/9H2O/9Agua-BF3/gas CONF29

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.015539	-1.786859	-0.595050
F	-2.362030	-1.689992	-0.855955
F	-0.752945	-1.294712	0.706155
F	-0.500399	-3.046105	-0.739981
O	-0.293460	-0.906409	-1.614504
H	0.697662	-1.121142	-1.733729
H	-0.438744	0.095048	-1.583871
H	4.152892	0.318651	0.083868
H	1.622284	2.678590	0.447000
H	0.809182	-0.632582	1.988900
O	-0.528520	1.639614	-1.529110
H	-1.059131	1.944727	-0.710200
O	2.163971	-1.473779	-1.791544
H	2.228940	-2.391498	-1.513680
H	-0.947429	2.032494	-2.299738
H	2.640150	-0.933890	-1.119983
O	2.005205	2.440925	-0.416023
H	1.233401	2.271246	-0.980354
O	3.203344	0.181295	0.050344
H	2.794510	1.069109	-0.175630
O	1.496693	-0.041147	2.312771
H	2.205072	-0.091662	1.648882
O	-3.145864	0.232079	1.485763
H	-2.425963	-0.406675	1.530181
H	-3.700237	-0.109837	0.778817
O	0.653161	2.456960	2.051203
H	0.930676	1.522875	2.240473
H	0.812397	2.963758	2.849984
O	-1.724769	2.382645	0.570777
H	-1.007464	2.504021	1.217812
H	-2.306140	1.677761	0.929543

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	F3	1.415733
B1	F4	1.368238
B1	F2	1.374952
B1	O5	1.528358
O5	H7	1.012404
O5	H6	1.021101
H8	O19	0.960017
H9	O17	0.973613
H10	O21	0.962995
O11	H15	0.961097
O11	H12	1.022377
O13	H16	0.984490
O13	H14	0.961061
O17	H18	0.971052
O19	H20	1.003206
O21	H22	0.972163
O23	H24	0.963451
O23	H25	0.961254
O26	H27	0.992649
O26	H28	0.959297
O29	H31	0.981614
O29	H30	0.973608

Total SCF energy

	Value	Units
Total Energy	-1010.56060996	Eh
Nuclear Repulsion	1087.84162245	Eh
Electronic Energy	-2098.40223240	Eh
One Electron Energy	-3568.23821805	Eh
Two Electron Energy	1469.83598564	Eh
Potential Energy	-2014.98995746	Eh
Kinetic Energy	1004.42934750	Eh
Virial Ratio	2.00610422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.49793	-10.90693	1.59099
y	20.17883	-18.95797	1.22086
z	4.77195	-4.60687	0.16508
μ [Debye]			5.11465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56060996	Eh
Dispersion correction	-0.01319752	Eh
Final Single Point Energy	-1010.46399061	Eh
Nuclear Repulsion	1087.84162245	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.016193	-1.784706	-0.594599
F	-2.362596	-1.690583	-0.853393
F	-0.751005	-1.286153	0.704842
F	-0.499522	-3.044732	-0.732789
O	-0.292729	-0.906825	-1.613195
H	0.699099	-1.122804	-1.732726
H	-0.439014	0.094830	-1.585524
H	4.152062	0.320267	0.086656
H	1.622999	2.678201	0.446287
H	0.803490	-0.631064	1.978680
O	-0.529324	1.639314	-1.529339
H	-1.059068	1.941020	-0.707467
O	2.165523	-1.475316	-1.790475
H	2.232658	-2.392101	-1.510265
H	-0.950681	2.032761	-2.297585
H	2.643193	-0.931642	-1.122777
O	2.006139	2.441081	-0.416615
H	1.234563	2.271759	-0.981103
O	3.202905	0.182580	0.049582
H	2.793790	1.071315	-0.175559
O	1.491851	-0.043475	2.308329
H	2.201826	-0.092963	1.646487
O	-3.146008	0.232715	1.485160
H	-2.426330	-0.406572	1.526969
H	-3.701743	-0.108784	0.779698
O	0.654568	2.454660	2.052324
H	0.932560	1.520555	2.240702
H	0.814878	2.961077	2.850639
O	-1.723952	2.381523	0.571181
H	-1.006629	2.501515	1.218344
H	-2.306394	1.678060	0.930654

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	F3	1.416837
B1	F4	1.368836
B1	F2	1.374276
B1	O5	1.526962
O5	H7	1.012659
O5	H6	1.022085
H8	O19	0.959808
H9	O17	0.973459
H10	O21	0.963208
O11	H15	0.960492
O11	H12	1.023293
O13	H16	0.984668
O13	H14	0.960999
O17	H18	0.970900
O19	H20	1.003949
O21	H22	0.971879
O23	H24	0.963521
O23	H25	0.960802
O26	H27	0.992632
O26	H28	0.958887
O29	H31	0.981489
O29	H30	0.973535

Total SCF energy

	Value	Units
Total Energy	-1010.56075890	Eh
Nuclear Repulsion	1088.23499171	Eh
Electronic Energy	-2098.79575061	Eh
One Electron Energy	-3569.02352802	Eh
Two Electron Energy	1470.22777741	Eh
Potential Energy	-2014.99027385	Eh
Kinetic Energy	1004.42951495	Eh
Virial Ratio	2.00610421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.49427	-10.90794	1.58633
y	20.15736	-18.93530	1.22206
z	4.75120	-4.59496	0.15624
μ [Debye]			5.10533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5607589	Eh
Dispersion correction	-0.01320838	Eh
Final Single Point Energy	-1010.46403403	Eh
Nuclear Repulsion	1088.23499171	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.015546	-1.780453	-0.593150
F	-2.360972	-1.691054	-0.852350
F	-0.751813	-1.273880	0.705971
F	-0.497000	-3.041705	-0.721199
O	-0.289954	-0.907573	-1.610474
H	0.702812	-1.125658	-1.729774
H	-0.438019	0.094288	-1.586089
H	4.151607	0.325590	0.090244
H	1.624617	2.678000	0.444699
H	0.792461	-0.627437	1.961296
O	-0.532024	1.637436	-1.529065
H	-1.057853	1.940758	-0.703495
O	2.168244	-1.477044	-1.786972
H	2.237719	-2.393252	-1.505728
H	-0.955750	2.032020	-2.294817
H	2.645319	-0.930360	-1.121064
O	2.007683	2.441648	-0.418294
H	1.236189	2.272973	-0.982862
O	3.203085	0.186513	0.047204
H	2.792571	1.075813	-0.178278
O	1.483815	-0.047321	2.299219
H	2.195292	-0.096743	1.639461
O	-3.147272	0.233784	1.485722
H	-2.426769	-0.405245	1.521439
H	-3.705673	-0.106153	0.782061
O	0.658785	2.451118	2.052993
H	0.930894	1.514262	2.238320
H	0.820128	2.954099	2.852872
O	-1.721447	2.378243	0.572541
H	-1.004688	2.496696	1.220624
H	-2.305506	1.676160	0.932070

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	F3	1.419115
B1	F4	1.369687
B1	F2	1.373080
B1	O5	1.524254
O5	H7	1.013037
O5	H6	1.023415
H8	O19	0.959630
H9	O17	0.973324
H10	O21	0.963689
O11	H15	0.960009
O11	H12	1.024727
O13	H16	0.984834
O13	H14	0.960917
O17	H18	0.970768
O19	H20	1.005096
O21	H22	0.971557
O23	H24	0.963721
O23	H25	0.960473
O26	H27	0.993020
O26	H28	0.958555
O29	H31	0.981482
O29	H30	0.973543

Total SCF energy

	Value	Units
Total Energy	-1010.56098944	Eh
Nuclear Repulsion	1088.98144395	Eh
Electronic Energy	-2099.54243339	Eh
One Electron Energy	-3570.51030158	Eh
Two Electron Energy	1470.96786820	Eh
Potential Energy	-2014.99173249	Eh
Kinetic Energy	1004.43074305	Eh
Virial Ratio	2.00610320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.47957	-10.90225	1.57732
y	20.12146	-18.89677	1.22468
z	4.71508	-4.57309	0.14198
μ [Debye]			5.08864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56098944	Eh
Dispersion correction	-0.0132306	Eh
Final Single Point Energy	-1010.46407087	Eh
Nuclear Repulsion	1088.98144395	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.012685	-1.774611	-0.591276
F	-2.356685	-1.689735	-0.854947
F	-0.756764	-1.261700	0.709883
F	-0.492160	-3.036505	-0.709071
O	-0.284265	-0.907165	-1.606668
H	0.709089	-1.127432	-1.724479
H	-0.434131	0.095043	-1.585232
H	4.150769	0.330988	0.094306
H	1.625460	2.676885	0.443833
H	0.777563	-0.625081	1.936060
O	-0.533904	1.635089	-1.527167
H	-1.059941	1.932320	-0.697959
O	2.170470	-1.479616	-1.781149
H	2.242900	-2.394347	-1.495901
H	-0.963088	2.029457	-2.290234
H	2.649478	-0.927997	-1.120200
O	2.008386	2.443052	-0.420107
H	1.237234	2.275051	-0.985218
O	3.202679	0.191333	0.042842
H	2.792233	1.082170	-0.180963
O	1.471667	-0.054548	2.285752
H	2.186814	-0.101536	1.629626
O	-3.148437	0.236449	1.487502
H	-2.428386	-0.403853	1.515381
H	-3.713385	-0.100695	0.787409
O	0.661044	2.445144	2.052946
H	0.937559	1.507962	2.233936
H	0.825490	2.946606	2.853249
O	-1.717533	2.374605	0.573748
H	-1.001905	2.493331	1.223222
H	-2.304597	1.674880	0.934007

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	F3	1.421826
B1	F4	1.370109
B1	F2	1.372247
B1	O5	1.521210
O5	H7	1.013578
O5	H6	1.024280
H8	O19	0.959701
H9	O17	0.973500
H10	O21	0.964144
O11	H15	0.960206
O11	H12	1.025986
O13	H16	0.985183
O13	H14	0.960909
O17	H18	0.970696
O19	H20	1.006054
O21	H22	0.971671
O23	H24	0.963970
O23	H25	0.960709
O26	H27	0.993744
O26	H28	0.958640
O29	H31	0.981858
O29	H30	0.973671

Total SCF energy

	Value	Units
Total Energy	-1010.56129553	Eh
Nuclear Repulsion	1090.11296541	Eh
Electronic Energy	-2100.67426094	Eh
One Electron Energy	-3572.77216326	Eh
Two Electron Energy	1472.09790232	Eh
Potential Energy	-2014.98949439	Eh
Kinetic Energy	1004.42819885	Eh
Virial Ratio	2.00610606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.46237	-10.88665	1.57572
y	20.07609	-18.84615	1.22994
z	4.68091	-4.54974	0.13117
μ [Debye]			5.09175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56129553	Eh
Dispersion correction	-0.01326403	Eh
Final Single Point Energy	-1010.46408318	Eh
Nuclear Repulsion	1090.11296541	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.012083	-1.774304	-0.591370
F	-2.355963	-1.688615	-0.857046
F	-0.759228	-1.262246	0.710836
F	-0.491209	-3.035686	-0.708972
O	-0.282346	-0.906424	-1.605116
H	0.710958	-1.127065	-1.722441
H	-0.432166	0.095963	-1.583189
H	4.151220	0.332410	0.093691
H	1.625080	2.677480	0.443598
H	0.776116	-0.624960	1.933794
O	-0.533935	1.634338	-1.526274
H	-1.059177	1.934164	-0.697474
O	2.170718	-1.479988	-1.779091
H	2.243057	-2.394236	-1.492173
H	-0.963826	2.027066	-2.290013
H	2.650947	-0.927482	-1.119626
O	2.007814	2.443654	-0.420536
H	1.236503	2.275822	-0.985564
O	3.203221	0.192241	0.041909
H	2.792315	1.082522	-0.182893
O	1.470827	-0.055055	2.282715
H	2.186066	-0.102981	1.626680
O	-3.149121	0.237349	1.488418
H	-2.429808	-0.403798	1.515106
H	-3.716375	-0.098855	0.789573
O	0.662536	2.445073	2.051304
H	0.933114	1.505579	2.230921
H	0.826751	2.943708	2.853592
O	-1.716619	2.373630	0.574548
H	-1.000425	2.492278	1.223526
H	-2.303989	1.673963	0.934701

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	F3	1.421928
B1	F4	1.369753
B1	F2	1.372567
B1	O5	1.520991
O5	H7	1.013759
O5	H6	1.024256
H8	O19	0.959704
H9	O17	0.973595
H10	O21	0.963930
O11	H15	0.960385
O11	H12	1.026004
O13	H16	0.985280
O13	H14	0.960939
O17	H18	0.970744
O19	H20	1.005972
O21	H22	0.971723
O23	H24	0.963947
O23	H25	0.960830
O26	H27	0.994044
O26	H28	0.958785
O29	H31	0.981961
O29	H30	0.973747

Total SCF energy

	Value	Units
Total Energy	-1010.56134100	Eh
Nuclear Repulsion	1090.30181611	Eh
Electronic Energy	-2100.86315712	Eh
One Electron Energy	-3573.15286921	Eh
Two Electron Energy	1472.28971209	Eh
Potential Energy	-2014.99082160	Eh
Kinetic Energy	1004.42948060	Eh
Virial Ratio	2.00610482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.45793	-10.88428	1.57365
y	20.07047	-18.84290	1.22757
z	4.68387	-4.54983	0.13404
μ [Debye]			5.08439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.561341	Eh
Dispersion correction	-0.01327027	Eh
Final Single Point Energy	-1010.46408862	Eh
Nuclear Repulsion	1090.30181611	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.011519	-1.774591	-0.591442
F	-2.355520	-1.685023	-0.860544
F	-0.763121	-1.267045	0.712752
F	-0.491279	-3.035009	-0.711848
O	-0.278693	-0.904327	-1.601528
H	0.714379	-1.126274	-1.718753
H	-0.427543	0.098626	-1.578389
H	4.153871	0.335583	0.090723
H	1.623366	2.677839	0.443911
H	0.774637	-0.627212	1.930342
O	-0.532879	1.633545	-1.524534
H	-1.057779	1.937812	-0.697278
O	2.172074	-1.479883	-1.775047
H	2.241960	-2.393837	-1.486450
H	-0.964031	2.021356	-2.290333
H	2.652184	-0.928166	-1.114893
O	2.006020	2.445559	-0.420901
H	1.234491	2.277371	-0.985681
O	3.206036	0.194235	0.039956
H	2.793827	1.083372	-0.184843
O	1.469861	-0.056954	2.276788
H	2.184861	-0.104925	1.620435
O	-3.151293	0.238713	1.491037
H	-2.433485	-0.404118	1.515095
H	-3.722225	-0.094166	0.793631
O	0.662021	2.443519	2.047957
H	0.932173	1.503474	2.226301
H	0.826549	2.940479	2.851388
O	-1.716278	2.372042	0.575849
H	-0.998590	2.491633	1.223201
H	-2.303088	1.671927	0.936237

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	F3	1.421347
B1	F4	1.368868
B1	F2	1.373600
B1	O5	1.521403
O5	H7	1.014202
O5	H6	1.024302
H8	O19	0.959660
H9	O17	0.973796
H10	O21	0.963616
O11	H15	0.960592
O11	H12	1.025890
O13	H16	0.985241
O13	H14	0.960981
O17	H18	0.970835
O19	H20	1.005493
O21	H22	0.971764
O23	H24	0.963877
O23	H25	0.960805
O26	H27	0.994220
O26	H28	0.958927
O29	H31	0.982032
O29	H30	0.973880

Total SCF energy

	Value	Units
Total Energy	-1010.56137701	Eh
Nuclear Repulsion	1090.51072329	Eh
Electronic Energy	-2101.07210030	Eh
One Electron Energy	-3573.57240037	Eh
Two Electron Energy	1472.50030007	Eh
Potential Energy	-2014.99310739	Eh
Kinetic Energy	1004.43173038	Eh
Virial Ratio	2.00610260

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.46014	-10.88490	1.57525
y	20.06974	-18.84440	1.22534
z	4.69398	-4.55233	0.14165
μ [Debye]			5.08545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56137701	Eh
Dispersion correction	-0.01327858	Eh
Final Single Point Energy	-1010.46408437	Eh
Nuclear Repulsion	1090.51072329	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.011607	-1.773537	-0.590819
F	-2.355374	-1.683106	-0.861107
F	-0.764478	-1.267103	0.714125
F	-0.492066	-3.034312	-0.711246
O	-0.277039	-0.903124	-1.599364
H	0.716121	-1.125831	-1.716582
H	-0.425941	0.100145	-1.577266
H	4.155082	0.337356	0.090144
H	1.623173	2.678095	0.443382
H	0.773159	-0.628100	1.925459
O	-0.532034	1.633886	-1.523667
H	-1.059204	1.933123	-0.695749
O	2.173219	-1.481172	-1.773028
H	2.243374	-2.394287	-1.481684
H	-0.965266	2.019988	-2.289084
H	2.654774	-0.927044	-1.115606
O	2.006246	2.446674	-0.421465
H	1.234905	2.278445	-0.986477
O	3.207288	0.195653	0.039015
H	2.794795	1.084515	-0.186044
O	1.468538	-0.058367	2.273141
H	2.184353	-0.105800	1.617744
O	-3.152135	0.239756	1.491810
H	-2.435691	-0.404688	1.514243
H	-3.725160	-0.091354	0.795380
O	0.662799	2.442406	2.046500
H	0.929654	1.501092	2.223663
H	0.826932	2.937405	2.851162
O	-1.715783	2.371908	0.576269
H	-0.997893	2.490259	1.223696
H	-2.303745	1.672677	0.936602

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	F3	1.421417
B1	F4	1.368934
B1	F2	1.373660
B1	O5	1.521306
O5	H7	1.014499
O5	H6	1.024551
H8	O19	0.959691
H9	O17	0.973787
H10	O21	0.963862
O11	H15	0.960535
O11	H12	1.026109
O13	H16	0.985473
O13	H14	0.961032
O17	H18	0.970828
O19	H20	1.005424
O21	H22	0.971692
O23	H24	0.963900
O23	H25	0.960732
O26	H27	0.994319
O26	H28	0.958877
O29	H31	0.982071
O29	H30	0.973927

Total SCF energy

	Value	Units
Total Energy	-1010.56141313	Eh
Nuclear Repulsion	1090.64979008	Eh
Electronic Energy	-2101.21120322	Eh
One Electron Energy	-3573.85036058	Eh
Two Electron Energy	1472.63915736	Eh
Potential Energy	-2014.99242402	Eh
Kinetic Energy	1004.43101089	Eh
Virial Ratio	2.00610336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.45856	-10.88877	1.56979
y	20.05777	-18.83579	1.22198
z	4.68911	-4.54687	0.14224
μ [Debye]			5.06941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56141313	Eh
Dispersion correction	-0.01328438	Eh
Final Single Point Energy	-1010.46408428	Eh
Nuclear Repulsion	1090.64979008	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.012291	-1.772585	-0.589661
F	-2.355603	-1.681476	-0.860433
F	-0.765055	-1.266382	0.715596
F	-0.493836	-3.034247	-0.709695
O	-0.276233	-0.902617	-1.597039
H	0.716927	-1.125974	-1.714499
H	-0.425499	0.100796	-1.576189
H	4.156196	0.338947	0.090104
H	1.623610	2.678039	0.442951
H	0.772018	-0.629546	1.919924
O	-0.532429	1.633893	-1.523651
H	-1.058946	1.934203	-0.695411
O	2.174310	-1.482438	-1.771578
H	2.245263	-2.394873	-1.478312
H	-0.965630	2.019302	-2.289218
H	2.657203	-0.926096	-1.116810
O	2.006809	2.447548	-0.422058
H	1.235480	2.279647	-0.987118
O	3.208433	0.197155	0.038035
H	2.795987	1.086297	-0.186357
O	1.466898	-0.060295	2.270071
H	2.183963	-0.106400	1.616024
O	-3.153093	0.239940	1.491942
H	-2.437895	-0.405953	1.513200
H	-3.727583	-0.089969	0.796232
O	0.662010	2.440407	2.046310
H	0.931614	1.499811	2.222556
H	0.826534	2.935527	2.850685
O	-1.716009	2.371168	0.576406
H	-0.998205	2.489464	1.223958
H	-2.303943	1.672273	0.937186

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	F3	1.421641
B1	F4	1.369304
B1	F2	1.373356
B1	O5	1.520998
O5	H7	1.014669
O5	H6	1.024720
H8	O19	0.959724
H9	O17	0.973760
H10	O21	0.964110
O11	H15	0.960362
O11	H12	1.026347
O13	H16	0.985608
O13	H14	0.961029
O17	H18	0.970789
O19	H20	1.005503
O21	H22	0.971641
O23	H24	0.963918
O23	H25	0.960672
O26	H27	0.994218
O26	H28	0.958765
O29	H31	0.981979
O29	H30	0.973941

Total SCF energy

	Value	Units
Total Energy	-1010.56143340	Eh
Nuclear Repulsion	1090.73527597	Eh
Electronic Energy	-2101.29670937	Eh
One Electron Energy	-3574.02520233	Eh
Two Electron Energy	1472.72849295	Eh
Potential Energy	-2014.99167065	Eh
Kinetic Energy	1004.43023725	Eh
Virial Ratio	2.00610415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.46837	-10.89618	1.57219
y	20.05372	-18.82768	1.22603
z	4.67709	-4.53757	0.13952
μ [Debye]			5.08003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5614334	Eh
Dispersion correction	-0.01328652	Eh
Final Single Point Energy	-1010.46408561	Eh
Nuclear Repulsion	1090.73527597	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF29_orca
B	-1.012291	-1.772585	-0.589661
F	-2.355603	-1.681476	-0.860433
F	-0.765055	-1.266382	0.715596
F	-0.493836	-3.034247	-0.709695
O	-0.276233	-0.902617	-1.597039
H	0.716927	-1.125974	-1.714499
H	-0.425499	0.100796	-1.576189
H	4.156196	0.338947	0.090104
H	1.623610	2.678039	0.442951
H	0.772018	-0.629546	1.919924
O	-0.532429	1.633893	-1.523651
H	-1.058946	1.934203	-0.695411
O	2.174310	-1.482438	-1.771578
H	2.245263	-2.394873	-1.478312
H	-0.965630	2.019302	-2.289218
H	2.657203	-0.926096	-1.116810
O	2.006809	2.447548	-0.422058
H	1.235480	2.279647	-0.987118
O	3.208433	0.197155	0.038035
H	2.795987	1.086297	-0.186357
O	1.466898	-0.060295	2.270071
H	2.183963	-0.106400	1.616024
O	-3.153093	0.239940	1.491942
H	-2.437895	-0.405953	1.513200
H	-3.727583	-0.089969	0.796232
O	0.662010	2.440407	2.046310
H	0.931614	1.499811	2.222556
H	0.826534	2.935527	2.850685
O	-1.716009	2.371168	0.576406
H	-0.998205	2.489464	1.223958
H	-2.303943	1.672273	0.937186

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	F3	1.421641
B1	F4	1.369304
B1	F2	1.373356
B1	O5	1.520998
O5	H7	1.014669
O5	H6	1.024720
H8	O19	0.959724
H9	O17	0.973760
H10	O21	0.964110
O11	H15	0.960362
O11	H12	1.026347
O13	H16	0.985608
O13	H14	0.961029
O17	H18	0.970789
O19	H20	1.005503
O21	H22	0.971641
O23	H24	0.963918
O23	H25	0.960672
O26	H27	0.994218
O26	H28	0.958765
O29	H31	0.981979
O29	H30	0.973941

Total SCF energy

	Value	Units
Total Energy	-1010.56143695	Eh
Nuclear Repulsion	1090.73527597	Eh
Electronic Energy	-2101.29671293	Eh
One Electron Energy	-3574.02531427	Eh
Two Electron Energy	1472.72860135	Eh
Potential Energy	-2014.99189648	Eh
Kinetic Energy	1004.43045952	Eh
Virial Ratio	2.00610393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.46837	-10.89620	1.57216
y	20.05372	-18.82775	1.22597
z	4.67709	-4.53756	0.13953
μ [Debye]			5.07988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56143695	Eh
Dispersion correction	-0.01328652	Eh
Final Single Point Energy	-1010.46408916	Eh
Nuclear Repulsion	1090.73527597	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498072
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 )
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