/8H2O/8h2O-BF3/water CONF44

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF44_orca
B	-0.916929	-1.815793	0.444924
F	-0.152271	-2.895643	0.868414
F	-0.379851	-1.302153	-0.737984
F	-2.241596	-2.186353	0.245963
O	-0.900453	-0.777473	1.526350
H	0.040944	-0.332551	1.733322
H	-1.594062	-0.029152	1.390419
H	1.793572	3.200222	0.561936
H	-1.047891	2.134779	-1.384976
O	-2.593414	1.063287	1.138823
H	-2.141165	1.676381	0.509597
O	1.290300	0.261206	2.011319
H	1.350074	1.067300	1.448292
H	-3.315373	0.670360	0.635489
H	1.954579	-0.364239	1.637903
O	1.389189	2.364359	0.307970
H	0.458568	2.571138	0.063199
O	-1.176346	2.610838	-0.522343
H	-1.517071	3.483575	-0.745415
O	-0.631850	1.227692	-2.733086
H	0.335637	1.149356	-2.573509
H	-0.975979	0.358114	-2.503384
O	2.018662	1.021606	-2.038134
H	1.918040	1.529259	-1.208838
H	2.048827	0.103530	-1.750820
O	2.975161	-1.546533	0.867152
H	2.852659	-1.352048	-0.067518
H	2.469595	-2.354732	1.002311

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	O5	1.499287
B1	F2	1.389288
B1	F3	1.396979
B1	F4	1.389836
O5	H6	1.061613
O5	H7	1.029347
H8	O16	0.962648
H9	O18	0.993614
O10	H14	0.963827
O10	H11	0.988099
O12	H15	0.985844
O12	H13	0.985068
O16	H17	0.984239
O18	H19	0.963081
O20	H22	0.962992
O20	H21	0.983683
O23	H24	0.977532
O23	H25	0.962457
O26	H28	0.962835
O26	H27	0.962517

Solvation input


CPCM Dielectric	-0.08766171Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31473315	Eh
Nuclear Repulsion	938.96395697	Eh
Electronic Energy	-1873.27869012	Eh
One Electron Energy	-3165.41887075	Eh
Two Electron Energy	1292.14018063	Eh
Potential Energy	-1862.84514663	Eh
Kinetic Energy	928.53041348	Eh
Virial Ratio	2.00622954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73705	-8.14736	0.58970
y	21.57135	-18.04580	3.52555
z	-2.92513	2.07752	-0.84760
μ [Debye]			9.33767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31473315	Eh
Dispersion correction	-0.01158106	Eh
Final Single Point Energy	-934.23276397	Eh
CPCM Dielectric	-0.08766171	Eh
Nuclear Repulsion	938.96395697	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF44_orca
B	-0.917455	-1.814671	0.447641
F	-0.151804	-2.892582	0.874470
F	-0.377823	-1.301899	-0.734103
F	-2.240471	-2.188986	0.246677
O	-0.901533	-0.775666	1.528251
H	0.039695	-0.330442	1.736076
H	-1.595135	-0.028068	1.389510
H	1.792422	3.199046	0.562975
H	-1.045480	2.138188	-1.386445
O	-2.594720	1.063825	1.138367
H	-2.142318	1.674575	0.507134
O	1.290669	0.261013	2.012623
H	1.352156	1.065904	1.447922
H	-3.314699	0.667130	0.635150
H	1.952537	-0.366736	1.639287
O	1.388998	2.362968	0.308201
H	0.458359	2.569227	0.063249
O	-1.177047	2.610372	-0.522333
H	-1.516662	3.484261	-0.742770
O	-0.630573	1.228938	-2.733401
H	0.336153	1.145221	-2.573009
H	-0.978589	0.359842	-2.508595
O	2.020034	1.024807	-2.040032
H	1.917663	1.528036	-1.208321
H	2.049310	0.105251	-1.757442
O	2.974342	-1.549359	0.868388
H	2.859033	-1.346920	-0.066456
H	2.464513	-2.356943	0.994324

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	O5	1.499167
B1	F2	1.389351
B1	F3	1.396659
B1	F4	1.389557
O5	H6	1.061756
O5	H7	1.029192
H8	O16	0.962646
H9	O18	0.993457
O10	H14	0.963828
O10	H11	0.987997
O12	H15	0.985656
O12	H13	0.985148
O16	H17	0.984192
O18	H19	0.963127
O20	H22	0.962798
O20	H21	0.983511
O23	H24	0.977478
O23	H25	0.962443
O26	H28	0.963316
O26	H27	0.963437

Solvation input


CPCM Dielectric	-0.08774977Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31472642	Eh
Nuclear Repulsion	938.91810365	Eh
Electronic Energy	-1873.23283006	Eh
One Electron Energy	-3165.32543073	Eh
Two Electron Energy	1292.09260067	Eh
Potential Energy	-1862.84480968	Eh
Kinetic Energy	928.53008327	Eh
Virial Ratio	2.00622989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72981	-8.14558	0.58422
y	21.56356	-18.04027	3.52329
z	-2.96508	2.09635	-0.86873
μ [Debye]			9.34248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31472642	Eh
Dispersion correction	-0.0115783	Eh
Final Single Point Energy	-934.23276054	Eh
CPCM Dielectric	-0.08774977	Eh
Nuclear Repulsion	938.91810365	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF44_orca
B	-0.917181	-1.814463	0.449947
F	-0.151688	-2.892396	0.877681
F	-0.377293	-1.301860	-0.731545
F	-2.239808	-2.189213	0.248903
O	-0.902095	-0.775120	1.530194
H	0.039297	-0.330377	1.738316
H	-1.595315	-0.027395	1.390157
H	1.792644	3.196805	0.563690
H	-1.048168	2.135492	-1.385719
O	-2.596130	1.063069	1.137083
H	-2.143093	1.675989	0.508304
O	1.290776	0.260315	2.013868
H	1.351075	1.065372	1.449193
H	-3.314357	0.666266	0.631401
H	1.952245	-0.367018	1.639280
O	1.389355	2.360864	0.308191
H	0.458669	2.567399	0.063723
O	-1.176765	2.609860	-0.522382
H	-1.515859	3.483776	-0.743532
O	-0.630233	1.230545	-2.735043
H	0.336808	1.150742	-2.574380
H	-0.975264	0.360278	-2.510399
O	2.020064	1.023952	-2.041330
H	1.918418	1.529858	-1.211098
H	2.049730	0.105288	-1.756013
O	2.973698	-1.548976	0.865876
H	2.858063	-1.346041	-0.068794
H	2.463990	-2.356679	0.991759

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	O5	1.499131
B1	F2	1.389559
B1	F3	1.396483
B1	F4	1.389316
O5	H6	1.061758
O5	H7	1.029202
H8	O16	0.962663
H9	O18	0.993435
O10	H14	0.963855
O10	H11	0.988067
O12	H15	0.985598
O12	H13	0.985196
O16	H17	0.984174
O18	H19	0.963131
O20	H22	0.962744
O20	H21	0.983539
O23	H24	0.977526
O23	H25	0.962408
O26	H28	0.963345
O26	H27	0.963412

Solvation input


CPCM Dielectric	-0.08776112Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31474884	Eh
Nuclear Repulsion	938.91155197	Eh
Electronic Energy	-1873.22630081	Eh
One Electron Energy	-3165.31237945	Eh
Two Electron Energy	1292.08607864	Eh
Potential Energy	-1862.84600016	Eh
Kinetic Energy	928.53125132	Eh
Virial Ratio	2.00622865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72809	-8.14264	0.58545
y	21.56727	-18.03737	3.52990
z	-2.98671	2.11548	-0.87123
μ [Debye]			9.36059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31474884	Eh
Dispersion correction	-0.0115782	Eh
Final Single Point Energy	-934.23278476	Eh
CPCM Dielectric	-0.08776112	Eh
Nuclear Repulsion	938.91155197	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF44_orca
B	-0.916593	-1.814413	0.453548
F	-0.150974	-2.892535	0.881492
F	-0.377576	-1.301687	-0.728144
F	-2.239048	-2.189310	0.253184
O	-0.902880	-0.774533	1.533325
H	0.038685	-0.329981	1.740860
H	-1.596038	-0.026891	1.392159
H	1.792567	3.194234	0.564175
H	-1.046672	2.136638	-1.387232
O	-2.597249	1.062619	1.134950
H	-2.144667	1.673610	0.503935
O	1.290605	0.259594	2.015986
H	1.350481	1.064684	1.451234
H	-3.316475	0.664935	0.631322
H	1.951919	-0.367592	1.640883
O	1.389189	2.358228	0.308996
H	0.458620	2.565028	0.064370
O	-1.176705	2.609045	-0.523040
H	-1.515872	3.483348	-0.742477
O	-0.628415	1.233322	-2.737692
H	0.338495	1.152136	-2.576670
H	-0.975365	0.363739	-2.513045
O	2.021141	1.025195	-2.042690
H	1.919337	1.529144	-1.211285
H	2.051835	0.105861	-1.759504
O	2.972521	-1.548258	0.862942
H	2.858374	-1.344065	-0.071275
H	2.462357	-2.355764	0.987004

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	O5	1.499152
B1	F2	1.389840
B1	F3	1.396361
B1	F4	1.389093
O5	H6	1.061716
O5	H7	1.029254
H8	O16	0.962671
H9	O18	0.993431
O10	H14	0.963888
O10	H11	0.988089
O12	H15	0.985597
O12	H13	0.985241
O16	H17	0.984158
O18	H19	0.963116
O20	H22	0.962816
O20	H21	0.983582
O23	H24	0.977529
O23	H25	0.962451
O26	H28	0.963185
O26	H27	0.963061

Solvation input


CPCM Dielectric	-0.08778225Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31469548	Eh
Nuclear Repulsion	938.85905356	Eh
Electronic Energy	-1873.17374904	Eh
One Electron Energy	-3165.21204776	Eh
Two Electron Energy	1292.03829872	Eh
Potential Energy	-1862.84587679	Eh
Kinetic Energy	928.53118131	Eh
Virial Ratio	2.00622867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72421	-8.13918	0.58503
y	21.56611	-18.03686	3.52925
z	-3.02109	2.14243	-0.87866
μ [Debye]			9.36331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31469548	Eh
Dispersion correction	-0.01157547	Eh
Final Single Point Energy	-934.23274858	Eh
CPCM Dielectric	-0.08778225	Eh
Nuclear Repulsion	938.85905356	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF44_orca
B	-0.916749	-1.814034	0.458332
F	-0.150655	-2.891456	0.887743
F	-0.376758	-1.301608	-0.722959
F	-2.238674	-2.190213	0.256948
O	-0.904336	-0.773617	1.537734
H	0.037566	-0.329644	1.745278
H	-1.597268	-0.026147	1.394674
H	1.791872	3.191044	0.565539
H	-1.045512	2.136886	-1.387794
O	-2.599981	1.061012	1.132811
H	-2.145620	1.674353	0.505259
O	1.290561	0.258925	2.018422
H	1.351046	1.063416	1.452768
H	-3.315792	0.662493	0.625016
H	1.950741	-0.369181	1.642878
O	1.389150	2.355079	0.309209
H	0.458614	2.561794	0.064456
O	-1.177100	2.607756	-0.523029
H	-1.515142	3.482654	-0.741723
O	-0.626462	1.236213	-2.739562
H	0.340478	1.153341	-2.579375
H	-0.974320	0.366018	-2.518544
O	2.023173	1.027465	-2.045510
H	1.920655	1.529850	-1.213297
H	2.051465	0.107538	-1.764012
O	2.971287	-1.548195	0.860040
H	2.860008	-1.340227	-0.073612
H	2.459365	-2.355189	0.979582

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	O5	1.499243
B1	F2	1.390012
B1	F3	1.396288
B1	F4	1.389083
O5	H6	1.061775
O5	H7	1.029239
H8	O16	0.962667
H9	O18	0.993404
O10	H14	0.963877
O10	H11	0.988156
O12	H15	0.985590
O12	H13	0.985306
O16	H17	0.984140
O18	H19	0.963092
O20	H22	0.962857
O20	H21	0.983616
O23	H24	0.977486
O23	H25	0.962449
O26	H28	0.963117
O26	H27	0.962985

Solvation input


CPCM Dielectric	-0.08778748Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31469236	Eh
Nuclear Repulsion	938.76280092	Eh
Electronic Energy	-1873.07749328	Eh
One Electron Energy	-3165.02147075	Eh
Two Electron Energy	1291.94397747	Eh
Potential Energy	-1862.84555874	Eh
Kinetic Energy	928.53086637	Eh
Virial Ratio	2.00622901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72360	-8.13770	0.58590
y	21.56553	-18.03375	3.53178
z	-3.07045	2.17652	-0.89394
μ [Debye]			9.37916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31469236	Eh
Dispersion correction	-0.01157178	Eh
Final Single Point Energy	-934.23276942	Eh
CPCM Dielectric	-0.08778748	Eh
Nuclear Repulsion	938.76280092	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF44_orca
B	-0.917541	-1.814112	0.458132
F	-0.151092	-2.891083	0.887442
F	-0.377253	-1.301623	-0.723093
F	-2.239537	-2.190678	0.256514
O	-0.904569	-0.773940	1.537822
H	0.037302	-0.329826	1.745330
H	-1.597731	-0.026758	1.394660
H	1.792157	3.191051	0.565883
H	-1.045308	2.137118	-1.388343
O	-2.598859	1.061803	1.133158
H	-2.145100	1.672181	0.502431
O	1.290508	0.258677	2.018462
H	1.350499	1.063570	1.453330
H	-3.316307	0.662633	0.628253
H	1.950532	-0.368851	1.641757
O	1.389384	2.355167	0.309412
H	0.458876	2.561935	0.064599
O	-1.176342	2.607861	-0.523397
H	-1.514693	3.482661	-0.742017
O	-0.626871	1.235361	-2.739721
H	0.340197	1.154735	-2.579352
H	-0.972574	0.364785	-2.517250
O	2.022856	1.028071	-2.045919
H	1.920667	1.531011	-1.214025
H	2.052045	0.108494	-1.763535
O	2.971531	-1.547807	0.859748
H	2.858332	-1.340956	-0.074083
H	2.460506	-2.355156	0.981079

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	O5	1.499285
B1	F2	1.389826
B1	F3	1.396370
B1	F4	1.389289
O5	H6	1.061799
O5	H7	1.029199
H8	O16	0.962655
H9	O18	0.993429
O10	H14	0.963845
O10	H11	0.988066
O12	H15	0.985561
O12	H13	0.985305
O16	H17	0.984140
O18	H19	0.963095
O20	H22	0.962760
O20	H21	0.983585
O23	H24	0.977466
O23	H25	0.962400
O26	H28	0.963162
O26	H27	0.963142

Solvation input


CPCM Dielectric	-0.08780307Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31468382	Eh
Nuclear Repulsion	938.74980697	Eh
Electronic Energy	-1873.06449079	Eh
One Electron Energy	-3164.99252181	Eh
Two Electron Energy	1291.92803102	Eh
Potential Energy	-1862.84531861	Eh
Kinetic Energy	928.53063479	Eh
Virial Ratio	2.00622925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72814	-8.14330	0.58484
y	21.56504	-18.03461	3.53043
z	-3.06657	2.17544	-0.89113
μ [Debye]			9.37371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31468382	Eh
Dispersion correction	-0.01157181	Eh
Final Single Point Energy	-934.23275754	Eh
CPCM Dielectric	-0.08780307	Eh
Nuclear Repulsion	938.74980697	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF44_orca
B	-0.917881	-1.814179	0.460408
F	-0.151319	-2.890864	0.890119
F	-0.378093	-1.301899	-0.721137
F	-2.239880	-2.191034	0.259363
O	-0.905167	-0.773551	1.539723
H	0.036779	-0.329502	1.746868
H	-1.598167	-0.026457	1.395452
H	1.792387	3.189897	0.566251
H	-1.045759	2.136263	-1.388641
O	-2.599649	1.061341	1.132234
H	-2.145544	1.671688	0.501740
O	1.290471	0.258210	2.019602
H	1.349849	1.063031	1.454256
H	-3.315988	0.661165	0.626545
H	1.950104	-0.369124	1.641990
O	1.389552	2.354011	0.309881
H	0.459102	2.560876	0.064960
O	-1.175823	2.607108	-0.523593
H	-1.513630	3.482190	-0.742003
O	-0.626033	1.236493	-2.741075
H	0.340855	1.155710	-2.579878
H	-0.971992	0.365894	-2.519079
O	2.023306	1.029597	-2.047139
H	1.921109	1.531057	-1.214355
H	2.054152	0.109655	-1.766074
O	2.970608	-1.547969	0.858926
H	2.859947	-1.338140	-0.074683
H	2.458328	-2.355141	0.976596

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	O5	1.499330
B1	F2	1.389791
B1	F3	1.396370
B1	F4	1.389288
O5	H6	1.061768
O5	H7	1.029181
H8	O16	0.962656
H9	O18	0.993438
O10	H14	0.963848
O10	H11	0.988057
O12	H15	0.985522
O12	H13	0.985332
O16	H17	0.984132
O18	H19	0.963112
O20	H22	0.962763
O20	H21	0.983556
O23	H24	0.977464
O23	H25	0.962415
O26	H28	0.963226
O26	H27	0.963276

Solvation input


CPCM Dielectric	-0.08786755Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31468547	Eh
Nuclear Repulsion	938.69801035	Eh
Electronic Energy	-1873.01269582	Eh
One Electron Energy	-3164.88844448	Eh
Two Electron Energy	1291.87574866	Eh
Potential Energy	-1862.84538789	Eh
Kinetic Energy	928.53070242	Eh
Virial Ratio	2.00622918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73357	-8.14566	0.58791
y	21.56629	-18.03514	3.53115
z	-3.09122	2.19195	-0.89927
μ [Debye]			9.38173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31468547	Eh
Dispersion correction	-0.01157016	Eh
Final Single Point Energy	-934.23276314	Eh
CPCM Dielectric	-0.08786755	Eh
Nuclear Repulsion	938.69801035	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF44_orca
B	-0.917881	-1.814179	0.460408
F	-0.151319	-2.890864	0.890119
F	-0.378093	-1.301899	-0.721137
F	-2.239880	-2.191034	0.259363
O	-0.905167	-0.773551	1.539723
H	0.036779	-0.329502	1.746868
H	-1.598167	-0.026457	1.395452
H	1.792387	3.189897	0.566251
H	-1.045759	2.136263	-1.388641
O	-2.599649	1.061341	1.132234
H	-2.145544	1.671688	0.501740
O	1.290471	0.258210	2.019602
H	1.349849	1.063031	1.454256
H	-3.315988	0.661165	0.626545
H	1.950104	-0.369124	1.641990
O	1.389552	2.354011	0.309881
H	0.459102	2.560876	0.064960
O	-1.175823	2.607108	-0.523593
H	-1.513630	3.482190	-0.742003
O	-0.626033	1.236493	-2.741075
H	0.340855	1.155710	-2.579878
H	-0.971992	0.365894	-2.519079
O	2.023306	1.029597	-2.047139
H	1.921109	1.531057	-1.214355
H	2.054152	0.109655	-1.766074
O	2.970608	-1.547969	0.858926
H	2.859947	-1.338140	-0.074683
H	2.458328	-2.355141	0.976596

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	O5	1.499330
B1	F2	1.389791
B1	F3	1.396370
B1	F4	1.389288
O5	H6	1.061768
O5	H7	1.029181
H8	O16	0.962656
H9	O18	0.993438
O10	H14	0.963848
O10	H11	0.988057
O12	H15	0.985522
O12	H13	0.985332
O16	H17	0.984132
O18	H19	0.963112
O20	H22	0.962763
O20	H21	0.983556
O23	H24	0.977464
O23	H25	0.962415
O26	H28	0.963226
O26	H27	0.963276

Solvation input


CPCM Dielectric	-0.08786019Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31469616	Eh
Nuclear Repulsion	938.69801035	Eh
Electronic Energy	-1873.01270651	Eh
One Electron Energy	-3164.88868012	Eh
Two Electron Energy	1291.87597361	Eh
Potential Energy	-1862.84563536	Eh
Kinetic Energy	928.53093920	Eh
Virial Ratio	2.00622893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73357	-8.14564	0.58793
y	21.56629	-18.03508	3.53121
z	-3.09122	2.19203	-0.89919
μ [Debye]			9.38183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31469616	Eh
Dispersion correction	-0.01157016	Eh
Final Single Point Energy	-934.23277383	Eh
CPCM Dielectric	-0.08786019	Eh
Nuclear Repulsion	938.69801035	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495925
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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