/8H2O/8h2O-BF3/water CONF1

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF1_orca
B	0.598332	-1.415728	-0.090720
F	0.237813	-0.650452	-1.202425
F	-0.302222	-2.468508	0.074509
F	1.887114	-1.915536	-0.269087
O	0.596358	-0.594299	1.153257
H	1.262929	0.251926	1.112021
H	-0.325711	-0.247906	1.471008
H	0.835666	2.291871	-1.528696
H	-2.213362	1.768307	-0.583191
O	-1.629784	0.322353	1.927888
H	-1.719236	1.135104	1.382358
O	2.101936	1.332073	1.008164
H	1.650625	1.942233	0.371165
H	-2.290630	-0.290445	1.553309
H	2.897719	0.989868	0.534998
O	0.768246	2.856982	-0.753352
H	-0.161329	2.748110	-0.463246
O	-1.801320	2.355044	0.093114
H	-2.410149	3.090315	0.213735
O	-2.828795	0.524251	-1.637220
H	-2.009178	0.184683	-2.005495
H	-3.093639	-0.157270	-0.994793
O	4.157087	0.180169	-0.348177
H	4.762108	-0.184145	0.302738
H	3.633914	-0.578287	-0.625481
O	-3.184460	-1.419606	0.395909
H	-2.430803	-1.994199	0.206506
H	-3.899604	-2.011784	0.656680

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	1.490714
B1	F4	1.393765
B1	F2	1.396964
B1	F3	1.395222
O5	H6	1.078014
O5	H7	1.034971
H8	O16	0.961797
H9	O18	0.985610
O10	H11	0.982939
O10	H14	0.975986
O12	H15	0.987047
O12	H13	0.990830
O16	H17	0.979859
O18	H19	0.962209
O20	H21	0.960575
O20	H22	0.973307
O23	H25	0.962218
O23	H24	0.960451
O26	H28	0.964421
O26	H27	0.966452

Solvation input


CPCM Dielectric	-0.07349807Eh
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	-934.31557855	Eh
Nuclear Repulsion	940.60831882	Eh
Electronic Energy	-1874.92389737	Eh
One Electron Energy	-3169.29904484	Eh
Two Electron Energy	1294.37514748	Eh
Potential Energy	-1862.83514793	Eh
Kinetic Energy	928.51956939	Eh
Virial Ratio	2.00624220

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68877	5.55079	-2.13798
y	14.91588	-14.84767	0.06821
z	2.70169	-2.92412	-0.22243
μ [Debye]			5.46639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31557855	Eh
Dispersion correction	-0.01163079	Eh
Final Single Point Energy	-934.23053595	Eh
CPCM Dielectric	-0.07349807	Eh
Nuclear Repulsion	940.60831882	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF1_orca
B	0.600015	-1.416024	-0.091578
F	0.236712	-0.647190	-1.199753
F	-0.300448	-2.469842	0.072186
F	1.889108	-1.917214	-0.272589
O	0.599281	-0.595098	1.153247
H	1.267880	0.249893	1.112824
H	-0.322813	-0.247955	1.468641
H	0.832010	2.296459	-1.535915
H	-2.216865	1.765982	-0.581637
O	-1.627839	0.321142	1.926319
H	-1.721207	1.132969	1.381169
O	2.104752	1.334364	1.009451
H	1.649654	1.943138	0.372610
H	-2.288551	-0.292824	1.551846
H	2.899626	0.994562	0.533620
O	0.766309	2.852686	-0.752674
H	-0.163054	2.743179	-0.461508
O	-1.801421	2.354517	0.091801
H	-2.411226	3.089367	0.213927
O	-2.826854	0.526224	-1.633462
H	-2.007459	0.185832	-2.006687
H	-3.091351	-0.157771	-0.993365
O	4.157969	0.179502	-0.350104
H	4.762439	-0.175337	0.310071
H	3.639388	-0.585397	-0.623696
O	-3.183964	-1.417751	0.395703
H	-2.444096	-2.006941	0.205500
H	-3.908392	-1.995346	0.659534

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	1.491144
B1	F4	1.394890
B1	F2	1.396834
B1	F3	1.395774
O5	H6	1.078271
O5	H7	1.034524
H8	O16	0.962897
H9	O18	0.986147
O10	H11	0.982328
O10	H14	0.976588
O12	H15	0.986765
O12	H13	0.991608
O16	H17	0.980043
O18	H19	0.962695
O20	H21	0.962586
O20	H22	0.973413
O23	H25	0.963768
O23	H24	0.962874
O26	H28	0.963337
O26	H27	0.964742

Solvation input


CPCM Dielectric	-0.07352166Eh
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	-934.31571351	Eh
Nuclear Repulsion	940.58424493	Eh
Electronic Energy	-1874.89995845	Eh
One Electron Energy	-3169.30868873	Eh
Two Electron Energy	1294.40873028	Eh
Potential Energy	-1862.82366246	Eh
Kinetic Energy	928.50794895	Eh
Virial Ratio	2.00625494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71577	5.54276	-2.17301
y	14.91823	-14.85158	0.06665
z	2.71137	-2.93321	-0.22184
μ [Debye]			5.55465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31571351	Eh
Dispersion correction	-0.01162765	Eh
Final Single Point Energy	-934.23067923	Eh
CPCM Dielectric	-0.07352166	Eh
Nuclear Repulsion	940.58424493	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF1_orca
B	0.604192	-1.415411	-0.092790
F	0.236053	-0.643061	-1.196465
F	-0.293611	-2.472103	0.070134
F	1.894270	-1.916254	-0.277875
O	0.605730	-0.596294	1.154102
H	1.273192	0.249207	1.114038
H	-0.316754	-0.250101	1.467588
H	0.826349	2.303549	-1.543329
H	-2.218232	1.762650	-0.583316
O	-1.624948	0.315953	1.923501
H	-1.719431	1.128532	1.380620
O	2.109148	1.337822	1.008668
H	1.650144	1.941268	0.368166
H	-2.284130	-0.297681	1.544182
H	2.902723	0.998014	0.531542
O	0.760842	2.846607	-0.749942
H	-0.168793	2.734770	-0.459336
O	-1.803663	2.352711	0.090976
H	-2.415584	3.086264	0.212643
O	-2.825293	0.529816	-1.627614
H	-2.006822	0.190391	-2.006901
H	-3.086794	-0.157121	-0.988913
O	4.162917	0.178613	-0.352807
H	4.764095	-0.161609	0.320356
H	3.648453	-0.593943	-0.616396
O	-3.187803	-1.413478	0.395140
H	-2.468209	-2.026678	0.205053
H	-3.928493	-1.967307	0.664474

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	1.491876
B1	F4	1.396210
B1	F2	1.396477
B1	F3	1.396135
O5	H6	1.077953
O5	H7	1.033973
H8	O16	0.963673
H9	O18	0.987274
O10	H11	0.981800
O10	H14	0.977216
O12	H15	0.986347
O12	H13	0.992509
O16	H17	0.980398
O18	H19	0.962990
O20	H21	0.963827
O20	H22	0.973758
O23	H25	0.964881
O23	H24	0.964528
O26	H28	0.963270
O26	H27	0.964346

Solvation input


CPCM Dielectric	-0.07375984Eh
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	-934.31575187	Eh
Nuclear Repulsion	940.50870326	Eh
Electronic Energy	-1874.82445513	Eh
One Electron Energy	-3169.21400395	Eh
Two Electron Energy	1294.38954882	Eh
Potential Energy	-1862.81081399	Eh
Kinetic Energy	928.49506211	Eh
Virial Ratio	2.00626895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.77261	5.54304	-2.22956
y	14.91550	-14.85297	0.06253
z	2.72259	-2.94653	-0.22394
μ [Debye]			5.69783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31575187	Eh
Dispersion correction	-0.01162408	Eh
Final Single Point Energy	-934.23074002	Eh
CPCM Dielectric	-0.07375984	Eh
Nuclear Repulsion	940.50870326	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF1_orca
B	0.610204	-1.415312	-0.093699
F	0.239023	-0.641227	-1.194554
F	-0.284665	-2.474061	0.069224
F	1.901497	-1.913928	-0.281164
O	0.612784	-0.597967	1.155008
H	1.278190	0.248030	1.114458
H	-0.310388	-0.252868	1.466758
H	0.820722	2.305399	-1.546522
H	-2.222067	1.758504	-0.582254
O	-1.622115	0.309758	1.919766
H	-1.717532	1.123635	1.379253
O	2.112210	1.340766	1.006011
H	1.648248	1.941344	0.365467
H	-2.279708	-0.303737	1.536450
H	2.904192	1.002339	0.525800
O	0.755486	2.841815	-0.748994
H	-0.174399	2.729028	-0.458136
O	-1.805569	2.351298	0.089905
H	-2.418186	3.084229	0.211798
O	-2.824093	0.532880	-1.623799
H	-2.006497	0.194559	-2.005723
H	-3.083585	-0.155153	-0.984848
O	4.170088	0.178610	-0.351641
H	4.767793	-0.154710	0.327562
H	3.656646	-0.596486	-0.609515
O	-3.195366	-1.408444	0.394739
H	-2.492804	-2.042042	0.206191
H	-3.950606	-1.941128	0.667969

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	1.492424
B1	F4	1.396853
B1	F2	1.396017
B1	F3	1.395809
O5	H6	1.077089
O5	H7	1.033696
H8	O16	0.963353
H9	O18	0.988268
O10	H11	0.981659
O10	H14	0.977617
O12	H15	0.986089
O12	H13	0.993102
O16	H17	0.980819
O18	H19	0.962988
O20	H21	0.963738
O20	H22	0.974158
O23	H25	0.964829
O23	H24	0.964194
O26	H28	0.963740
O26	H27	0.964671

Solvation input


CPCM Dielectric	-0.07404151Eh
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	-934.31572873	Eh
Nuclear Repulsion	940.35917975	Eh
Electronic Energy	-1874.67490848	Eh
One Electron Energy	-3168.94536976	Eh
Two Electron Energy	1294.27046128	Eh
Potential Energy	-1862.80796592	Eh
Kinetic Energy	928.49223718	Eh
Virial Ratio	2.00627199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85191	5.55999	-2.29192
y	14.91430	-14.85847	0.05583
z	2.73293	-2.95378	-0.22085
μ [Debye]			5.85430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31572873	Eh
Dispersion correction	-0.01161907	Eh
Final Single Point Energy	-934.23077574	Eh
CPCM Dielectric	-0.07404151	Eh
Nuclear Repulsion	940.35917975	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF1_orca
B	0.642716	-1.416569	-0.097420
F	0.257586	-0.636678	-1.187100
F	-0.236936	-2.484738	0.065922
F	1.940808	-1.899818	-0.294593
O	0.645911	-0.606137	1.158863
H	1.298623	0.243936	1.114623
H	-0.281667	-0.267971	1.462298
H	0.793122	2.315775	-1.559460
H	-2.229823	1.745438	-0.583308
O	-1.608671	0.278048	1.902157
H	-1.706458	1.100191	1.375507
O	2.123517	1.355316	0.990350
H	1.645085	1.938838	0.341482
H	-2.260990	-0.332031	1.500704
H	2.915073	1.019543	0.509754
O	0.728679	2.823992	-0.744295
H	-0.202118	2.705360	-0.452925
O	-1.815491	2.344566	0.090261
H	-2.431168	3.075192	0.209306
O	-2.820966	0.546406	-1.604450
H	-2.008606	0.213403	-2.000799
H	-3.072615	-0.148900	-0.967883
O	4.202477	0.179187	-0.346669
H	4.786929	-0.120794	0.358701
H	3.694044	-0.608264	-0.575451
O	-3.234772	-1.386104	0.393325
H	-2.615086	-2.116644	0.213425
H	-4.059925	-1.815407	0.683259

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	1.495011
B1	F4	1.399089
B1	F2	1.394259
B1	F3	1.393360
O5	H6	1.072667
O5	H7	1.032875
H8	O16	0.962773
H9	O18	0.992129
O10	H11	0.981245
O10	H14	0.979225
O12	H15	0.985026
O12	H13	0.995201
O16	H17	0.982524
O18	H19	0.962831
O20	H21	0.963282
O20	H22	0.975702
O23	H25	0.964844
O23	H24	0.963908
O26	H28	0.974290
O26	H27	0.974712

Solvation input


CPCM Dielectric	-0.07561188Eh
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	-934.31528218	Eh
Nuclear Repulsion	939.34314238	Eh
Electronic Energy	-1873.65842457	Eh
One Electron Energy	-3167.10315287	Eh
Two Electron Energy	1293.44472830	Eh
Potential Energy	-1862.77131982	Eh
Kinetic Energy	928.45603764	Eh
Virial Ratio	2.00631074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25557	5.68231	-2.57325
y	14.91781	-14.89135	0.02646
z	2.77027	-2.98474	-0.21448
μ [Debye]			6.56372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31528218	Eh
Dispersion correction	-0.01158445	Eh
Final Single Point Energy	-934.23054536	Eh
CPCM Dielectric	-0.07561188	Eh
Nuclear Repulsion	939.34314238	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF1_orca
B	0.627256	-1.416752	-0.095033
F	0.250381	-0.641439	-1.192011
F	-0.259971	-2.479606	0.068536
F	1.922079	-1.906437	-0.285743
O	0.628513	-0.602084	1.156821
H	1.286718	0.246364	1.113853
H	-0.297211	-0.260927	1.464720
H	0.807701	2.307779	-1.550888
H	-2.224892	1.753417	-0.582162
O	-1.616258	0.293610	1.910726
H	-1.711850	1.112199	1.377565
O	2.116811	1.347212	0.997094
H	1.646647	1.940524	0.353504
H	-2.272931	-0.316966	1.519970
H	2.909219	1.010014	0.517628
O	0.743179	2.834608	-0.748196
H	-0.187068	2.719826	-0.456641
O	-1.809770	2.348558	0.091152
H	-2.422877	3.081071	0.211303
O	-2.823772	0.538788	-1.615439
H	-2.008741	0.202118	-2.002094
H	-3.081621	-0.151560	-0.977306
O	4.186673	0.178918	-0.347706
H	4.778252	-0.141853	0.340643
H	3.673789	-0.599589	-0.593083
O	-3.222634	-1.397407	0.395540
H	-2.549768	-2.060810	0.209943
H	-3.998442	-1.894442	0.672848

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	1.493594
B1	F4	1.397401
B1	F2	1.395172
B1	F3	1.394125
O5	H6	1.074683
O5	H7	1.033516
H8	O16	0.962303
H9	O18	0.989884
O10	H11	0.981573
O10	H14	0.978117
O12	H15	0.985647
O12	H13	0.993620
O16	H17	0.981600
O18	H19	0.962763
O20	H21	0.962873
O20	H22	0.974823
O23	H25	0.964019
O23	H24	0.962644
O26	H28	0.962196
O26	H27	0.962963

Solvation input


CPCM Dielectric	-0.07475250Eh
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	-934.31551913	Eh
Nuclear Repulsion	939.74123891	Eh
Electronic Energy	-1874.05675805	Eh
One Electron Energy	-3167.74513763	Eh
Two Electron Energy	1293.68837959	Eh
Potential Energy	-1862.82090196	Eh
Kinetic Energy	928.50538283	Eh
Virial Ratio	2.00625751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05018	5.63731	-2.41287
y	14.92393	-14.87893	0.04499
z	2.74545	-2.96310	-0.21765
μ [Debye]			6.15899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31551913	Eh
Dispersion correction	-0.01160008	Eh
Final Single Point Energy	-934.23079975	Eh
CPCM Dielectric	-0.0747525	Eh
Nuclear Repulsion	939.74123891	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF1_orca
B	0.636743	-1.418637	-0.095544
F	0.257295	-0.643289	-1.191377
F	-0.246606	-2.483404	0.068416
F	1.933634	-1.903071	-0.287017
O	0.636178	-0.604244	1.157302
H	1.290771	0.245488	1.112876
H	-0.291089	-0.265407	1.463143
H	0.800485	2.309053	-1.554268
H	-2.227153	1.751643	-0.579647
O	-1.612755	0.285442	1.906346
H	-1.709199	1.106348	1.377091
O	2.119168	1.350302	0.992167
H	1.644924	1.941236	0.349195
H	-2.270012	-0.323346	1.513687
H	2.911567	1.014880	0.511929
O	0.737506	2.832034	-0.749025
H	-0.192600	2.716675	-0.456189
O	-1.811201	2.347693	0.093087
H	-2.423799	3.080607	0.213052
O	-2.823395	0.541095	-1.612418
H	-2.009557	0.203709	-2.000651
H	-3.082344	-0.149509	-0.974796
O	4.195377	0.179341	-0.346524
H	4.783747	-0.133674	0.348242
H	3.682321	-0.601479	-0.584110
O	-3.234365	-1.392252	0.394992
H	-2.581080	-2.076533	0.210117
H	-4.025193	-1.865564	0.675478

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	1.494276
B1	F4	1.397592
B1	F2	1.394989
B1	F3	1.393168
O5	H6	1.073550
O5	H7	1.033525
H8	O16	0.962233
H9	O18	0.990385
O10	H11	0.981478
O10	H14	0.978157
O12	H15	0.985410
O12	H13	0.993742
O16	H17	0.981915
O18	H19	0.962721
O20	H21	0.962749
O20	H22	0.974962
O23	H25	0.964030
O23	H24	0.962734
O26	H28	0.963382
O26	H27	0.963950

Solvation input


CPCM Dielectric	-0.07511513Eh
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	-934.31540172	Eh
Nuclear Repulsion	939.28757767	Eh
Electronic Energy	-1873.60297939	Eh
One Electron Energy	-3166.88162615	Eh
Two Electron Energy	1293.27864675	Eh
Potential Energy	-1862.82064627	Eh
Kinetic Energy	928.50524455	Eh
Virial Ratio	2.00625754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.16864	5.68212	-2.48653
y	14.93951	-14.89477	0.04473
z	2.75585	-2.96236	-0.20651
μ [Debye]			6.34302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31540172	Eh
Dispersion correction	-0.01158512	Eh
Final Single Point Energy	-934.23080704	Eh
CPCM Dielectric	-0.07511513	Eh
Nuclear Repulsion	939.28757767	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF1_orca
B	0.636743	-1.418637	-0.095544
F	0.257295	-0.643289	-1.191377
F	-0.246606	-2.483404	0.068416
F	1.933634	-1.903071	-0.287017
O	0.636178	-0.604244	1.157302
H	1.290771	0.245488	1.112876
H	-0.291089	-0.265407	1.463143
H	0.800485	2.309053	-1.554268
H	-2.227153	1.751643	-0.579647
O	-1.612755	0.285442	1.906346
H	-1.709199	1.106348	1.377091
O	2.119168	1.350302	0.992167
H	1.644924	1.941236	0.349195
H	-2.270012	-0.323346	1.513687
H	2.911567	1.014880	0.511929
O	0.737506	2.832034	-0.749025
H	-0.192600	2.716675	-0.456189
O	-1.811201	2.347693	0.093087
H	-2.423799	3.080607	0.213052
O	-2.823395	0.541095	-1.612418
H	-2.009557	0.203709	-2.000651
H	-3.082344	-0.149509	-0.974796
O	4.195377	0.179341	-0.346524
H	4.783747	-0.133674	0.348242
H	3.682321	-0.601479	-0.584110
O	-3.234365	-1.392252	0.394992
H	-2.581080	-2.076533	0.210117
H	-4.025193	-1.865564	0.675478

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	1.494276
B1	F4	1.397592
B1	F2	1.394989
B1	F3	1.393168
O5	H6	1.073550
O5	H7	1.033525
H8	O16	0.962233
H9	O18	0.990385
O10	H11	0.981478
O10	H14	0.978157
O12	H15	0.985410
O12	H13	0.993742
O16	H17	0.981915
O18	H19	0.962721
O20	H21	0.962749
O20	H22	0.974962
O23	H25	0.964030
O23	H24	0.962734
O26	H28	0.963382
O26	H27	0.963950

Solvation input


CPCM Dielectric	-0.07511549Eh
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	-934.31538423	Eh
Nuclear Repulsion	939.28757767	Eh
Electronic Energy	-1873.60296190	Eh
One Electron Energy	-3166.88066768	Eh
Two Electron Energy	1293.27770578	Eh
Potential Energy	-1862.81944854	Eh
Kinetic Energy	928.50406431	Eh
Virial Ratio	2.00625880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.16864	5.68181	-2.48683
y	14.93951	-14.89493	0.04458
z	2.75585	-2.96235	-0.20649
μ [Debye]			6.34378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31538423	Eh
Dispersion correction	-0.01158512	Eh
Final Single Point Energy	-934.23078954	Eh
CPCM Dielectric	-0.07511549	Eh
Nuclear Repulsion	939.28757767	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495825
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