/9H2O/9Agua-BF3/gas CONF47

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF47_orca
B	-0.217284	-1.477395	0.535636
F	-0.459771	-1.983645	1.794552
F	0.826243	-2.142621	-0.102997
F	-1.371753	-1.541841	-0.256846
O	0.200556	-0.035087	0.695400
H	-0.576573	0.610992	0.929570
H	0.752122	0.378853	-0.084912
H	-2.726878	2.611540	-2.036329
H	0.313675	3.677360	0.090988
H	2.993914	-1.267122	2.009260
O	1.456443	1.027153	-1.181184
H	1.262813	1.990354	-1.092924
O	-1.747963	1.488038	1.142350
H	-2.427673	0.877864	1.499127
H	2.430825	0.871390	-1.041625
H	-2.051934	1.770746	0.259819
O	0.415845	3.477453	-0.842264
H	-0.479130	3.250259	-1.152543
O	-2.003351	2.253689	-1.518853
H	-1.633824	1.480576	-2.024976
O	3.310435	-1.564681	1.153352
H	2.536079	-1.962979	0.733668
O	-3.316475	-0.617211	1.975628
H	-3.273172	-1.140840	1.169547
H	-2.709591	-1.072578	2.566960
O	-0.826759	0.214331	-2.703608
H	0.098936	0.372671	-2.457810
H	-1.071321	-0.586022	-2.226680
O	3.921371	0.456449	-0.534144
H	4.512425	0.096870	-1.197621
H	3.785651	-0.261303	0.125145

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	O5	1.510088
B1	F3	1.392597
B1	F4	1.401777
B1	F2	1.378390
O5	H7	1.041373
O5	H6	1.037392
H8	O19	0.958817
H9	O17	0.959875
H10	O21	0.959847
O11	H15	0.996574
O11	H12	0.986427
O13	H16	0.975286
O13	H14	0.980616
O17	H18	0.974100
O19	H20	0.995196
O21	H22	0.966645
O23	H24	0.962200
O23	H25	0.961946
O26	H28	0.963242
O26	H27	0.970773
O29	H31	0.983997
O29	H30	0.958563

Total SCF energy

	Value	Units
Total Energy	-1010.55467711	Eh
Nuclear Repulsion	1086.16676723	Eh
Electronic Energy	-2096.72144433	Eh
One Electron Energy	-3564.78804841	Eh
Two Electron Energy	1468.06660407	Eh
Potential Energy	-2014.98980634	Eh
Kinetic Energy	1004.43512923	Eh
Virial Ratio	2.00609253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57762	-2.89951	-0.32189
y	17.71667	-16.84666	0.87000
z	-5.45360	5.15971	-0.29390
μ [Debye]			2.47338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55467711	Eh
Dispersion correction	-0.01345774	Eh
Final Single Point Energy	-1010.45958261	Eh
Nuclear Repulsion	1086.16676723	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF47_orca
B	-0.217710	-1.477302	0.535872
F	-0.460992	-1.983856	1.794388
F	0.826293	-2.142392	-0.102282
F	-1.371826	-1.541661	-0.257538
O	0.200244	-0.035072	0.696189
H	-0.576334	0.611177	0.929910
H	0.752120	0.378794	-0.083653
H	-2.727672	2.610690	-2.035859
H	0.314295	3.679112	0.090529
H	2.995638	-1.269605	2.008974
O	1.456822	1.026421	-1.180127
H	1.261692	1.989765	-1.095325
O	-1.748441	1.487672	1.142468
H	-2.428735	0.877769	1.498974
H	2.431507	0.872744	-1.039795
H	-2.052340	1.770774	0.259971
O	0.416747	3.477451	-0.842303
H	-0.478099	3.249746	-1.152657
O	-2.004029	2.252622	-1.518543
H	-1.632134	1.481795	-2.026587
O	3.310850	-1.565280	1.152017
H	2.535934	-1.962299	0.732340
O	-3.318171	-0.617111	1.975037
H	-3.272620	-1.141215	1.169597
H	-2.712201	-1.071417	2.568157
O	-0.826767	0.213157	-2.703287
H	0.098720	0.372844	-2.457198
H	-1.070855	-0.586497	-2.224981
O	3.922173	0.457242	-0.534028
H	4.513002	0.098917	-1.198431
H	3.786771	-0.261721	0.123878

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	O5	1.510104
B1	F3	1.392669
B1	F4	1.402008
B1	F2	1.378276
O5	H7	1.041156
O5	H6	1.036984
H8	O19	0.958899
H9	O17	0.959864
H10	O21	0.959770
O11	H15	0.996655
O11	H12	0.986559
O13	H16	0.975347
O13	H14	0.980754
O17	H18	0.974124
O19	H20	0.995283
O21	H22	0.966565
O23	H24	0.962026
O23	H25	0.961969
O26	H28	0.963225
O26	H27	0.970869
O29	H31	0.983911
O29	H30	0.958596

Total SCF energy

	Value	Units
Total Energy	-1010.55468369	Eh
Nuclear Repulsion	1086.12064277	Eh
Electronic Energy	-2096.67532647	Eh
One Electron Energy	-3564.69688711	Eh
Two Electron Energy	1468.02156064	Eh
Potential Energy	-2014.98932066	Eh
Kinetic Energy	1004.43463697	Eh
Virial Ratio	2.00609303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.58344	-2.90215	-0.31871
y	17.72135	-16.84561	0.87574
z	-5.45506	5.16135	-0.29371
μ [Debye]			2.48364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55468369	Eh
Dispersion correction	-0.01345602	Eh
Final Single Point Energy	-1010.45959449	Eh
Nuclear Repulsion	1086.12064277	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF47_orca
B	-0.218165	-1.477392	0.536393
F	-0.462269	-1.984172	1.794474
F	0.826287	-2.142303	-0.101385
F	-1.371981	-1.541739	-0.257907
O	0.199750	-0.035180	0.697098
H	-0.576425	0.611009	0.930535
H	0.751749	0.378586	-0.082443
H	-2.728420	2.609284	-2.035821
H	0.316107	3.681583	0.089029
H	2.998551	-1.272953	2.008075
O	1.456773	1.026309	-1.178861
H	1.262241	1.989729	-1.093268
O	-1.749102	1.487679	1.142264
H	-2.429838	0.877906	1.498449
H	2.431613	0.872165	-1.039257
H	-2.052646	1.770456	0.259473
O	0.417825	3.477924	-0.843453
H	-0.477322	3.250501	-1.152932
O	-2.003613	2.252671	-1.519025
H	-1.633664	1.479352	-2.024768
O	3.311625	-1.566257	1.149584
H	2.535717	-1.961687	0.730358
O	-3.320314	-0.616643	1.974182
H	-3.272171	-1.141537	1.169545
H	-2.715999	-1.069981	2.569742
O	-0.825988	0.212873	-2.703094
H	0.099479	0.372283	-2.456574
H	-1.070447	-0.586567	-2.224589
O	3.922802	0.458749	-0.534038
H	4.513734	0.101631	-1.199045
H	3.788000	-0.261018	0.123006

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	O5	1.510117
B1	F3	1.392748
B1	F4	1.402264
B1	F2	1.378108
O5	H7	1.040956
O5	H6	1.036581
H8	O19	0.958956
H9	O17	0.959868
H10	O21	0.959713
O11	H15	0.996776
O11	H12	0.986583
O13	H16	0.975408
O13	H14	0.980863
O17	H18	0.974057
O19	H20	0.995319
O21	H22	0.966514
O23	H24	0.961911
O23	H25	0.961979
O26	H28	0.963240
O26	H27	0.970913
O29	H31	0.983841
O29	H30	0.958628

Total SCF energy

	Value	Units
Total Energy	-1010.55467731	Eh
Nuclear Repulsion	1086.03748635	Eh
Electronic Energy	-2096.59216366	Eh
One Electron Energy	-3564.53174555	Eh
Two Electron Energy	1467.93958189	Eh
Potential Energy	-2014.98956488	Eh
Kinetic Energy	1004.43488757	Eh
Virial Ratio	2.00609277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.58808	-2.90503	-0.31695
y	17.72059	-16.84664	0.87395
z	-5.45301	5.16512	-0.28789
μ [Debye]			2.47370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55467731	Eh
Dispersion correction	-0.01345333	Eh
Final Single Point Energy	-1010.45959982	Eh
Nuclear Repulsion	1086.03748635	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF47_orca
B	-0.218788	-1.477803	0.537456
F	-0.464013	-1.984890	1.794941
F	0.825959	-2.142475	-0.100205
F	-1.372164	-1.541618	-0.257803
O	0.198985	-0.035636	0.698715
H	-0.577329	0.610139	0.932138
H	0.751262	0.378338	-0.080497
H	-2.729000	2.607450	-2.035277
H	0.318436	3.684850	0.085997
H	3.004093	-1.278118	2.005709
O	1.456526	1.026514	-1.176955
H	1.263264	1.989904	-1.089162
O	-1.750368	1.488136	1.142528
H	-2.431461	0.878274	1.497567
H	2.431416	0.871297	-1.038627
H	-2.052751	1.770532	0.259237
O	0.418593	3.478610	-0.846084
H	-0.477121	3.251639	-1.153919
O	-2.003850	2.251296	-1.518764
H	-1.632577	1.479332	-2.025462
O	3.313292	-1.568195	1.144677
H	2.535385	-1.961468	0.726924
O	-3.323539	-0.615639	1.972708
H	-3.271896	-1.142101	1.169146
H	-2.722470	-1.068108	2.572128
O	-0.824905	0.211874	-2.701748
H	0.100662	0.370632	-2.455348
H	-1.069735	-0.587347	-2.223020
O	3.923589	0.461315	-0.534200
H	4.514782	0.105346	-1.199568
H	3.789624	-0.258818	0.122583

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	O5	1.510094
B1	F3	1.392802
B1	F4	1.402421
B1	F2	1.377876
O5	H7	1.040940
O5	H6	1.036424
H8	O19	0.958892
H9	O17	0.959865
H10	O21	0.959752
O11	H15	0.996814
O11	H12	0.986498
O13	H16	0.975390
O13	H14	0.980751
O17	H18	0.973952
O19	H20	0.995246
O21	H22	0.966603
O23	H24	0.962050
O23	H25	0.961934
O26	H28	0.963263
O26	H27	0.970871
O29	H31	0.983820
O29	H30	0.958612

Total SCF energy

	Value	Units
Total Energy	-1010.55468009	Eh
Nuclear Repulsion	1085.93089424	Eh
Electronic Energy	-2096.48557433	Eh
One Electron Energy	-3564.32380325	Eh
Two Electron Energy	1467.83822892	Eh
Potential Energy	-2014.99000283	Eh
Kinetic Energy	1004.43532274	Eh
Virial Ratio	2.00609234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59868	-2.90976	-0.31108
y	17.72350	-16.84925	0.87425
z	-5.45366	5.17237	-0.28129
μ [Debye]			2.46464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55468009	Eh
Dispersion correction	-0.01344912	Eh
Final Single Point Energy	-1010.45960577	Eh
Nuclear Repulsion	1085.93089424	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF47_orca
B	-0.219607	-1.478293	0.539101
F	-0.465675	-1.985636	1.796094
F	0.825338	-2.142777	-0.098513
F	-1.372521	-1.541845	-0.256857
O	0.198067	-0.036137	0.700843
H	-0.578618	0.609368	0.933970
H	0.750866	0.378081	-0.077976
H	-2.729119	2.605198	-2.035103
H	0.319903	3.688002	0.083462
H	3.010052	-1.283922	2.002831
O	1.456893	1.026170	-1.174406
H	1.262369	1.989597	-1.090094
O	-1.751988	1.488649	1.142866
H	-2.433650	0.878965	1.496602
H	2.431986	0.873170	-1.035711
H	-2.052529	1.770534	0.258789
O	0.419883	3.479463	-0.848088
H	-0.475864	3.252469	-1.155584
O	-2.003056	2.250820	-1.518806
H	-1.632568	1.477466	-2.023829
O	3.315379	-1.570459	1.139182
H	2.535418	-1.961410	0.722746
O	-3.327439	-0.614584	1.970950
H	-3.271797	-1.142446	1.168333
H	-2.729767	-1.066148	2.574345
O	-0.823556	0.211128	-2.700694
H	0.101682	0.370025	-2.453446
H	-1.068701	-0.588038	-2.221985
O	3.924980	0.463890	-0.533848
H	4.516030	0.109958	-1.200383
H	3.791521	-0.257998	0.121098

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	O5	1.510108
B1	F3	1.392839
B1	F4	1.402426
B1	F2	1.377671
O5	H7	1.041020
O5	H6	1.036467
H8	O19	0.958809
H9	O17	0.959828
H10	O21	0.959801
O11	H15	0.996720
O11	H12	0.986478
O13	H16	0.975385
O13	H14	0.980565
O17	H18	0.973880
O19	H20	0.995181
O21	H22	0.966748
O23	H24	0.962252
O23	H25	0.961877
O26	H28	0.963288
O26	H27	0.970796
O29	H31	0.983813
O29	H30	0.958581

Total SCF energy

	Value	Units
Total Energy	-1010.55466962	Eh
Nuclear Repulsion	1085.77169030	Eh
Electronic Energy	-2096.32635992	Eh
One Electron Energy	-3564.00706245	Eh
Two Electron Energy	1467.68070253	Eh
Potential Energy	-2014.99016960	Eh
Kinetic Energy	1004.43549998	Eh
Virial Ratio	2.00609215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60674	-2.91677	-0.31003
y	17.72714	-16.85277	0.87437
z	-5.46321	5.18439	-0.27882
μ [Debye]			2.46224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55466962	Eh
Dispersion correction	-0.01344423	Eh
Final Single Point Energy	-1010.45961198	Eh
Nuclear Repulsion	1085.7716903	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF47_orca
B	-0.220796	-1.478464	0.541204
F	-0.467335	-1.985820	1.797968
F	0.824250	-2.143184	-0.096139
F	-1.373291	-1.542033	-0.255235
O	0.197323	-0.036334	0.703111
H	-0.579221	0.609602	0.935454
H	0.750905	0.377920	-0.075126
H	-2.728981	2.602835	-2.034836
H	0.321073	3.691455	0.080193
H	3.016320	-1.290622	1.999284
O	1.456835	1.025914	-1.171544
H	1.261789	1.989435	-1.089313
O	-1.753501	1.488373	1.143372
H	-2.436444	0.879707	1.496288
H	2.432181	0.874001	-1.033628
H	-2.052523	1.771004	0.258953
O	0.420844	3.480653	-0.850864
H	-0.474890	3.252676	-1.157626
O	-2.002128	2.250017	-1.518500
H	-1.631004	1.476536	-2.022894
O	3.317865	-1.572911	1.132975
H	2.536023	-1.961370	0.717671
O	-3.332408	-0.613909	1.968518
H	-3.271700	-1.142755	1.166989
H	-2.737901	-1.064083	2.576040
O	-0.822108	0.209714	-2.699224
H	0.102792	0.369335	-2.451127
H	-1.067341	-0.589305	-2.220348
O	3.926277	0.466874	-0.532736
H	4.517586	0.116773	-1.201099
H	3.793438	-0.258779	0.118203

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	O5	1.510224
B1	F3	1.392903
B1	F4	1.402355
B1	F2	1.377551
O5	H7	1.041015
O5	H6	1.036454
H8	O19	0.958853
H9	O17	0.959822
H10	O21	0.959744
O11	H15	0.996694
O11	H12	0.986498
O13	H16	0.975444
O13	H14	0.980528
O17	H18	0.973866
O19	H20	0.995198
O21	H22	0.966775
O23	H24	0.962191
O23	H25	0.961862
O26	H28	0.963272
O26	H27	0.970809
O29	H31	0.983839
O29	H30	0.958606

Total SCF energy

	Value	Units
Total Energy	-1010.55466289	Eh
Nuclear Repulsion	1085.62646789	Eh
Electronic Energy	-2096.18113078	Eh
One Electron Energy	-3563.71889163	Eh
Two Electron Energy	1467.53776085	Eh
Potential Energy	-2014.99038579	Eh
Kinetic Energy	1004.43572290	Eh
Virial Ratio	2.00609192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62002	-2.92645	-0.30643
y	17.73078	-16.85429	0.87649
z	-5.47983	5.20103	-0.27880
μ [Debye]			2.46419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55466289	Eh
Dispersion correction	-0.01343977	Eh
Final Single Point Energy	-1010.45961856	Eh
Nuclear Repulsion	1085.62646789	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF47_orca
B	-0.221790	-1.478390	0.543333
F	-0.468009	-1.985761	1.800151
F	0.823203	-2.143102	-0.094301
F	-1.374260	-1.542014	-0.252955
O	0.196435	-0.036181	0.705133
H	-0.580288	0.609674	0.937111
H	0.750383	0.378218	-0.072761
H	-2.728117	2.601444	-2.034819
H	0.321349	3.694182	0.077349
H	3.022356	-1.295998	1.995027
O	1.456483	1.025964	-1.169086
H	1.260834	1.989552	-1.088708
O	-1.754254	1.488413	1.143575
H	-2.437684	0.879969	1.496002
H	2.432027	0.875226	-1.031353
H	-2.052480	1.771261	0.258956
O	0.420978	3.481315	-0.853263
H	-0.474958	3.253036	-1.159421
O	-2.000907	2.249452	-1.518318
H	-1.629259	1.476033	-2.022530
O	3.320238	-1.575537	1.126622
H	2.536577	-1.962335	0.713357
O	-3.336395	-0.613371	1.966284
H	-3.271826	-1.142400	1.165335
H	-2.744449	-1.063047	2.576620
O	-0.820696	0.208369	-2.697542
H	0.104024	0.368215	-2.448696
H	-1.066290	-0.590653	-2.218906
O	3.926932	0.468925	-0.532330
H	4.519042	0.120945	-1.201076
H	3.794744	-0.258157	0.117272

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	O5	1.510317
B1	F3	1.392993
B1	F4	1.402252
B1	F2	1.377549
O5	H7	1.041011
O5	H6	1.036456
H8	O19	0.958909
H9	O17	0.959832
H10	O21	0.959689
O11	H15	0.996684
O11	H12	0.986530
O13	H16	0.975445
O13	H14	0.980554
O17	H18	0.973933
O19	H20	0.995253
O21	H22	0.966708
O23	H24	0.962060
O23	H25	0.961831
O26	H28	0.963247
O26	H27	0.970867
O29	H31	0.983923
O29	H30	0.958596

Total SCF energy

	Value	Units
Total Energy	-1010.55467277	Eh
Nuclear Repulsion	1085.56662188	Eh
Electronic Energy	-2096.12129465	Eh
One Electron Energy	-3563.60226690	Eh
Two Electron Energy	1467.48097225	Eh
Potential Energy	-2014.99087641	Eh
Kinetic Energy	1004.43620364	Eh
Virial Ratio	2.00609145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.63047	-2.93472	-0.30425
y	17.73202	-16.85338	0.87864
z	-5.49571	5.21814	-0.27758
μ [Debye]			2.46650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55467277	Eh
Dispersion correction	-0.01343773	Eh
Final Single Point Energy	-1010.45962087	Eh
Nuclear Repulsion	1085.56662188	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF47_orca
B	-0.221790	-1.478390	0.543333
F	-0.468009	-1.985761	1.800151
F	0.823203	-2.143102	-0.094301
F	-1.374260	-1.542014	-0.252955
O	0.196435	-0.036181	0.705133
H	-0.580288	0.609674	0.937111
H	0.750383	0.378218	-0.072761
H	-2.728117	2.601444	-2.034819
H	0.321349	3.694182	0.077349
H	3.022356	-1.295998	1.995027
O	1.456483	1.025964	-1.169086
H	1.260834	1.989552	-1.088708
O	-1.754254	1.488413	1.143575
H	-2.437684	0.879969	1.496002
H	2.432027	0.875226	-1.031353
H	-2.052480	1.771261	0.258956
O	0.420978	3.481315	-0.853263
H	-0.474958	3.253036	-1.159421
O	-2.000907	2.249452	-1.518318
H	-1.629259	1.476033	-2.022530
O	3.320238	-1.575537	1.126622
H	2.536577	-1.962335	0.713357
O	-3.336395	-0.613371	1.966284
H	-3.271826	-1.142400	1.165335
H	-2.744449	-1.063047	2.576620
O	-0.820696	0.208369	-2.697542
H	0.104024	0.368215	-2.448696
H	-1.066290	-0.590653	-2.218906
O	3.926932	0.468925	-0.532330
H	4.519042	0.120945	-1.201076
H	3.794744	-0.258157	0.117272

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	O5	1.510317
B1	F3	1.392993
B1	F4	1.402252
B1	F2	1.377549
O5	H7	1.041011
O5	H6	1.036456
H8	O19	0.958909
H9	O17	0.959832
H10	O21	0.959689
O11	H15	0.996684
O11	H12	0.986530
O13	H16	0.975445
O13	H14	0.980554
O17	H18	0.973933
O19	H20	0.995253
O21	H22	0.966708
O23	H24	0.962060
O23	H25	0.961831
O26	H28	0.963247
O26	H27	0.970867
O29	H31	0.983923
O29	H30	0.958596

Total SCF energy

	Value	Units
Total Energy	-1010.55467048	Eh
Nuclear Repulsion	1085.56662188	Eh
Electronic Energy	-2096.12129236	Eh
One Electron Energy	-3563.60202229	Eh
Two Electron Energy	1467.48072993	Eh
Potential Energy	-2014.99072185	Eh
Kinetic Energy	1004.43605137	Eh
Virial Ratio	2.00609160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.63047	-2.93472	-0.30425
y	17.73202	-16.85339	0.87863
z	-5.49571	5.21813	-0.27759
μ [Debye]			2.46649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55467048	Eh
Dispersion correction	-0.01343773	Eh
Final Single Point Energy	-1010.45961858	Eh
Nuclear Repulsion	1085.56662188	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498092
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