	-0.339759	-0.246408	2.278935

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	1.395989
B1	F3	1.402576
B1	F2	1.363920
B1	O5	1.519871
O5	H6	1.003758
O5	H7	1.045603
H8	O19	0.964292
H9	O17	0.959397
H10	O21	0.960619
O11	H15	0.978820
O11	H12	0.977837
O13	H14	0.993313
O13	H16	0.959832
O17	H18	0.979846
O19	H20	0.988268
O21	H22	0.970069
O23	H25	0.959389
O23	H24	1.012175
O26	H28	0.959044
O26	H27	0.993781
O29	H30	0.970134
O29	H31	0.963406

Total SCF energy

	Value	Units
Total Energy	-1010.55657378	Eh
Nuclear Repulsion	1081.96281376	Eh
Electronic Energy	-2092.51938754	Eh
One Electron Energy	-3556.64915569	Eh
Two Electron Energy	1464.12976815	Eh
Potential Energy	-2015.00166616	Eh
Kinetic Energy	1004.44509237	Eh
Virial Ratio	2.00608444

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05831	-0.61112	0.44718
y	24.10916	-22.17555	1.93361
z	3.22097	-3.31854	-0.09756
μ [Debye]			5.05067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55657378	Eh
Dispersion correction	-0.0132899	Eh
Final Single Point Energy	-1010.45994327	Eh
Nuclear Repulsion	1081.96281376	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF109_orca
B	-0.097737	-2.013912	-0.421287
F	-1.022183	-2.886842	-0.914918
F	-0.295909	-1.793324	0.949584
F	1.217552	-2.428903	-0.637114
O	-0.252353	-0.696588	-1.163418
H	-1.164020	-0.279104	-1.117577
H	0.478343	0.038488	-1.025457
H	-2.239834	1.741927	0.794724
H	-1.398363	2.409490	-3.350505
H	2.243863	-2.458346	2.255429
O	1.426315	1.113810	-0.821581
H	0.969584	1.974755	-0.741989
O	-2.519629	0.569252	-1.068998
H	-2.413171	1.322626	-1.707563
H	1.913827	0.971478	0.015176
H	-3.304091	0.077798	-1.322711
O	-1.917934	2.641372	-2.578029
H	-1.291481	3.058505	-1.950609
O	-1.648000	2.330522	1.277577
H	-1.106813	1.741137	1.857591
O	2.828208	-2.064502	1.602576
H	2.426837	-2.307233	0.753449
O	-0.194190	3.329776	-0.575531
H	-0.755536	3.004729	0.201472
H	0.084176	4.224525	-0.369706
O	2.538133	0.557839	1.627668
H	2.700433	-0.422435	1.645601
H	3.340753	0.975256	1.945992
O	-0.119782	0.614084	2.652185
H	0.819098	0.731076	2.437761
H	-0.339759	-0.246408	2.278935

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	1.395989
B1	F3	1.402576
B1	F2	1.363920
B1	O5	1.519871
O5	H6	1.003758
O5	H7	1.045603
H8	O19	0.964292
H9	O17	0.959397
H10	O21	0.960619
O11	H15	0.978820
O11	H12	0.977837
O13	H14	0.993313
O13	H16	0.959832
O17	H18	0.979846
O19	H20	0.988268
O21	H22	0.970069
O23	H25	0.959389
O23	H24	1.012175
O26	H28	0.959044
O26	H27	0.993781
O29	H30	0.970134
O29	H31	0.963406

Total SCF energy

	Value	Units
Total Energy	-1010.55656271	Eh
Nuclear Repulsion	1081.96281376	Eh
Electronic Energy	-2092.51937646	Eh
One Electron Energy	-3556.64854707	Eh
Two Electron Energy	1464.12917061	Eh
Potential Energy	-2015.00096061	Eh
Kinetic Energy	1004.44439790	Eh
Virial Ratio	2.00608512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05831	-0.61116	0.44715
y	24.10916	-22.17553	1.93363
z	3.22097	-3.31853	-0.09756
μ [Debye]			5.05069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55656271	Eh
Dispersion correction	-0.0132899	Eh
Final Single Point Energy	-1010.45993219	Eh
Nuclear Repulsion	1081.96281376	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF109_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498019
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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 )

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