/7H2O/7H2O-BF3/gas CONF64

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.090985	1.530194	1.324982
H	1.655112	0.661221	1.473086
H	1.276581	1.871865	0.362591
H	1.638283	-1.316064	1.817148
O	-1.097264	2.239818	-2.106221
H	-1.198033	1.959163	-3.015617
O	-1.226646	0.548933	1.138091
H	0.123425	1.206850	1.308694
H	-1.688166	1.664545	-1.603483
H	-1.978552	0.896732	1.622140
O	2.303646	-0.644933	1.536169
H	2.527465	-0.857343	0.616685
O	0.337279	-2.378644	2.260129
H	-0.438215	-2.263107	1.693246
H	0.023517	-2.216669	3.152765
O	1.435711	2.167684	-1.084567
H	1.840966	1.372665	-1.458821
H	0.541230	2.237023	-1.489035
O	2.134693	-0.676730	-1.346222
H	2.420174	-1.300978	-2.014353
H	1.183832	-0.826037	-1.212188
B	-1.615833	-0.418118	0.109452
F	-2.031407	-1.626913	0.677787
F	-2.630676	0.111597	-0.696520
F	-0.479623	-0.675992	-0.692683

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.046560
O1	H3	1.037970
O1	H8	1.020289
H4	O11	0.985938
O5	H9	0.965841
O5	H6	0.957039
O7	H10	0.959495
O7	B22	1.464497
O11	H12	0.969878
O13	H15	0.959938
O13	H14	0.967521
O16	H17	0.967653
O16	H18	0.984123
O19	H20	0.957906
O19	H21	0.971800
B22	F23	1.398889
B22	F25	1.414529
B22	F24	1.400034

Total SCF energy

	Value	Units
Total Energy	-857.98069513	Eh
Nuclear Repulsion	822.78691810	Eh
Electronic Energy	-1680.76761323	Eh
One Electron Energy	-2829.00519374	Eh
Two Electron Energy	1148.23758051	Eh
Potential Energy	-1710.76309707	Eh
Kinetic Energy	852.78240194	Eh
Virial Ratio	2.00609569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87307	-14.52216	0.35091
y	5.20927	-5.49125	-0.28198
z	0.95236	-1.38513	-0.43276
μ [Debye]			1.58721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98069513	Eh
Dispersion correction	-0.01039277	Eh
Final Single Point Energy	-857.90061823	Eh
Nuclear Repulsion	822.7869181	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.088635	1.528788	1.323081
H	1.655134	0.661421	1.469621
H	1.274181	1.872757	0.361055
H	1.638282	-1.314745	1.813598
O	-1.098335	2.244205	-2.109081
H	-1.192235	1.957911	-3.019207
O	-1.226740	0.543604	1.145004
H	0.121613	1.204045	1.307414
H	-1.684409	1.665125	-1.605000
H	-1.979208	0.897525	1.623472
O	2.305628	-0.643944	1.537042
H	2.533626	-0.855664	0.618663
O	0.336472	-2.376435	2.254466
H	-0.440483	-2.271001	1.688538
H	0.021621	-2.209214	3.144911
O	1.435361	2.168218	-1.085033
H	1.839918	1.372711	-1.458980
H	0.541557	2.238740	-1.490997
O	2.133900	-0.679042	-1.340629
H	2.421733	-1.299058	-2.012710
H	1.182651	-0.824383	-1.216185
B	-1.617496	-0.420201	0.115890
F	-2.036491	-1.627762	0.682343
F	-2.626610	0.114609	-0.691230
F	-0.479852	-0.681471	-0.682815

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.046289
O1	H3	1.038381
O1	H8	1.020213
H4	O11	0.985803
O5	H9	0.965875
O5	H6	0.958703
O7	H10	0.959375
O7	B22	1.463108
O11	H12	0.969654
O13	H15	0.959159
O13	H14	0.966980
O16	H17	0.967644
O16	H18	0.984208
O19	H20	0.958624
O19	H21	0.970301
B22	F23	1.398081
B22	F25	1.414364
B22	F24	1.398490

Total SCF energy

	Value	Units
Total Energy	-857.98079017	Eh
Nuclear Repulsion	822.96471845	Eh
Electronic Energy	-1680.94550862	Eh
One Electron Energy	-2829.36423276	Eh
Two Electron Energy	1148.41872414	Eh
Potential Energy	-1710.77386390	Eh
Kinetic Energy	852.79307373	Eh
Virial Ratio	2.00608321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.88595	-14.52804	0.35791
y	5.22452	-5.50170	-0.27718
z	0.87960	-1.34156	-0.46195
μ [Debye]			1.64399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98079017	Eh
Dispersion correction	-0.01039432	Eh
Final Single Point Energy	-857.90067253	Eh
Nuclear Repulsion	822.96471845	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.082561	1.524663	1.319770
H	1.652182	0.660357	1.468488
H	1.270334	1.869855	0.357880
H	1.640371	-1.311174	1.805727
O	-1.095085	2.247074	-2.117619
H	-1.180080	1.953779	-3.028549
O	-1.228006	0.531385	1.164130
H	0.116180	1.197157	1.306806
H	-1.678865	1.667259	-1.611678
H	-1.981765	0.901595	1.628339
O	2.311955	-0.641633	1.536667
H	2.541733	-0.850149	0.618321
O	0.336596	-2.376150	2.240293
H	-0.438247	-2.283260	1.670364
H	0.015759	-2.185988	3.123432
O	1.435322	2.170529	-1.084991
H	1.837867	1.374141	-1.459041
H	0.543053	2.245285	-1.493666
O	2.131010	-0.671016	-1.344118
H	2.424821	-1.296961	-2.009149
H	1.187786	-0.837921	-1.202107
B	-1.622576	-0.423569	0.131436
F	-2.052270	-1.628742	0.691442
F	-2.619772	0.123638	-0.677444
F	-0.482521	-0.693486	-0.661578

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.045758
O1	H3	1.039061
O1	H8	1.020451
H4	O11	0.985750
O5	H9	0.965899
O5	H6	0.960749
O7	H10	0.959530
O7	B22	1.460849
O11	H12	0.969348
O13	H15	0.958662
O13	H14	0.966348
O16	H17	0.967569
O16	H18	0.984250
O19	H20	0.959374
O19	H21	0.968347
B22	F23	1.396669
B22	F25	1.414727
B22	F24	1.395751

Total SCF energy

	Value	Units
Total Energy	-857.98084658	Eh
Nuclear Repulsion	823.11304019	Eh
Electronic Energy	-1681.09388678	Eh
One Electron Energy	-2829.65016153	Eh
Two Electron Energy	1148.55627475	Eh
Potential Energy	-1710.78701272	Eh
Kinetic Energy	852.80616614	Eh
Virial Ratio	2.00606783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.93000	-14.55926	0.37074
y	5.24369	-5.51645	-0.27276
z	0.74152	-1.23810	-0.49659
μ [Debye]			1.72102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98084658	Eh
Dispersion correction	-0.01039776	Eh
Final Single Point Energy	-857.90070583	Eh
Nuclear Repulsion	823.11304019	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.080591	1.524110	1.319553
H	1.652809	0.661726	1.467811
H	1.265883	1.869945	0.357362
H	1.641937	-1.312383	1.802249
O	-1.091738	2.244156	-2.120555
H	-1.177494	1.952036	-3.030758
O	-1.228714	0.528199	1.171533
H	0.114613	1.194056	1.310110
H	-1.677219	1.665894	-1.614934
H	-1.982398	0.904364	1.631178
O	2.313584	-0.640912	1.537911
H	2.547750	-0.847430	0.620182
O	0.337517	-2.377998	2.236449
H	-0.434494	-2.285690	1.662305
H	0.013004	-2.176382	3.116378
O	1.435861	2.170131	-1.084452
H	1.837149	1.372554	-1.457569
H	0.544476	2.246545	-1.494546
O	2.132680	-0.673975	-1.340888
H	2.426171	-1.295547	-2.009583
H	1.186873	-0.834769	-1.206640
B	-1.625089	-0.423764	0.136069
F	-2.059671	-1.628340	0.693797
F	-2.620528	0.127108	-0.672801
F	-0.485259	-0.696998	-0.657035

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.045524
O1	H3	1.039109
O1	H8	1.020852
H4	O11	0.985828
O5	H9	0.965830
O5	H6	0.959770
O7	H10	0.959590
O7	B22	1.461346
O11	H12	0.969386
O13	H15	0.959288
O13	H14	0.966521
O16	H17	0.967666
O16	H18	0.984166
O19	H20	0.958980
O19	H21	0.968725
B22	F23	1.396755
B22	F25	1.415233
B22	F24	1.395933

Total SCF energy

	Value	Units
Total Energy	-857.98078876	Eh
Nuclear Repulsion	822.92999013	Eh
Electronic Energy	-1680.91077890	Eh
One Electron Energy	-2829.28006527	Eh
Two Electron Energy	1148.36928637	Eh
Potential Energy	-1710.78428007	Eh
Kinetic Energy	852.80349130	Eh
Virial Ratio	2.00607091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.95649	-14.58298	0.37350
y	5.26174	-5.51251	-0.25077
z	0.69039	-1.21334	-0.52295
μ [Debye]			1.75342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98078876	Eh
Dispersion correction	-0.01039525	Eh
Final Single Point Energy	-857.90073196	Eh
Nuclear Repulsion	822.92999013	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.078391	1.523946	1.320540
H	1.651507	0.663115	1.470887
H	1.264012	1.868299	0.358027
H	1.646733	-1.314720	1.800467
O	-1.088255	2.238128	-2.123840
H	-1.175068	1.948240	-3.033216
O	-1.229532	0.525638	1.180226
H	0.112209	1.192559	1.312840
H	-1.674806	1.660177	-1.619194
H	-1.982443	0.908928	1.635055
O	2.315935	-0.639949	1.538378
H	2.552593	-0.844697	0.620862
O	0.339891	-2.379344	2.232182
H	-0.428818	-2.291734	1.652284
H	0.009433	-2.165234	3.107484
O	1.435535	2.169377	-1.082812
H	1.839733	1.372625	-1.454842
H	0.545608	2.243643	-1.496163
O	2.133966	-0.673721	-1.340618
H	2.427196	-1.293079	-2.010784
H	1.186393	-0.832691	-1.208811
B	-1.629079	-0.422335	0.140338
F	-2.068990	-1.626554	0.695245
F	-2.624014	0.133734	-0.667415
F	-0.489912	-0.697764	-0.654042

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.045034
O1	H3	1.038973
O1	H8	1.021462
H4	O11	0.985818
O5	H9	0.965783
O5	H6	0.958403
O7	H10	0.959508
O7	B22	1.462757
O11	H12	0.969414
O13	H15	0.959791
O13	H14	0.966887
O16	H17	0.967779
O16	H18	0.984045
O19	H20	0.958494
O19	H21	0.969814
B22	F23	1.396992
B22	F25	1.415840
B22	F24	1.396987

Total SCF energy

	Value	Units
Total Energy	-857.98068491	Eh
Nuclear Repulsion	822.66308656	Eh
Electronic Energy	-1680.64377147	Eh
One Electron Energy	-2828.74403214	Eh
Two Electron Energy	1148.10026067	Eh
Potential Energy	-1710.77618469	Eh
Kinetic Energy	852.79549977	Eh
Virial Ratio	2.00608022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.00311	-14.61965	0.38346
y	5.25356	-5.49603	-0.24247
z	0.64631	-1.18957	-0.54326
μ [Debye]			1.79906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98068491	Eh
Dispersion correction	-0.01039183	Eh
Final Single Point Energy	-857.90074621	Eh
Nuclear Repulsion	822.66308656	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.076354	1.523274	1.323050
H	1.652714	0.665097	1.470338
H	1.258300	1.869412	0.360562
H	1.651002	-1.315874	1.799346
O	-1.083661	2.228020	-2.128444
H	-1.171495	1.939836	-3.037877
O	-1.230073	0.523927	1.189182
H	0.110382	1.188904	1.318457
H	-1.672724	1.651834	-1.624572
H	-1.981953	0.915543	1.638602
O	2.319191	-0.639642	1.538962
H	2.556272	-0.842474	0.621270
O	0.342866	-2.382377	2.227749
H	-0.421314	-2.298760	1.641559
H	0.005296	-2.155576	3.097161
O	1.435510	2.168014	-1.079890
H	1.843007	1.372447	-1.451018
H	0.546632	2.239802	-1.496149
O	2.134063	-0.670556	-1.342379
H	2.426645	-1.289036	-2.013470
H	1.186911	-0.831562	-1.207731
B	-1.633637	-0.419389	0.144735
F	-2.078661	-1.623327	0.695665
F	-2.627927	0.144264	-0.660664
F	-0.495603	-0.695295	-0.651448

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.044199
O1	H3	1.038893
O1	H8	1.022216
H4	O11	0.985681
O5	H9	0.965853
O5	H6	0.958036
O7	H10	0.959513
O7	B22	1.464096
O11	H12	0.969282
O13	H15	0.959828
O13	H14	0.966738
O16	H17	0.967841
O16	H18	0.984139
O19	H20	0.958376
O19	H21	0.970129
B22	F23	1.396795
B22	F25	1.416034
B22	F24	1.398208

Total SCF energy

	Value	Units
Total Energy	-857.98060183	Eh
Nuclear Repulsion	822.47150333	Eh
Electronic Energy	-1680.45210516	Eh
One Electron Energy	-2828.35534952	Eh
Two Electron Energy	1147.90324436	Eh
Potential Energy	-1710.77114384	Eh
Kinetic Energy	852.79054201	Eh
Virial Ratio	2.00608597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.05233	-14.66108	0.39125
y	5.22463	-5.46447	-0.23983
z	0.60265	-1.16392	-0.56127
μ [Debye]			1.84280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98060183	Eh
Dispersion correction	-0.01039052	Eh
Final Single Point Energy	-857.9007491	Eh
Nuclear Repulsion	822.47150333	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.075140	1.522957	1.324973
H	1.650276	0.665207	1.474542
H	1.259932	1.867213	0.362342
H	1.654074	-1.316981	1.797943
O	-1.081660	2.221183	-2.132051
H	-1.168066	1.931901	-3.041613
O	-1.230202	0.523729	1.194206
H	0.108561	1.189204	1.318773
H	-1.671795	1.645850	-1.628240
H	-1.981466	0.920489	1.640215
O	2.321463	-0.639578	1.538982
H	2.558925	-0.840621	0.621079
O	0.344705	-2.384520	2.225296
H	-0.416843	-2.303669	1.635781
H	0.002937	-2.151916	3.091244
O	1.434594	2.167835	-1.077835
H	1.844171	1.373220	-1.448688
H	0.545761	2.237327	-1.494779
O	2.133567	-0.668576	-1.343118
H	2.425514	-1.285719	-2.015881
H	1.186732	-0.829237	-1.208546
B	-1.636079	-0.416946	0.147716
F	-2.083629	-1.620581	0.695922
F	-2.629664	0.151554	-0.655964
F	-0.498942	-0.692883	-0.649362

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.043498
O1	H3	1.038903
O1	H8	1.022597
H4	O11	0.985568
O5	H9	0.965967
O5	H6	0.958360
O7	H10	0.959552
O7	B22	1.464495
O11	H12	0.969202
O13	H15	0.959571
O13	H14	0.966447
O16	H17	0.967832
O16	H18	0.984223
O19	H20	0.958493
O19	H21	0.969752
B22	F23	1.396269
B22	F25	1.415823
B22	F24	1.398680

Total SCF energy

	Value	Units
Total Energy	-857.98058107	Eh
Nuclear Repulsion	822.43519285	Eh
Electronic Energy	-1680.41577392	Eh
One Electron Energy	-2828.27815848	Eh
Two Electron Energy	1147.86238455	Eh
Potential Energy	-1710.77171029	Eh
Kinetic Energy	852.79112922	Eh
Virial Ratio	2.00608526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.07974	-14.68275	0.39699
y	5.19759	-5.43970	-0.24210
z	0.57290	-1.14557	-0.57268
μ [Debye]			1.87504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98058107	Eh
Dispersion correction	-0.01039049	Eh
Final Single Point Energy	-857.90075259	Eh
Nuclear Repulsion	822.43519285	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.075032	1.522907	1.327280
H	1.650520	0.665797	1.474952
H	1.258924	1.867981	0.364588
H	1.655371	-1.317329	1.798196
O	-1.081928	2.216810	-2.135241
H	-1.164073	1.922631	-3.044441
O	-1.230087	0.526209	1.195200
H	0.108272	1.188814	1.320824
H	-1.671640	1.641718	-1.630363
H	-1.981137	0.924893	1.639574
O	2.322542	-0.640537	1.538022
H	2.558943	-0.842065	0.620082
O	0.345108	-2.386229	2.224457
H	-0.416183	-2.307596	1.635079
H	0.002446	-2.156010	3.089847
O	1.432772	2.168310	-1.076010
H	1.844584	1.374568	-1.446078
H	0.544269	2.235314	-1.494424
O	2.132126	-0.665206	-1.345336
H	2.423771	-1.282540	-2.018398
H	1.186713	-0.827833	-1.208513
B	-1.636227	-0.413841	0.149072
F	-2.084080	-1.616844	0.695981
F	-2.628706	0.156379	-0.654220
F	-0.499405	-0.689913	-0.647249

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.042895
O1	H3	1.039071
O1	H8	1.022881
H4	O11	0.985320
O5	H9	0.966123
O5	H6	0.959132
O7	H10	0.959423
O7	B22	1.463908
O11	H12	0.969078
O13	H15	0.958811
O13	H14	0.965978
O16	H17	0.967763
O16	H18	0.984377
O19	H20	0.958734
O19	H21	0.969007
B22	F23	1.395313
B22	F25	1.415170
B22	F24	1.398372

Total SCF energy

	Value	Units
Total Energy	-857.98063443	Eh
Nuclear Repulsion	822.58656878	Eh
Electronic Energy	-1680.56720321	Eh
One Electron Energy	-2828.58085552	Eh
Two Electron Energy	1148.01365231	Eh
Potential Energy	-1710.77964506	Eh
Kinetic Energy	852.79901063	Eh
Virial Ratio	2.00607602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08329	-14.68371	0.39958
y	5.16016	-5.41601	-0.25585
z	0.56253	-1.13249	-0.56996
μ [Debye]			1.88501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98063443	Eh
Dispersion correction	-0.01039153	Eh
Final Single Point Energy	-857.90075795	Eh
Nuclear Repulsion	822.58656878	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.074606	1.522505	1.328865
H	1.650354	0.666070	1.475629
H	1.257818	1.868126	0.366128
H	1.656398	-1.319192	1.796199
O	-1.081140	2.213048	-2.139284
H	-1.159604	1.913696	-3.047146
O	-1.230013	0.526951	1.198681
H	0.107558	1.188138	1.322714
H	-1.671420	1.639648	-1.633025
H	-1.981090	0.929599	1.639770
O	2.323422	-0.641690	1.537846
H	2.560619	-0.841532	0.619802
O	0.345322	-2.389660	2.223414
H	-0.414012	-2.311878	1.631332
H	0.000307	-2.153468	3.087135
O	1.431159	2.168988	-1.074217
H	1.843652	1.375698	-1.444584
H	0.542881	2.235426	-1.493222
O	2.131785	-0.663221	-1.346741
H	2.422920	-1.278993	-2.021492
H	1.186634	-0.826478	-1.209370
B	-1.636591	-0.411935	0.151986
F	-2.087294	-1.614033	0.697606
F	-2.626910	0.160608	-0.652116
F	-0.499501	-0.690078	-0.643071

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.042356
O1	H3	1.039174
O1	H8	1.023240
H4	O11	0.985229
O5	H9	0.966186
O5	H6	0.959157
O7	H10	0.959584
O7	B22	1.463688
O11	H12	0.969022
O13	H15	0.959602
O13	H14	0.966022
O16	H17	0.967797
O16	H18	0.984387
O19	H20	0.958762
O19	H21	0.968934
B22	F23	1.394946
B22	F25	1.415081
B22	F24	1.398255

Total SCF energy

	Value	Units
Total Energy	-857.98063071	Eh
Nuclear Repulsion	822.57575154	Eh
Electronic Energy	-1680.55638226	Eh
One Electron Energy	-2828.55432188	Eh
Two Electron Energy	1147.99793963	Eh
Potential Energy	-1710.77884710	Eh
Kinetic Energy	852.79821639	Eh
Virial Ratio	2.00607695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08892	-14.68741	0.40151
y	5.14589	-5.39929	-0.25340
z	0.53395	-1.11260	-0.57865
μ [Debye]			1.90253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98063071	Eh
Dispersion correction	-0.01039109	Eh
Final Single Point Energy	-857.90076187	Eh
Nuclear Repulsion	822.57575154	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF64_orca
O	1.074606	1.522505	1.328865
H	1.650354	0.666070	1.475629
H	1.257818	1.868126	0.366128
H	1.656398	-1.319192	1.796199
O	-1.081140	2.213048	-2.139284
H	-1.159604	1.913696	-3.047146
O	-1.230013	0.526951	1.198681
H	0.107558	1.188138	1.322714
H	-1.671420	1.639648	-1.633025
H	-1.981090	0.929599	1.639770
O	2.323422	-0.641690	1.537846
H	2.560619	-0.841532	0.619802
O	0.345322	-2.389660	2.223414
H	-0.414012	-2.311878	1.631332
H	0.000307	-2.153468	3.087135
O	1.431159	2.168988	-1.074217
H	1.843652	1.375698	-1.444584
H	0.542881	2.235426	-1.493222
O	2.131785	-0.663221	-1.346741
H	2.422920	-1.278993	-2.021492
H	1.186634	-0.826478	-1.209370
B	-1.636591	-0.411935	0.151986
F	-2.087294	-1.614033	0.697606
F	-2.626910	0.160608	-0.652116
F	-0.499501	-0.690078	-0.643071

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.042356
O1	H3	1.039174
O1	H8	1.023240
H4	O11	0.985229
O5	H9	0.966186
O5	H6	0.959157
O7	H10	0.959584
O7	B22	1.463688
O11	H12	0.969022
O13	H15	0.959602
O13	H14	0.966022
O16	H17	0.967797
O16	H18	0.984387
O19	H20	0.958762
O19	H21	0.968934
B22	F23	1.394946
B22	F25	1.415081
B22	F24	1.398255

Total SCF energy

	Value	Units
Total Energy	-857.98062234	Eh
Nuclear Repulsion	822.57575154	Eh
Electronic Energy	-1680.55637388	Eh
One Electron Energy	-2828.55406805	Eh
Two Electron Energy	1147.99769416	Eh
Potential Energy	-1710.77833316	Eh
Kinetic Energy	852.79771082	Eh
Virial Ratio	2.00607754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08892	-14.68741	0.40151
y	5.14589	-5.39937	-0.25347
z	0.53395	-1.11251	-0.57856
μ [Debye]			1.90243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98062234	Eh
Dispersion correction	-0.01039109	Eh
Final Single Point Energy	-857.9007535	Eh
Nuclear Repulsion	822.57575154	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF64_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496595
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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