/6H2O/6Agua-BF3/basicity/gas CONF37

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.278372	0.168632	-0.578726
F	-0.889621	-0.347377	-1.207391
F	0.072776	1.503100	-0.299682
F	0.568934	-0.563282	0.560164
O	1.410935	-0.021150	-1.523793
H	-2.264075	-0.022788	-0.488894
H	2.513412	-0.276497	-1.197701
H	3.613003	-3.481940	0.498768
H	-1.999866	3.123113	-0.119246
H	-1.262064	-0.550885	2.439754
O	3.610504	-0.623809	-0.857864
H	4.121234	0.067561	-0.421327
O	-2.984294	0.299047	0.119047
H	-3.001116	1.329659	0.065321
H	3.546391	-1.421978	-0.241736
H	-2.735448	0.000405	1.069503
O	-2.898934	2.801894	0.007931
H	-3.477898	3.313222	-0.564750
O	3.298542	-2.603079	0.728884
H	2.382945	-2.693482	1.007757
O	-2.211949	-0.396294	2.412934
H	-2.637178	-1.093771	2.919984
H	1.303807	0.328999	-2.414168

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.378746
B1	F4	1.384628
B1	O5	1.487235
B1	F2	1.423268
O5	H7	1.177707
O5	H23	0.962730
H6	O13	0.995934
H7	O11	1.199886
H8	O19	0.961372
H9	O17	0.963161
H10	O21	0.962756
O11	H15	1.010345
O11	H12	0.964055
O13	H16	1.026878
O13	H14	1.032149
O17	H18	0.961571
O19	H20	0.961385
O21	H22	0.961454

Total SCF energy

	Value	Units
Total Energy	-782.04556472	Eh
Nuclear Repulsion	665.47069817	Eh
Electronic Energy	-1447.51626290	Eh
One Electron Energy	-2396.51155723	Eh
Two Electron Energy	948.99529433	Eh
Potential Energy	-1559.38450009	Eh
Kinetic Energy	777.33893537	Eh
Virial Ratio	2.00605480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02043	0.21327	0.23370
y	-2.12573	1.67562	-0.45011
z	4.09326	-3.71889	0.37437
μ [Debye]			1.60227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04556472	Eh
Dispersion correction	-0.00763017	Eh
Final Single Point Energy	-781.98339046	Eh
Nuclear Repulsion	665.47069817	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.276292	0.164651	-0.579816
F	-0.889975	-0.351620	-1.209675
F	0.069936	1.498545	-0.297563
F	0.567619	-0.568640	0.557497
O	1.411107	-0.022349	-1.525042
H	-2.263097	-0.024275	-0.490244
H	2.513331	-0.275813	-1.198056
H	3.613225	-3.481353	0.498379
H	-2.000454	3.125709	-0.120470
H	-1.261394	-0.548369	2.442598
O	3.610406	-0.622277	-0.856655
H	4.118766	0.068957	-0.418040
O	-2.982194	0.299082	0.118061
H	-2.998665	1.329653	0.064210
H	3.546139	-1.421206	-0.241512
H	-2.732893	0.001278	1.068603
O	-2.898190	2.802036	0.008571
H	-3.479649	3.314206	-0.560796
O	3.298454	-2.602818	0.728724
H	2.382568	-2.693885	1.006259
O	-2.211159	-0.393673	2.413483
H	-2.637269	-1.090941	2.919980
H	1.305507	0.332407	-2.413734

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.378957
B1	F4	1.384221
B1	O5	1.488700
B1	F2	1.422476
O5	H7	1.177311
O5	H23	0.962692
H6	O13	0.995839
H7	O11	1.200069
H8	O19	0.961230
H9	O17	0.962988
H10	O21	0.962721
O11	H15	1.010356
O11	H12	0.963648
O13	H16	1.026824
O13	H14	1.032108
O17	H18	0.961557
O19	H20	0.961336
O21	H22	0.961401

Total SCF energy

	Value	Units
Total Energy	-782.04559525	Eh
Nuclear Repulsion	665.54440807	Eh
Electronic Energy	-1447.59000332	Eh
One Electron Energy	-2396.65651851	Eh
Two Electron Energy	949.06651519	Eh
Potential Energy	-1559.38632742	Eh
Kinetic Energy	777.34073217	Eh
Virial Ratio	2.00605251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03135	0.19649	0.22784
y	-2.08371	1.64747	-0.43624
z	4.10343	-3.72451	0.37892
μ [Debye]			1.57877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04559525	Eh
Dispersion correction	-0.00763168	Eh
Final Single Point Energy	-781.98342518	Eh
Nuclear Repulsion	665.54440807	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.269157	0.146565	-0.584838
F	-0.890571	-0.368915	-1.220523
F	0.060825	1.478989	-0.293967
F	0.561904	-0.591539	0.547630
O	1.411084	-0.030143	-1.531148
H	-2.259318	-0.030089	-0.496752
H	2.511588	-0.273944	-1.198207
H	3.614729	-3.479636	0.495122
H	-2.004031	3.137048	-0.123408
H	-1.258085	-0.536557	2.454674
O	3.610259	-0.614999	-0.849776
H	4.108998	0.077109	-0.402462
O	-2.973464	0.299174	0.113909
H	-2.988670	1.329569	0.059759
H	3.546143	-1.416588	-0.238213
H	-2.721880	0.004948	1.064739
O	-2.896777	2.802806	0.012146
H	-3.488850	3.318244	-0.543446
O	3.297526	-2.602661	0.727418
H	2.379764	-2.697060	0.997619
O	-2.207454	-0.381668	2.415795
H	-2.637447	-1.077575	2.920817
H	1.312968	0.346255	-2.412162

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.379624
B1	F4	1.383106
B1	O5	1.493561
B1	F2	1.419431
O5	H7	1.175329
O5	H23	0.963062
H6	O13	0.995653
H7	O11	1.201999
H8	O19	0.961075
H9	O17	0.962854
H10	O21	0.962706
O11	H15	1.010280
O11	H12	0.963247
O13	H16	1.026616
O13	H14	1.031929
O17	H18	0.961722
O19	H20	0.961357
O21	H22	0.961368

Total SCF energy

	Value	Units
Total Energy	-782.04563071	Eh
Nuclear Repulsion	665.77933915	Eh
Electronic Energy	-1447.82496986	Eh
One Electron Energy	-2397.12219910	Eh
Two Electron Energy	949.29722923	Eh
Potential Energy	-1559.38694328	Eh
Kinetic Energy	777.34131258	Eh
Virial Ratio	2.00605181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06814	0.13401	0.20215
y	-1.90052	1.52683	-0.37369
z	4.15949	-3.75732	0.40217
μ [Debye]			1.48701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04563071	Eh
Dispersion correction	-0.00763654	Eh
Final Single Point Energy	-781.98346264	Eh
Nuclear Repulsion	665.77933915	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.269770	0.144252	-0.586474
F	-0.890847	-0.369803	-1.221852
F	0.062389	1.476753	-0.295675
F	0.562227	-0.594495	0.545798
O	1.410930	-0.033143	-1.532958
H	-2.259610	-0.030580	-0.497445
H	2.510940	-0.274605	-1.198778
H	3.615746	-3.479567	0.494373
H	-2.005306	3.138535	-0.123803
H	-1.257307	-0.534645	2.455758
O	3.610492	-0.613311	-0.847372
H	4.106735	0.079311	-0.397668
O	-2.972941	0.299196	0.113825
H	-2.988090	1.329530	0.059210
H	3.546576	-1.415955	-0.237277
H	-2.720734	0.005625	1.064692
O	-2.897339	2.802842	0.012860
H	-3.491558	3.318473	-0.540141
O	3.297087	-2.603215	0.727372
H	2.378628	-2.698793	0.994847
O	-2.206605	-0.379754	2.415989
H	-2.637123	-1.075012	2.921525
H	1.314335	0.347695	-2.412079

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.379540
B1	F4	1.383227
B1	O5	1.493167
B1	F2	1.419503
O5	H7	1.174735
O5	H23	0.962924
H6	O13	0.995613
H7	O11	1.203006
H8	O19	0.961158
H9	O17	0.962855
H10	O21	0.962673
O11	H15	1.010217
O11	H12	0.963440
O13	H16	1.026616
O13	H14	1.031892
O17	H18	0.961656
O19	H20	0.961377
O21	H22	0.961403

Total SCF energy

	Value	Units
Total Energy	-782.04563415	Eh
Nuclear Repulsion	665.77531527	Eh
Electronic Energy	-1447.82094942	Eh
One Electron Energy	-2397.11571012	Eh
Two Electron Energy	949.29476070	Eh
Potential Energy	-1559.38723877	Eh
Kinetic Energy	777.34160463	Eh
Virial Ratio	2.00605143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06161	0.13427	0.19588
y	-1.87891	1.51507	-0.36383
z	4.17418	-3.76852	0.40567
μ [Debye]			1.47184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04563415	Eh
Dispersion correction	-0.00763614	Eh
Final Single Point Energy	-781.98346962	Eh
Nuclear Repulsion	665.77531527	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.274812	0.125808	-0.601774
F	-0.893895	-0.376331	-1.233791
F	0.078858	1.460168	-0.313974
F	0.563666	-0.616428	0.530150
O	1.410077	-0.062781	-1.548792
H	-2.261385	-0.031988	-0.503068
H	2.503707	-0.279619	-1.196748
H	3.624134	-3.481156	0.486133
H	-2.017870	3.151572	-0.128211
H	-1.249630	-0.518461	2.463453
O	3.612187	-0.598828	-0.825730
H	4.087480	0.099112	-0.359697
O	-2.968895	0.299105	0.113662
H	-2.984958	1.329055	0.058779
H	3.551246	-1.406629	-0.223488
H	-2.711012	0.008375	1.064035
O	-2.903606	2.803142	0.018082
H	-3.516408	3.320215	-0.512852
O	3.292619	-2.610681	0.724914
H	2.368267	-2.716893	0.968770
O	-2.198505	-0.363396	2.417834
H	-2.632553	-1.052444	2.929107
H	1.330061	0.358398	-2.411998

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.379037
B1	O5	1.490381
B1	F4	1.384053
B1	F2	1.420375
O5	H7	1.169179
O5	H23	0.963804
H6	O13	0.995263
H7	O11	1.211725
H8	O19	0.961585
H9	O17	0.962981
H10	O21	0.962544
O11	H12	0.964474
O11	H15	1.009431
O13	H16	1.026760
O13	H14	1.031536
O17	H18	0.961656
O19	H20	0.961859
O21	H22	0.961553

Total SCF energy

	Value	Units
Total Energy	-782.04562805	Eh
Nuclear Repulsion	665.64238420	Eh
Electronic Energy	-1447.68801225	Eh
One Electron Energy	-2396.85679232	Eh
Two Electron Energy	949.16878007	Eh
Potential Energy	-1559.38351648	Eh
Kinetic Energy	777.33788843	Eh
Virial Ratio	2.00605623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00595	0.13720	0.14314
y	-1.70458	1.42846	-0.27611
z	4.31690	-3.87344	0.44346
μ [Debye]			1.37677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04562805	Eh
Dispersion correction	-0.00763126	Eh
Final Single Point Energy	-781.98349219	Eh
Nuclear Repulsion	665.6423842	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.275129	0.127363	-0.602138
F	-0.893969	-0.375231	-1.232836
F	0.080826	1.462345	-0.315724
F	0.563770	-0.613370	0.530614
O	1.410313	-0.064120	-1.549911
H	-2.260434	-0.032139	-0.501445
H	2.503725	-0.279512	-1.197978
H	3.624830	-3.481562	0.486143
H	-2.019268	3.151803	-0.128807
H	-1.248591	-0.520385	2.461375
O	3.611592	-0.598131	-0.824030
H	4.085383	0.099255	-0.356618
O	-2.968838	0.299031	0.114269
H	-2.985753	1.328865	0.057943
H	3.550278	-1.406925	-0.223271
H	-2.711107	0.009647	1.065203
O	-2.904652	2.803118	0.017918
H	-3.517273	3.319895	-0.513139
O	3.292118	-2.611751	0.724872
H	2.367878	-2.719324	0.967332
O	-2.197351	-0.363972	2.417795
H	-2.631231	-1.052471	2.929829
H	1.331025	0.356877	-2.412580

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.379117
B1	O5	1.491168
B1	F4	1.383881
B1	F2	1.420271
O5	H7	1.168675
O5	H23	0.963184
H6	O13	0.995296
H7	O11	1.211909
H8	O19	0.961384
H9	O17	0.962816
H10	O21	0.962554
O11	H12	0.964002
O11	H15	1.009365
O13	H16	1.026861
O13	H14	1.031512
O17	H18	0.961449
O19	H20	0.961550
O21	H22	0.961489

Total SCF energy

	Value	Units
Total Energy	-782.04561582	Eh
Nuclear Repulsion	665.62817934	Eh
Electronic Energy	-1447.67379516	Eh
One Electron Energy	-2396.82257196	Eh
Two Electron Energy	949.14877679	Eh
Potential Energy	-1559.38739167	Eh
Kinetic Energy	777.34177585	Eh
Virial Ratio	2.00605119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00092	0.13915	0.14007
y	-1.72145	1.44119	-0.28026
z	4.31705	-3.87500	0.44206
μ [Debye]			1.37721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04561582	Eh
Dispersion correction	-0.00763095	Eh
Final Single Point Energy	-781.98350071	Eh
Nuclear Repulsion	665.62817934	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.275483	0.128026	-0.608280
F	-0.895820	-0.373244	-1.233659
F	0.092121	1.466190	-0.329008
F	0.562020	-0.606995	0.527631
O	1.410657	-0.078812	-1.559304
H	-2.256029	-0.030348	-0.498244
H	2.500233	-0.279667	-1.198570
H	3.632222	-3.484046	0.484175
H	-2.029016	3.158323	-0.136875
H	-1.240117	-0.523963	2.454746
O	3.608915	-0.590777	-0.809953
H	4.069760	0.105893	-0.331089
O	-2.966069	0.298989	0.116952
H	-2.987332	1.328415	0.060147
H	3.547255	-1.405000	-0.217569
H	-2.706758	0.010582	1.068203
O	-2.910368	2.803625	0.017447
H	-3.529781	3.318928	-0.506865
O	3.288000	-2.619325	0.723425
H	2.362109	-2.738263	0.951796
O	-2.188198	-0.360855	2.418481
H	-2.622447	-1.044345	2.936678
H	1.341574	0.355925	-2.415327

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.379238
B1	O5	1.495275
B1	F4	1.382987
B1	F2	1.419268
O5	H7	1.165181
O5	H23	0.962572
H6	O13	0.995533
H7	O11	1.215314
H8	O19	0.960974
H9	O17	0.962501
H10	O21	0.962693
O11	H12	0.962828
O11	H15	1.008801
O13	H16	1.027278
O13	H14	1.031211
O17	H18	0.961308
O19	H20	0.961027
O21	H22	0.961384

Total SCF energy

	Value	Units
Total Energy	-782.04557106	Eh
Nuclear Repulsion	665.54954139	Eh
Electronic Energy	-1447.59511245	Eh
One Electron Energy	-2396.64429989	Eh
Two Electron Energy	949.04918743	Eh
Potential Energy	-1559.39105488	Eh
Kinetic Energy	777.34548382	Eh
Virial Ratio	2.00604633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02063	0.13334	0.11272
y	-1.73770	1.46560	-0.27211
z	4.36741	-3.91455	0.45285
μ [Debye]			1.37309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04557106	Eh
Dispersion correction	-0.00762893	Eh
Final Single Point Energy	-781.98352018	Eh
Nuclear Repulsion	665.54954139	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.275292	0.126473	-0.611728
F	-0.897197	-0.372437	-1.236220
F	0.095590	1.465236	-0.335212
F	0.561020	-0.608041	0.524563
O	1.410124	-0.084477	-1.562926
H	-2.255319	-0.030341	-0.497584
H	2.497221	-0.280311	-1.196116
H	3.636930	-3.485636	0.483092
H	-2.033224	3.161716	-0.140846
H	-1.235055	-0.524365	2.453151
O	3.607889	-0.587540	-0.803381
H	4.063176	0.110449	-0.320352
O	-2.964468	0.299594	0.118608
H	-2.986789	1.328688	0.059673
H	3.546683	-1.401902	-0.211921
H	-2.703724	0.012967	1.070095
O	-2.913065	2.804584	0.017231
H	-3.536318	3.318531	-0.504043
O	3.285473	-2.623449	0.721932
H	2.358736	-2.748788	0.944491
O	-2.182819	-0.359085	2.419036
H	-2.617526	-1.040521	2.939634
H	1.345788	0.357892	-2.416189

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.378782
B1	O5	1.495701
B1	F4	1.382862
B1	F2	1.419025
O5	H7	1.163907
O5	H23	0.963269
H6	O13	0.995712
H7	O11	1.217462
H8	O19	0.961214
H9	O17	0.962628
H10	O21	0.962672
O11	H12	0.963220
O11	H15	1.008343
O13	H16	1.027361
O13	H14	1.031022
O17	H18	0.961412
O19	H20	0.961293
O21	H22	0.961430

Total SCF energy

	Value	Units
Total Energy	-782.04558921	Eh
Nuclear Repulsion	665.53470016	Eh
Electronic Energy	-1447.58028937	Eh
One Electron Energy	-2396.61506469	Eh
Two Electron Energy	949.03477532	Eh
Potential Energy	-1559.38969888	Eh
Kinetic Energy	777.34410967	Eh
Virial Ratio	2.00604813

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02355	0.12763	0.10408
y	-1.72569	1.46424	-0.26145
z	4.40181	-3.94072	0.46109
μ [Debye]			1.37302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04558921	Eh
Dispersion correction	-0.00762784	Eh
Final Single Point Energy	-781.98352626	Eh
Nuclear Repulsion	665.53470016	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.274211	0.130212	-0.610988
F	-0.897887	-0.368974	-1.236076
F	0.093254	1.468330	-0.336094
F	0.560286	-0.604267	0.525272
O	1.409351	-0.079588	-1.561171
H	-2.255839	-0.026341	-0.497933
H	2.495171	-0.279609	-1.193434
H	3.639627	-3.487710	0.483914
H	-2.033599	3.161414	-0.144048
H	-1.230959	-0.527383	2.450007
O	3.606033	-0.588453	-0.802394
H	4.062110	0.109420	-0.319224
O	-2.964390	0.300811	0.120776
H	-2.987514	1.329926	0.065083
H	3.544585	-1.402035	-0.210329
H	-2.702627	0.009861	1.070518
O	-2.914267	2.806169	0.014132
H	-3.535784	3.316619	-0.512380
O	3.284514	-2.626463	0.720906
H	2.359032	-2.755181	0.946056
O	-2.178761	-0.361774	2.418938
H	-2.612195	-1.043382	2.940351
H	1.344066	0.357619	-2.416858

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.377996
B1	O5	1.495128
B1	F4	1.382890
B1	F2	1.419061
O5	H7	1.163720
O5	H23	0.963126
H6	O13	0.995929
H7	O11	1.217502
H8	O19	0.961258
H9	O17	0.962702
H10	O21	0.962663
O11	H12	0.963580
O11	H15	1.008084
O13	H16	1.027220
O13	H14	1.030880
O17	H18	0.961279
O19	H20	0.961134
O21	H22	0.961419

Total SCF energy

	Value	Units
Total Energy	-782.04562464	Eh
Nuclear Repulsion	665.59298529	Eh
Electronic Energy	-1447.63860993	Eh
One Electron Energy	-2396.73060530	Eh
Two Electron Energy	949.09199537	Eh
Potential Energy	-1559.39115116	Eh
Kinetic Energy	777.34552653	Eh
Virial Ratio	2.00604634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00974	0.12276	0.11302
y	-1.76410	1.48619	-0.27791
z	4.39917	-3.94061	0.45855
μ [Debye]			1.39284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04562464	Eh
Dispersion correction	-0.00762795	Eh
Final Single Point Energy	-781.98352747	Eh
Nuclear Repulsion	665.59298529	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF37_orca
B	0.274211	0.130212	-0.610988
F	-0.897887	-0.368974	-1.236076
F	0.093254	1.468330	-0.336094
F	0.560286	-0.604267	0.525272
O	1.409351	-0.079588	-1.561171
H	-2.255839	-0.026341	-0.497933
H	2.495171	-0.279609	-1.193434
H	3.639627	-3.487710	0.483914
H	-2.033599	3.161414	-0.144048
H	-1.230959	-0.527383	2.450007
O	3.606033	-0.588453	-0.802394
H	4.062110	0.109420	-0.319224
O	-2.964390	0.300811	0.120776
H	-2.987514	1.329926	0.065083
H	3.544585	-1.402035	-0.210329
H	-2.702627	0.009861	1.070518
O	-2.914267	2.806169	0.014132
H	-3.535784	3.316619	-0.512380
O	3.284514	-2.626463	0.720906
H	2.359032	-2.755181	0.946056
O	-2.178761	-0.361774	2.418938
H	-2.612195	-1.043382	2.940351
H	1.344066	0.357619	-2.416858

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.377996
B1	O5	1.495128
B1	F4	1.382890
B1	F2	1.419061
O5	H7	1.163720
O5	H23	0.963126
H6	O13	0.995929
H7	O11	1.217502
H8	O19	0.961258
H9	O17	0.962702
H10	O21	0.962663
O11	H12	0.963580
O11	H15	1.008084
O13	H16	1.027220
O13	H14	1.030880
O17	H18	0.961279
O19	H20	0.961134
O21	H22	0.961419

Total SCF energy

	Value	Units
Total Energy	-782.04562843	Eh
Nuclear Repulsion	665.59298529	Eh
Electronic Energy	-1447.63861372	Eh
One Electron Energy	-2396.73094147	Eh
Two Electron Energy	949.09232775	Eh
Potential Energy	-1559.39141500	Eh
Kinetic Energy	777.34578658	Eh
Virial Ratio	2.00604601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00974	0.12277	0.11303
y	-1.76410	1.48627	-0.27783
z	4.39917	-3.94066	0.45850
μ [Debye]			1.39264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04562843	Eh
Dispersion correction	-0.00762795	Eh
Final Single Point Energy	-781.98353125	Eh
Nuclear Repulsion	665.59298529	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498418
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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