/7H2O/7H2O-BF3/water CONF169

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.418642	1.668246	1.344968
H	1.040150	0.866726	1.567596
H	0.745641	2.080914	0.450099
H	2.046170	-0.422758	2.764147
O	2.986133	0.671179	-1.454124
H	3.263477	0.410545	-0.568846
O	-1.965353	0.882805	0.917447
H	-0.532837	1.326093	1.198841
H	2.366169	-0.034962	-1.727379
H	-2.424787	0.743314	1.752669
O	1.985697	-0.232915	1.820310
H	1.623862	-1.057958	1.400306
O	1.073726	-1.253331	-1.964012
H	0.223898	-0.802538	-1.867869
H	1.002659	-1.765847	-2.775944
O	1.253124	2.604769	-0.830836
H	1.758120	3.404375	-0.646005
H	1.923814	1.930829	-1.115384
O	0.984202	-2.366117	0.593427
H	1.113366	-2.109270	-0.339894
H	0.039500	-2.218340	0.729656
B	-2.192639	-0.189461	-0.036729
F	-1.448507	0.118761	-1.194439
F	-1.763901	-1.441360	0.466778
F	-3.545154	-0.305285	-0.370392

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	H8	1.021633
O1	H3	1.038274
O1	H2	1.038398
H4	O11	0.964638
O5	H6	0.963622
O5	H9	0.978600
O7	H10	0.963397
O7	B22	1.453226
O11	H12	0.993994
O13	H15	0.962786
O13	H14	0.966781
O16	H17	0.963615
O16	H18	0.992465
O19	H21	0.965846
O19	H20	0.976597
B22	F23	1.410328
B22	F24	1.415834
B22	F25	1.397871

Solvation input


CPCM Dielectric	-0.07706561Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02633877	Eh
Nuclear Repulsion	801.29392992	Eh
Electronic Energy	-1659.32026869	Eh
One Electron Energy	-2786.26526370	Eh
Two Electron Energy	1126.94499501	Eh
Potential Energy	-1710.72447480	Eh
Kinetic Energy	852.69813603	Eh
Virial Ratio	2.00624864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.83178	-19.62759	3.20419
y	3.83708	-3.36895	0.46813
z	2.50287	-1.25972	1.24315
μ [Debye]			8.81657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02633877	Eh
Dispersion correction	-0.00985304	Eh
Final Single Point Energy	-857.95002359	Eh
CPCM Dielectric	-0.07706561	Eh
Nuclear Repulsion	801.29392992	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.418047	1.667169	1.344941
H	1.039477	0.866895	1.569051
H	0.749893	2.081474	0.452910
H	2.032524	-0.426631	2.767320
O	2.984580	0.671630	-1.457501
H	3.273057	0.409355	-0.576785
O	-1.965285	0.882789	0.916755
H	-0.531451	1.322579	1.192714
H	2.364012	-0.035394	-1.724641
H	-2.423479	0.743686	1.752901
O	1.986238	-0.230934	1.824851
H	1.638227	-1.055869	1.392208
O	1.074010	-1.253336	-1.962961
H	0.224215	-0.802454	-1.867466
H	1.003338	-1.766342	-2.774807
O	1.253221	2.604235	-0.829991
H	1.755123	3.406344	-0.646593
H	1.927031	1.932224	-1.112337
O	0.982505	-2.363721	0.594562
H	1.111087	-2.108624	-0.338944
H	0.037942	-2.215249	0.730619
B	-2.194957	-0.189991	-0.035766
F	-1.450664	0.117351	-1.193093
F	-1.766000	-1.442298	0.465492
F	-3.547516	-0.306466	-0.369049

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	H8	1.021500
O1	H3	1.038022
O1	H2	1.037709
H4	O11	0.963684
O5	H6	0.963155
O5	H9	0.977932
O7	H10	0.963552
O7	B22	1.452894
O11	H12	0.994389
O13	H15	0.962945
O13	H14	0.966729
O16	H17	0.963805
O16	H18	0.992642
O19	H21	0.965792
O19	H20	0.976238
B22	F23	1.409907
B22	F24	1.415463
B22	F25	1.397877

Solvation input


CPCM Dielectric	-0.07715034Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02635548	Eh
Nuclear Repulsion	801.27693359	Eh
Electronic Energy	-1659.30328906	Eh
One Electron Energy	-2786.23018261	Eh
Two Electron Energy	1126.92689355	Eh
Potential Energy	-1710.73139829	Eh
Kinetic Energy	852.70504281	Eh
Virial Ratio	2.00624051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.85992	-19.63962	3.22030
y	3.84265	-3.37655	0.46611
z	2.49107	-1.25920	1.23187
μ [Debye]			8.84351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02635548	Eh
Dispersion correction	-0.0098512	Eh
Final Single Point Energy	-857.95004995	Eh
CPCM Dielectric	-0.07715034	Eh
Nuclear Repulsion	801.27693359	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.419077	1.666921	1.343794
H	1.039844	0.866919	1.567855
H	0.748795	2.078115	0.449995
H	2.019218	-0.426126	2.769268
O	2.984252	0.672841	-1.460972
H	3.284602	0.407398	-0.585410
O	-1.963772	0.880949	0.917030
H	-0.531486	1.323427	1.195175
H	2.362033	-0.034265	-1.722945
H	-2.421286	0.742577	1.753797
O	1.986669	-0.231249	1.826519
H	1.631799	-1.051986	1.392550
O	1.074680	-1.252170	-1.962337
H	0.224282	-0.802449	-1.867337
H	1.004756	-1.766308	-2.773654
O	1.256131	2.605305	-0.829269
H	1.757841	3.407290	-0.644330
H	1.929834	1.933180	-1.112575
O	0.984028	-2.362797	0.593044
H	1.110906	-2.107331	-0.340233
H	0.039907	-2.212577	0.730746
B	-2.196401	-0.191756	-0.034256
F	-1.452955	0.114733	-1.191917
F	-1.768013	-1.444557	0.465293
F	-3.549564	-0.307667	-0.365428

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	H8	1.021590
O1	H3	1.037628
O1	H2	1.037091
H4	O11	0.963230
O5	H6	0.962953
O5	H9	0.977643
O7	H10	0.963662
O7	B22	1.452500
O11	H12	0.993917
O13	H15	0.963049
O13	H14	0.966670
O16	H17	0.963896
O16	H18	0.992920
O19	H21	0.965864
O19	H20	0.975893
B22	F23	1.409548
B22	F24	1.415124
B22	F25	1.397913

Solvation input


CPCM Dielectric	-0.07729579Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02636061	Eh
Nuclear Repulsion	801.22293751	Eh
Electronic Energy	-1659.24929812	Eh
One Electron Energy	-2786.11263320	Eh
Two Electron Energy	1126.86333507	Eh
Potential Energy	-1710.73995944	Eh
Kinetic Energy	852.71359883	Eh
Virial Ratio	2.00623042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.86768	-19.65597	3.21170
y	3.86001	-3.38999	0.47002
z	2.47983	-1.24944	1.23039
μ [Debye]			8.82330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02636061	Eh
Dispersion correction	-0.00985002	Eh
Final Single Point Energy	-857.95007144	Eh
CPCM Dielectric	-0.07729579	Eh
Nuclear Repulsion	801.22293751	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.417949	1.667163	1.343829
H	1.039586	0.868157	1.569312
H	0.750607	2.080353	0.451810
H	2.017580	-0.426405	2.770244
O	2.986425	0.673003	-1.461960
H	3.282597	0.408283	-0.584868
O	-1.964494	0.880443	0.917188
H	-0.531471	1.321848	1.191813
H	2.363811	-0.033449	-1.726178
H	-2.421188	0.742312	1.754370
O	1.985913	-0.231503	1.827143
H	1.631759	-1.052694	1.393617
O	1.075028	-1.251188	-1.962184
H	0.224505	-0.801592	-1.867450
H	1.005338	-1.765473	-2.773337
O	1.257427	2.604326	-0.829136
H	1.759572	3.406179	-0.645292
H	1.930270	1.931691	-1.113529
O	0.983737	-2.361989	0.592446
H	1.111335	-2.106415	-0.340983
H	0.039480	-2.212219	0.729550
B	-2.196925	-0.192643	-0.033697
F	-1.454509	0.113350	-1.192309
F	-1.768651	-1.444945	0.467453
F	-3.550501	-0.308176	-0.363448

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	H8	1.021641
O1	H3	1.037827
O1	H2	1.037153
H4	O11	0.963550
O5	H6	0.962852
O5	H9	0.978025
O7	H10	0.963599
O7	B22	1.452488
O11	H12	0.993843
O13	H15	0.962972
O13	H14	0.966696
O16	H17	0.963803
O16	H18	0.992993
O19	H21	0.965842
O19	H20	0.976160
B22	F23	1.409679
B22	F24	1.415214
B22	F25	1.397945

Solvation input


CPCM Dielectric	-0.07730236Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02632350	Eh
Nuclear Repulsion	801.14444132	Eh
Electronic Energy	-1659.17076482	Eh
One Electron Energy	-2785.95333470	Eh
Two Electron Energy	1126.78256988	Eh
Potential Energy	-1710.73625156	Eh
Kinetic Energy	852.70992806	Eh
Virial Ratio	2.00623471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.87593	-19.66186	3.21407
y	3.86750	-3.39538	0.47212
z	2.46906	-1.24444	1.22462
μ [Debye]			8.82442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0263235	Eh
Dispersion correction	-0.00984834	Eh
Final Single Point Energy	-857.95002712	Eh
CPCM Dielectric	-0.07730236	Eh
Nuclear Repulsion	801.14444132	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.417245	1.667536	1.342553
H	1.037834	0.867597	1.567231
H	0.749476	2.080084	0.449944
H	2.010615	-0.427007	2.772708
O	2.987505	0.673584	-1.465060
H	3.288373	0.409258	-0.589230
O	-1.965124	0.879088	0.918712
H	-0.533112	1.323534	1.192746
H	2.364987	-0.034110	-1.727156
H	-2.421692	0.741083	1.755882
O	1.985321	-0.231310	1.829187
H	1.636164	-1.053407	1.392962
O	1.075191	-1.250346	-1.961666
H	0.224656	-0.800569	-1.867747
H	1.006215	-1.764547	-2.772862
O	1.259647	2.603512	-0.829870
H	1.760641	3.405609	-0.644309
H	1.933699	1.931342	-1.112535
O	0.982784	-2.360513	0.592099
H	1.110596	-2.105074	-0.341613
H	0.038592	-2.210577	0.729273
B	-2.197628	-0.193784	-0.032460
F	-1.455447	0.112193	-1.191295
F	-1.769972	-1.446281	0.468964
F	-3.551385	-0.308484	-0.362044

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	H8	1.021743
O1	H3	1.037942
O1	H2	1.037070
H4	O11	0.963934
O5	H6	0.963051
O5	H9	0.978291
O7	H10	0.963511
O7	B22	1.452529
O11	H12	0.994005
O13	H15	0.962912
O13	H14	0.966711
O16	H17	0.963736
O16	H18	0.993005
O19	H21	0.965814
O19	H20	0.976424
B22	F23	1.409735
B22	F24	1.415297
B22	F25	1.398013

Solvation input


CPCM Dielectric	-0.07729941Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02635858	Eh
Nuclear Repulsion	801.05687833	Eh
Electronic Energy	-1659.08323690	Eh
One Electron Energy	-2785.78366048	Eh
Two Electron Energy	1126.70042358	Eh
Potential Energy	-1710.73417276	Eh
Kinetic Energy	852.70781419	Eh
Virial Ratio	2.00623724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88518	-19.66835	3.21683
y	3.87556	-3.40294	0.47262
z	2.45780	-1.23731	1.22048
μ [Debye]			8.82738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02635858	Eh
Dispersion correction	-0.00984535	Eh
Final Single Point Energy	-857.95006766	Eh
CPCM Dielectric	-0.07729941	Eh
Nuclear Repulsion	801.05687833	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.417016	1.667930	1.342244
H	1.038350	0.869157	1.568633
H	0.749336	2.079304	0.449155
H	2.013179	-0.426125	2.771618
O	2.987898	0.673893	-1.465380
H	3.290144	0.408741	-0.590254
O	-1.965124	0.878650	0.919345
H	-0.532883	1.322584	1.192481
H	2.365351	-0.033598	-1.727125
H	-2.421598	0.740642	1.756604
O	1.984684	-0.231318	1.828391
H	1.630298	-1.052395	1.394562
O	1.075894	-1.249666	-1.961822
H	0.225165	-0.800356	-1.867493
H	1.006564	-1.764483	-2.772650
O	1.260177	2.603581	-0.829715
H	1.761900	3.405227	-0.643958
H	1.933673	1.931167	-1.113156
O	0.982333	-2.360806	0.591732
H	1.110401	-2.103888	-0.341442
H	0.038016	-2.211437	0.728771
B	-2.198167	-0.194156	-0.031887
F	-1.455544	0.111930	-1.190299
F	-1.770190	-1.446991	0.468428
F	-3.551690	-0.309180	-0.362366

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	H8	1.021764
O1	H3	1.037918
O1	H2	1.036989
H4	O11	0.963555
O5	H6	0.963070
O5	H9	0.978069
O7	H10	0.963544
O7	B22	1.452606
O11	H12	0.993964
O13	H15	0.962957
O13	H14	0.966704
O16	H17	0.963778
O16	H18	0.993014
O19	H21	0.965829
O19	H20	0.976331
B22	F23	1.409644
B22	F24	1.415300
B22	F25	1.398024

Solvation input


CPCM Dielectric	-0.07731387Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02638244	Eh
Nuclear Repulsion	801.06084521	Eh
Electronic Energy	-1659.08722765	Eh
One Electron Energy	-2785.79048397	Eh
Two Electron Energy	1126.70325632	Eh
Potential Energy	-1710.73592368	Eh
Kinetic Energy	852.70954124	Eh
Virial Ratio	2.00623523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88756	-19.67118	3.21638
y	3.87979	-3.40600	0.47379
z	2.45811	-1.23490	1.22321
μ [Debye]			8.82915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02638244	Eh
Dispersion correction	-0.00984532	Eh
Final Single Point Energy	-857.95009477	Eh
CPCM Dielectric	-0.07731387	Eh
Nuclear Repulsion	801.06084521	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.417045	1.667372	1.341715
H	1.037865	0.868492	1.567853
H	0.750808	2.079376	0.449453
H	2.006237	-0.426817	2.773235
O	2.989701	0.674426	-1.466475
H	3.291448	0.408503	-0.591645
O	-1.965009	0.878186	0.919418
H	-0.532685	1.321978	1.190781
H	2.366101	-0.031886	-1.728461
H	-2.420424	0.740649	1.757426
O	1.984751	-0.231406	1.829947
H	1.630239	-1.051145	1.393637
O	1.076901	-1.248329	-1.961637
H	0.226058	-0.799152	-1.867827
H	1.007912	-1.763617	-2.772256
O	1.261461	2.603328	-0.829248
H	1.764059	3.404694	-0.644443
H	1.933923	1.930466	-1.114598
O	0.982206	-2.359775	0.590984
H	1.109379	-2.103626	-0.342401
H	0.038156	-2.209327	0.728981
B	-2.199243	-0.195312	-0.030675
F	-1.457598	0.109691	-1.189887
F	-1.770969	-1.447808	0.470111
F	-3.553138	-0.310557	-0.359567

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	H8	1.021795
O1	H3	1.037919
O1	H2	1.036709
H4	O11	0.963556
O5	H6	0.962857
O5	H9	0.977952
O7	H10	0.963627
O7	B22	1.452563
O11	H12	0.993991
O13	H15	0.963008
O13	H14	0.966692
O16	H17	0.963818
O16	H18	0.993163
O19	H21	0.965872
O19	H20	0.976214
B22	F23	1.409552
B22	F24	1.415257
B22	F25	1.398028

Solvation input


CPCM Dielectric	-0.07737014Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02636450	Eh
Nuclear Repulsion	801.00230678	Eh
Electronic Energy	-1659.02867128	Eh
One Electron Energy	-2785.66434492	Eh
Two Electron Energy	1126.63567363	Eh
Potential Energy	-1710.73699285	Eh
Kinetic Energy	852.71062834	Eh
Virial Ratio	2.00623393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89475	-19.68248	3.21227
y	3.89200	-3.41491	0.47709
z	2.44209	-1.22751	1.21457
μ [Debye]			8.81293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0263645	Eh
Dispersion correction	-0.00984509	Eh
Final Single Point Energy	-857.95007964	Eh
CPCM Dielectric	-0.07737014	Eh
Nuclear Repulsion	801.00230678	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.416708	1.667678	1.340830
H	1.037268	0.868649	1.567309
H	0.749759	2.078647	0.447705
H	2.006872	-0.426403	2.773174
O	2.990451	0.674196	-1.467209
H	3.292288	0.409395	-0.592012
O	-1.965299	0.877690	0.920181
H	-0.533467	1.322734	1.191576
H	2.367477	-0.033004	-1.728636
H	-2.420771	0.740094	1.758106
O	1.983908	-0.231484	1.829823
H	1.630669	-1.052073	1.394177
O	1.076958	-1.248149	-1.961667
H	0.226422	-0.798329	-1.868233
H	1.008058	-1.763070	-2.772490
O	1.262045	2.602658	-0.830146
H	1.763087	3.404743	-0.644268
H	1.936344	1.930698	-1.113089
O	0.981284	-2.359559	0.591025
H	1.109949	-2.102686	-0.342033
H	0.036977	-2.209519	0.727646
B	-2.199306	-0.195622	-0.030184
F	-1.457480	0.109438	-1.189305
F	-1.771765	-1.448193	0.471209
F	-3.553243	-0.310132	-0.359060

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	H8	1.021810
O1	H3	1.038023
O1	H2	1.036742
H4	O11	0.963552
O5	H6	0.962910
O5	H9	0.978045
O7	H10	0.963590
O7	B22	1.452567
O11	H12	0.993947
O13	H15	0.962977
O13	H14	0.966685
O16	H17	0.963812
O16	H18	0.993109
O19	H21	0.965864
O19	H20	0.976287
B22	F23	1.409585
B22	F24	1.415316
B22	F25	1.398005

Solvation input


CPCM Dielectric	-0.07735480Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02637644	Eh
Nuclear Repulsion	800.99449019	Eh
Electronic Energy	-1659.02086663	Eh
One Electron Energy	-2785.65271034	Eh
Two Electron Energy	1126.63184371	Eh
Potential Energy	-1710.73677842	Eh
Kinetic Energy	852.71040198	Eh
Virial Ratio	2.00623421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89874	-19.68264	3.21610
y	3.89455	-3.41552	0.47903
z	2.43810	-1.22300	1.21510
μ [Debye]			8.82309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02637644	Eh
Dispersion correction	-0.00984438	Eh
Final Single Point Energy	-857.9500912	Eh
CPCM Dielectric	-0.0773548	Eh
Nuclear Repulsion	800.99449019	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF169_orca
O	0.416708	1.667678	1.340830
H	1.037268	0.868649	1.567309
H	0.749759	2.078647	0.447705
H	2.006872	-0.426403	2.773174
O	2.990451	0.674196	-1.467209
H	3.292288	0.409395	-0.592012
O	-1.965299	0.877690	0.920181
H	-0.533467	1.322734	1.191576
H	2.367477	-0.033004	-1.728636
H	-2.420771	0.740094	1.758106
O	1.983908	-0.231484	1.829823
H	1.630669	-1.052073	1.394177
O	1.076958	-1.248149	-1.961667
H	0.226422	-0.798329	-1.868233
H	1.008058	-1.763070	-2.772490
O	1.262045	2.602658	-0.830146
H	1.763087	3.404743	-0.644268
H	1.936344	1.930698	-1.113089
O	0.981284	-2.359559	0.591025
H	1.109949	-2.102686	-0.342033
H	0.036977	-2.209519	0.727646
B	-2.199306	-0.195622	-0.030184
F	-1.457480	0.109438	-1.189305
F	-1.771765	-1.448193	0.471209
F	-3.553243	-0.310132	-0.359060

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	H8	1.021810
O1	H3	1.038023
O1	H2	1.036742
H4	O11	0.963552
O5	H6	0.962910
O5	H9	0.978045
O7	H10	0.963590
O7	B22	1.452567
O11	H12	0.993947
O13	H15	0.962977
O13	H14	0.966685
O16	H17	0.963812
O16	H18	0.993109
O19	H21	0.965864
O19	H20	0.976287
B22	F23	1.409585
B22	F24	1.415316
B22	F25	1.398005

Solvation input


CPCM Dielectric	-0.07735318Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02637388	Eh
Nuclear Repulsion	800.99449019	Eh
Electronic Energy	-1659.02086407	Eh
One Electron Energy	-2785.65249588	Eh
Two Electron Energy	1126.63163181	Eh
Potential Energy	-1710.73666656	Eh
Kinetic Energy	852.71029268	Eh
Virial Ratio	2.00623433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89874	-19.68276	3.21598
y	3.89455	-3.41551	0.47904
z	2.43810	-1.22329	1.21481
μ [Debye]			8.82256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02637388	Eh
Dispersion correction	-0.00984438	Eh
Final Single Point Energy	-857.95008864	Eh
CPCM Dielectric	-0.07735318	Eh
Nuclear Repulsion	800.99449019	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF169_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496389
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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