/9H2O/9Agua-BF3/gas CONF119

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.053811	-1.791924	-0.645989
F	0.503385	-2.831093	-1.331102
F	-1.198659	-2.134947	0.052362
F	0.917881	-1.278045	0.269053
O	-0.430806	-0.701351	-1.611645
H	-1.103078	0.064676	-1.299311
H	0.344037	-0.281096	-2.092651
H	-2.156393	1.951858	2.322038
H	2.609595	3.036160	-0.577010
H	1.221899	-0.597573	3.205392
O	1.600238	0.529459	-2.666793
H	1.843964	1.214770	-2.013077
O	-1.901296	1.149132	-0.927437
H	-1.518872	1.996018	-1.254753
H	2.355876	-0.055762	-2.757737
H	-1.953071	1.230366	0.046434
O	1.847486	2.480514	-0.753276
H	1.589638	2.057604	0.115514
O	-1.640870	1.329788	1.804994
H	-1.783747	0.421100	2.209054
O	0.847087	-1.472760	3.345333
H	1.115296	-1.974861	2.570146
O	-0.595684	3.366296	-1.758986
H	0.304606	3.209524	-1.421553
H	-0.515533	3.395488	-2.714746
O	-1.842619	-1.067780	2.752161
H	-0.952925	-1.277896	3.099443
H	-1.930147	-1.622156	1.968675
O	1.083347	1.203902	1.394660
H	1.041934	0.315865	1.004811
H	0.153342	1.410740	1.616582

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	1.384209
B1	O5	1.504648
B1	F4	1.430230
B1	F2	1.363715
O5	H6	1.065974
O5	H7	1.004173
H8	O19	0.959203
H9	O17	0.959491
H10	O21	0.962299
O11	H12	0.977956
O11	H15	0.960075
O13	H16	0.978624
O13	H14	0.985190
O17	H18	1.000067
O19	H20	1.004685
O21	H22	0.961747
O23	H25	0.959559
O23	H24	0.974146
O26	H27	0.977910
O26	H28	0.963766
O29	H31	0.978233
O29	H30	0.970725

Total SCF energy

	Value	Units
Total Energy	-1010.55508046	Eh
Nuclear Repulsion	1094.68174735	Eh
Electronic Energy	-2105.23682781	Eh
One Electron Energy	-3581.77031624	Eh
Two Electron Energy	1476.53348843	Eh
Potential Energy	-2014.99492161	Eh
Kinetic Energy	1004.43984115	Eh
Virial Ratio	2.00608821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.16040	0.38692	1.54732
y	21.67914	-19.19445	2.48470
z	5.04036	-5.13030	-0.08994
μ [Debye]			7.44361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55508046	Eh
Dispersion correction	-0.0135448	Eh
Final Single Point Energy	-1010.45922713	Eh
Nuclear Repulsion	1094.68174735	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.053049	-1.793333	-0.644648
F	0.503532	-2.832449	-1.329754
F	-1.198153	-2.135890	0.052977
F	0.918852	-1.279534	0.270626
O	-0.428826	-0.701338	-1.610869
H	-1.102327	0.064155	-1.299133
H	0.345822	-0.280700	-2.091661
H	-2.156053	1.952762	2.323274
H	2.610117	3.036843	-0.577375
H	1.220965	-0.597777	3.206428
O	1.600497	0.529442	-2.668962
H	1.844679	1.214343	-2.014643
O	-1.900424	1.147981	-0.925980
H	-1.518638	1.995319	-1.252769
H	2.354818	-0.057118	-2.757811
H	-1.952960	1.229238	0.047746
O	1.849007	2.480367	-0.754542
H	1.586687	2.060425	0.114418
O	-1.639883	1.331203	1.806162
H	-1.785278	0.420936	2.206876
O	0.845892	-1.472896	3.343688
H	1.113191	-1.972143	2.566395
O	-0.596394	3.366358	-1.757504
H	0.303901	3.209559	-1.420634
H	-0.516374	3.396653	-2.712892
O	-1.842769	-1.066982	2.750875
H	-0.952719	-1.276848	3.097335
H	-1.931217	-1.620823	1.967012
O	1.083233	1.203941	1.392129
H	1.041867	0.314577	1.005029
H	0.154107	1.409744	1.618792

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	1.383940
B1	O5	1.505737
B1	F4	1.430492
B1	F2	1.363420
O5	H6	1.066191
O5	H7	1.004080
H8	O19	0.959256
H9	O17	0.959345
H10	O21	0.961953
O11	H12	0.978186
O11	H15	0.959660
O13	H16	0.978522
O13	H14	0.985156
O17	H18	1.000127
O19	H20	1.005136
O21	H22	0.961707
O23	H25	0.959212
O23	H24	0.973960
O26	H27	0.977889
O26	H28	0.963849
O29	H31	0.978267
O29	H30	0.970838

Total SCF energy

	Value	Units
Total Energy	-1010.55508613	Eh
Nuclear Repulsion	1094.71234305	Eh
Electronic Energy	-2105.26742918	Eh
One Electron Energy	-3581.82594138	Eh
Two Electron Energy	1476.55851220	Eh
Potential Energy	-2014.99492763	Eh
Kinetic Energy	1004.43984149	Eh
Virial Ratio	2.00608821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14772	0.39117	1.53888
y	21.69182	-19.20749	2.48433
z	5.03422	-5.11938	-0.08516
μ [Debye]			7.43115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55508613	Eh
Dispersion correction	-0.0135474	Eh
Final Single Point Energy	-1010.45922441	Eh
Nuclear Repulsion	1094.71234305	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.050434	-1.797427	-0.640722
F	0.504270	-2.836422	-1.325991
F	-1.196203	-2.138444	0.055137
F	0.921984	-1.283967	0.275257
O	-0.423515	-0.701566	-1.607652
H	-1.099109	0.062514	-1.295579
H	0.350252	-0.279757	-2.088558
H	-2.155226	1.956434	2.326287
H	2.610789	3.038878	-0.581145
H	1.219174	-0.598248	3.209736
O	1.601062	0.529539	-2.673029
H	1.846406	1.214932	-2.018990
O	-1.898749	1.144291	-0.922525
H	-1.518674	1.992150	-1.249682
H	2.353286	-0.059347	-2.757607
H	-1.952452	1.227536	0.050759
O	1.850166	2.481384	-0.755802
H	1.591586	2.057403	0.112417
O	-1.640484	1.333950	1.808734
H	-1.783727	0.423087	2.210985
O	0.840897	-1.472784	3.337873
H	1.107344	-1.964577	2.555491
O	-0.599357	3.366655	-1.752400
H	0.301470	3.210214	-1.417939
H	-0.520474	3.400459	-2.707210
O	-1.844408	-1.065575	2.745271
H	-0.954168	-1.275828	3.091228
H	-1.934085	-1.617527	1.960075
O	1.080856	1.204424	1.387586
H	1.041583	0.313666	1.002962
H	0.152051	1.409961	1.615609

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	1.383220
B1	O5	1.508328
B1	F4	1.431173
B1	F2	1.362645
O5	H6	1.066600
O5	H7	1.003947
H8	O19	0.959326
H9	O17	0.959089
H10	O21	0.961419
O11	H12	0.978634
O11	H15	0.959052
O13	H16	0.978313
O13	H14	0.985065
O17	H18	1.000214
O19	H20	1.005980
O21	H22	0.961757
O23	H25	0.958659
O23	H24	0.973564
O26	H27	0.977967
O26	H28	0.963964
O29	H31	0.978222
O29	H30	0.971045

Total SCF energy

	Value	Units
Total Energy	-1010.55514575	Eh
Nuclear Repulsion	1094.88215123	Eh
Electronic Energy	-2105.43729698	Eh
One Electron Energy	-3582.15796929	Eh
Two Electron Energy	1476.72067231	Eh
Potential Energy	-2014.99529152	Eh
Kinetic Energy	1004.44014577	Eh
Virial Ratio	2.00608797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13176	0.40874	1.54051
y	21.72906	-19.24408	2.48498
z	5.00700	-5.08872	-0.08172
μ [Debye]			7.43448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55514575	Eh
Dispersion correction	-0.0135556	Eh
Final Single Point Energy	-1010.45921903	Eh
Nuclear Repulsion	1094.88215123	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.049260	-1.798614	-0.640436
F	0.505014	-2.837365	-1.326266
F	-1.194975	-2.139635	0.055321
F	0.923419	-1.285758	0.275682
O	-0.422699	-0.701980	-1.606259
H	-1.097941	0.061884	-1.293006
H	0.350484	-0.279884	-2.087992
H	-2.154414	1.957045	2.327251
H	2.611041	3.038747	-0.581374
H	1.218321	-0.597921	3.210420
O	1.601472	0.528727	-2.672670
H	1.847142	1.215680	-2.020710
O	-1.898471	1.143347	-0.921303
H	-1.518735	1.991029	-1.249315
H	2.354635	-0.059404	-2.757987
H	-1.951834	1.227683	0.052016
O	1.850933	2.480656	-0.756786
H	1.590214	2.058134	0.111577
O	-1.639515	1.334493	1.810026
H	-1.785404	0.423221	2.210237
O	0.839520	-1.472811	3.336320
H	1.105381	-1.962707	2.552450
O	-0.600133	3.366781	-1.750304
H	0.301155	3.210210	-1.416776
H	-0.522177	3.401787	-2.705422
O	-1.845235	-1.064295	2.744841
H	-0.954961	-1.275635	3.090309
H	-1.935940	-1.616388	1.959948
O	1.081240	1.204146	1.386681
H	1.041620	0.313858	1.001381
H	0.152218	1.410978	1.612719

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	1.383125
B1	O5	1.508269
B1	F4	1.431223
B1	F2	1.362566
O5	H6	1.066568
O5	H7	1.004014
H8	O19	0.959278
H9	O17	0.959166
H10	O21	0.961651
O11	H12	0.978422
O11	H15	0.959391
O13	H16	0.978422
O13	H14	0.985067
O17	H18	1.000277
O19	H20	1.005917
O21	H22	0.961838
O23	H25	0.958933
O23	H24	0.973692
O26	H27	0.978060
O26	H28	0.963894
O29	H31	0.978241
O29	H30	0.970896

Total SCF energy

	Value	Units
Total Energy	-1010.55516769	Eh
Nuclear Repulsion	1094.91969821	Eh
Electronic Energy	-2105.47486590	Eh
One Electron Energy	-3582.23501110	Eh
Two Electron Energy	1476.76014520	Eh
Potential Energy	-2014.99530030	Eh
Kinetic Energy	1004.44013262	Eh
Virial Ratio	2.00608800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.11800	0.41776	1.53576
y	21.74548	-19.25383	2.49165
z	5.00089	-5.08735	-0.08646
μ [Debye]			7.44289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55516769	Eh
Dispersion correction	-0.01355744	Eh
Final Single Point Energy	-1010.45922441	Eh
Nuclear Repulsion	1094.91969821	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.046469	-1.800967	-0.640426
F	0.507304	-2.839333	-1.327337
F	-1.192120	-2.142248	0.055388
F	0.926651	-1.289762	0.276031
O	-0.420635	-0.703728	-1.603718
H	-1.095818	0.059834	-1.290195
H	0.351792	-0.281596	-2.087025
H	-2.151729	1.959375	2.327937
H	2.611353	3.039274	-0.582922
H	1.214529	-0.597388	3.213021
O	1.602748	0.527536	-2.671614
H	1.848395	1.215753	-2.021756
O	-1.897306	1.141049	-0.918618
H	-1.518651	1.989253	-1.246565
H	2.357865	-0.058966	-2.759474
H	-1.951374	1.225961	0.054872
O	1.851690	2.480834	-0.760258
H	1.588813	2.059148	0.107975
O	-1.638126	1.335737	1.810934
H	-1.785657	0.425082	2.211463
O	0.836106	-1.473965	3.332819
H	1.100340	-1.957787	2.544448
O	-0.602197	3.366932	-1.745500
H	0.300563	3.210497	-1.414912
H	-0.527218	3.406032	-2.701340
O	-1.848119	-1.061306	2.744380
H	-0.957668	-1.274568	3.088935
H	-1.940146	-1.613630	1.960027
O	1.081991	1.204499	1.382806
H	1.041870	0.313604	0.999796
H	0.153348	1.410848	1.611398

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	1.383165
B1	O5	1.507271
B1	F4	1.431149
B1	F2	1.362613
O5	H6	1.066394
O5	H7	1.004203
H8	O19	0.959169
H9	O17	0.959370
H10	O21	0.962259
O11	H12	0.977906
O11	H15	0.960159
O13	H16	0.978681
O13	H14	0.985078
O17	H18	1.000376
O19	H20	1.005724
O21	H22	0.961994
O23	H25	0.959573
O23	H24	0.974031
O26	H27	0.978316
O26	H28	0.963712
O29	H31	0.978372
O29	H30	0.970567

Total SCF energy

	Value	Units
Total Energy	-1010.55521383	Eh
Nuclear Repulsion	1094.98634744	Eh
Electronic Energy	-2105.54156127	Eh
One Electron Energy	-3582.37211345	Eh
Two Electron Energy	1476.83055218	Eh
Potential Energy	-2014.99253165	Eh
Kinetic Energy	1004.43731782	Eh
Virial Ratio	2.00609087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.08894	0.44007	1.52901
y	21.77854	-19.27337	2.50517
z	5.00154	-5.08717	-0.08563
μ [Debye]			7.46314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55521383	Eh
Dispersion correction	-0.01356014	Eh
Final Single Point Energy	-1010.45922942	Eh
Nuclear Repulsion	1094.98634744	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.044626	-1.802801	-0.639515
F	0.509043	-2.840918	-1.327062
F	-1.190136	-2.144434	0.056637
F	0.928800	-1.292447	0.277169
O	-0.418359	-0.705267	-1.601744
H	-1.093841	0.058181	-1.288824
H	0.354022	-0.283559	-2.085522
H	-2.149814	1.961205	2.328809
H	2.611313	3.040142	-0.585136
H	1.212606	-0.597835	3.214499
O	1.603503	0.526595	-2.671811
H	1.848565	1.215862	-2.022650
O	-1.895677	1.139155	-0.916402
H	-1.517909	1.987809	-1.244205
H	2.359476	-0.058354	-2.760451
H	-1.949820	1.224347	0.057107
O	1.851466	2.481980	-0.762431
H	1.590980	2.058022	0.105460
O	-1.636480	1.337085	1.812080
H	-1.787193	0.425834	2.210540
O	0.832464	-1.474176	3.329200
H	1.095614	-1.953800	2.537892
O	-0.604147	3.367702	-1.741317
H	0.299723	3.210651	-1.414002
H	-0.532106	3.410159	-2.697093
O	-1.850777	-1.059642	2.744290
H	-0.960281	-1.274279	3.087999
H	-1.944078	-1.612032	1.960052
O	1.082579	1.205375	1.380513
H	1.043533	0.314172	0.998183
H	0.153686	1.411271	1.608298

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	1.383305
B1	O5	1.506699
B1	F4	1.431198
B1	F2	1.362702
O5	H6	1.066324
O5	H7	1.004217
H8	O19	0.959191
H9	O17	0.959347
H10	O21	0.962101
O11	H12	0.978036
O11	H15	0.959957
O13	H16	0.978728
O13	H14	0.985077
O17	H18	1.000414
O19	H20	1.005914
O21	H22	0.962006
O23	H25	0.959427
O23	H24	0.974054
O26	H27	0.978360
O26	H28	0.963779
O29	H31	0.978326
O29	H30	0.970538

Total SCF energy

	Value	Units
Total Energy	-1010.55524977	Eh
Nuclear Repulsion	1095.04549447	Eh
Electronic Energy	-2105.60074423	Eh
One Electron Energy	-3582.48991174	Eh
Two Electron Energy	1476.88916751	Eh
Potential Energy	-2014.99425425	Eh
Kinetic Energy	1004.43900448	Eh
Virial Ratio	2.00608922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07047	0.45573	1.52620
y	21.79935	-19.28853	2.51082
z	4.98963	-5.07982	-0.09020
μ [Debye]			7.47204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55524977	Eh
Dispersion correction	-0.01356266	Eh
Final Single Point Energy	-1010.45922814	Eh
Nuclear Repulsion	1095.04549447	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.042002	-1.805380	-0.637517
F	0.511221	-2.843453	-1.325802
F	-1.187098	-2.147172	0.059726
F	0.932197	-1.295698	0.279000
O	-0.414933	-0.707619	-1.598906
H	-1.090214	0.055906	-1.286105
H	0.357467	-0.286797	-2.083300
H	-2.146229	1.964455	2.328373
H	2.610962	3.041241	-0.588370
H	1.209060	-0.599134	3.215663
O	1.604368	0.524457	-2.672782
H	1.848670	1.216261	-2.025372
O	-1.893059	1.136480	-0.914245
H	-1.516457	1.985704	-1.241921
H	2.361393	-0.058017	-2.761738
H	-1.947429	1.222472	0.059118
O	1.851481	2.482949	-0.766268
H	1.590101	2.059904	0.101893
O	-1.634876	1.337988	1.812320
H	-1.784714	0.427989	2.214618
O	0.826489	-1.474608	3.323968
H	1.087934	-1.948837	2.528885
O	-0.607012	3.369296	-1.735126
H	0.298208	3.211536	-1.412170
H	-0.538836	3.416916	-2.690420
O	-1.855670	-1.058847	2.743340
H	-0.965191	-1.274375	3.086596
H	-1.949511	-1.610796	1.958681
O	1.083950	1.207001	1.377082
H	1.047169	0.314906	0.996439
H	0.154704	1.411271	1.604897

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	1.383551
B1	O5	1.506129
B1	F4	1.431378
B1	F2	1.362860
O5	H6	1.066217
O5	H7	1.004157
H8	O19	0.959298
H9	O17	0.959244
H10	O21	0.961533
O11	H12	0.978476
O11	H15	0.959310
O13	H16	0.978666
O13	H14	0.985080
O17	H18	1.000495
O19	H20	1.006178
O21	H22	0.961979
O23	H25	0.958907
O23	H24	0.973967
O26	H27	0.978381
O26	H28	0.963921
O29	H31	0.978327
O29	H30	0.970606

Total SCF energy

	Value	Units
Total Energy	-1010.55530406	Eh
Nuclear Repulsion	1095.13977813	Eh
Electronic Energy	-2105.69508218	Eh
One Electron Energy	-3582.67480393	Eh
Two Electron Energy	1476.97972175	Eh
Potential Energy	-2014.99654899	Eh
Kinetic Energy	1004.44124493	Eh
Virial Ratio	2.00608703

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04629	0.47863	1.52492
y	21.83317	-19.30868	2.52450
z	4.97245	-5.06424	-0.09179
μ [Debye]			7.50019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55530406	Eh
Dispersion correction	-0.01356644	Eh
Final Single Point Energy	-1010.4592213	Eh
Nuclear Repulsion	1095.13977813	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.041761	-1.805073	-0.637260
F	0.511322	-2.843554	-1.324974
F	-1.186868	-2.146568	0.059956
F	0.932330	-1.294695	0.279108
O	-0.415087	-0.707694	-1.599387
H	-1.090216	0.055948	-1.286398
H	0.357176	-0.286743	-2.083947
H	-2.145777	1.963601	2.327581
H	2.610536	3.041622	-0.589962
H	1.208586	-0.599574	3.215514
O	1.604102	0.524520	-2.672858
H	1.848544	1.215924	-2.025266
O	-1.892754	1.136669	-0.914963
H	-1.516403	1.986058	-1.242519
H	2.361082	-0.058422	-2.761600
H	-1.947295	1.222535	0.058401
O	1.850669	2.483374	-0.766578
H	1.591215	2.059548	0.101754
O	-1.634017	1.337196	1.811934
H	-1.785707	0.426986	2.212849
O	0.826730	-1.475343	3.324718
H	1.087448	-1.949808	2.529539
O	-0.607356	3.369766	-1.735321
H	0.297817	3.212964	-1.411933
H	-0.538813	3.418128	-2.690673
O	-1.856113	-1.059164	2.744381
H	-0.965325	-1.274017	3.087198
H	-1.950156	-1.611267	1.959942
O	1.084651	1.207331	1.377062
H	1.047886	0.314840	0.997409
H	0.155693	1.410909	1.606849

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	1.383474
B1	O5	1.506420
B1	F4	1.431457
B1	F2	1.362826
O5	H6	1.066260
O5	H7	1.004185
H8	O19	0.959257
H9	O17	0.959287
H10	O21	0.961619
O11	H12	0.978349
O11	H15	0.959539
O13	H16	0.978665
O13	H14	0.985086
O17	H18	1.000473
O19	H20	1.006094
O21	H22	0.961977
O23	H25	0.959028
O23	H24	0.973912
O26	H27	0.978360
O26	H28	0.963850
O29	H31	0.978371
O29	H30	0.970581

Total SCF energy

	Value	Units
Total Energy	-1010.55527662	Eh
Nuclear Repulsion	1095.10573401	Eh
Electronic Energy	-2105.66101063	Eh
One Electron Energy	-3582.60930577	Eh
Two Electron Energy	1476.94829514	Eh
Potential Energy	-2014.99624515	Eh
Kinetic Energy	1004.44096853	Eh
Virial Ratio	2.00608727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04423	0.47961	1.52384
y	21.82887	-19.30538	2.52348
z	4.96917	-5.06193	-0.09276
μ [Debye]			7.49665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55527662	Eh
Dispersion correction	-0.01356473	Eh
Final Single Point Energy	-1010.45921127	Eh
Nuclear Repulsion	1095.10573401	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.040627	-1.805531	-0.636451
F	0.512305	-2.844168	-1.323928
F	-1.185627	-2.146934	0.060786
F	0.933522	-1.294905	0.279913
O	-0.414185	-0.708357	-1.598994
H	-1.089636	0.055348	-1.286677
H	0.357871	-0.287342	-2.083931
H	-2.144032	1.963745	2.327108
H	2.610182	3.042328	-0.591364
H	1.208205	-0.600782	3.218296
O	1.604241	0.523816	-2.673269
H	1.848323	1.215716	-2.026310
O	-1.891715	1.136155	-0.915012
H	-1.515713	1.985983	-1.241902
H	2.361845	-0.058782	-2.761765
H	-1.946543	1.221454	0.058400
O	1.850725	2.483458	-0.768004
H	1.590948	2.059952	0.100450
O	-1.633026	1.336673	1.811616
H	-1.785710	0.426806	2.212691
O	0.824359	-1.476540	3.323468
H	1.085498	-1.948567	2.526917
O	-0.608324	3.371356	-1.733321
H	0.297509	3.213108	-1.412383
H	-0.542180	3.421756	-2.688947
O	-1.857977	-1.058731	2.745374
H	-0.967460	-1.275019	3.088012
H	-1.952896	-1.610404	1.960832
O	1.085801	1.207899	1.376646
H	1.049976	0.315451	0.997004
H	0.156481	1.411057	1.605297

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	1.383373
B1	O5	1.506594
B1	F4	1.431582
B1	F2	1.362764
O5	H6	1.066312
O5	H7	1.004235
H8	O19	0.959207
H9	O17	0.959329
H10	O21	0.961952
O11	H12	0.978191
O11	H15	0.959800
O13	H16	0.978679
O13	H14	0.985110
O17	H18	1.000527
O19	H20	1.005998
O21	H22	0.962027
O23	H25	0.959237
O23	H24	0.973949
O26	H27	0.978367
O26	H28	0.963773
O29	H31	0.978361
O29	H30	0.970502

Total SCF energy

	Value	Units
Total Energy	-1010.55527163	Eh
Nuclear Repulsion	1095.07689085	Eh
Electronic Energy	-2105.63216248	Eh
One Electron Energy	-3582.55577800	Eh
Two Electron Energy	1476.92361552	Eh
Potential Energy	-2014.99540349	Eh
Kinetic Energy	1004.44013187	Eh
Virial Ratio	2.00608811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03335	0.48857	1.52192
y	21.83506	-19.30876	2.52630
z	4.96037	-5.05461	-0.09424
μ [Debye]			7.50038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55527163	Eh
Dispersion correction	-0.01356342	Eh
Final Single Point Energy	-1010.45921335	Eh
Nuclear Repulsion	1095.07689085	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF119_orca
B	-0.040627	-1.805531	-0.636451
F	0.512305	-2.844168	-1.323928
F	-1.185627	-2.146934	0.060786
F	0.933522	-1.294905	0.279913
O	-0.414185	-0.708357	-1.598994
H	-1.089636	0.055348	-1.286677
H	0.357871	-0.287342	-2.083931
H	-2.144032	1.963745	2.327108
H	2.610182	3.042328	-0.591364
H	1.208205	-0.600782	3.218296
O	1.604241	0.523816	-2.673269
H	1.848323	1.215716	-2.026310
O	-1.891715	1.136155	-0.915012
H	-1.515713	1.985983	-1.241902
H	2.361845	-0.058782	-2.761765
H	-1.946543	1.221454	0.058400
O	1.850725	2.483458	-0.768004
H	1.590948	2.059952	0.100450
O	-1.633026	1.336673	1.811616
H	-1.785710	0.426806	2.212691
O	0.824359	-1.476540	3.323468
H	1.085498	-1.948567	2.526917
O	-0.608324	3.371356	-1.733321
H	0.297509	3.213108	-1.412383
H	-0.542180	3.421756	-2.688947
O	-1.857977	-1.058731	2.745374
H	-0.967460	-1.275019	3.088012
H	-1.952896	-1.610404	1.960832
O	1.085801	1.207899	1.376646
H	1.049976	0.315451	0.997004
H	0.156481	1.411057	1.605297

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	1.383373
B1	O5	1.506594
B1	F4	1.431582
B1	F2	1.362764
O5	H6	1.066312
O5	H7	1.004235
H8	O19	0.959207
H9	O17	0.959329
H10	O21	0.961952
O11	H12	0.978191
O11	H15	0.959800
O13	H16	0.978679
O13	H14	0.985110
O17	H18	1.000527
O19	H20	1.005998
O21	H22	0.962027
O23	H25	0.959237
O23	H24	0.973949
O26	H27	0.978367
O26	H28	0.963773
O29	H31	0.978361
O29	H30	0.970502

Total SCF energy

	Value	Units
Total Energy	-1010.55526772	Eh
Nuclear Repulsion	1095.07689085	Eh
Electronic Energy	-2105.63215857	Eh
One Electron Energy	-3582.55551758	Eh
Two Electron Energy	1476.92335901	Eh
Potential Energy	-2014.99514634	Eh
Kinetic Energy	1004.43987862	Eh
Virial Ratio	2.00608836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03335	0.48858	1.52193
y	21.83506	-19.30878	2.52628
z	4.96037	-5.05456	-0.09419
μ [Debye]			7.50034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55526772	Eh
Dispersion correction	-0.01356342	Eh
Final Single Point Energy	-1010.45920944	Eh
Nuclear Repulsion	1095.07689085	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF119_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498021
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 )
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