/8H2O/8h2O-BF3/water CONF93

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.992207	-1.077845	0.809659
F	2.312175	-0.767733	0.495130
F	0.274555	-1.381996	-0.350306
F	0.935228	-2.163805	1.678498
O	0.400675	0.106434	1.513194
H	0.717622	1.027400	1.179842
H	-0.663876	0.098388	1.556234
H	1.573420	1.326842	-2.241425
H	-1.477556	-2.912504	1.954790
O	-2.056203	0.032437	1.578052
H	-2.339260	0.163054	0.634691
O	1.145147	2.393611	0.727970
H	0.385611	2.968774	0.874593
H	-2.252070	-0.909658	1.785410
H	1.225549	2.337252	-0.254877
O	1.155159	2.171357	-1.948925
H	1.627523	2.875553	-2.404967
O	-2.380321	-2.629305	2.132232
H	-2.460052	-2.690503	3.089543
O	-1.548959	2.577803	-1.898731
H	-0.588303	2.393343	-1.971063
H	-1.855514	2.669907	-2.809154
O	2.333812	-0.158504	-2.632127
H	1.611850	-0.787851	-2.739219
H	2.717467	-0.401519	-1.782363
O	-2.711127	0.336863	-0.989037
H	-2.282516	1.163472	-1.322632
H	-2.213067	-0.378274	-1.396956

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	1.499129
B1	F2	1.391910
B1	F4	1.391918
B1	F3	1.397516
O5	H6	1.029445
O5	H7	1.065451
H8	O16	0.986764
H9	O18	0.962638
O10	H14	0.984329
O10	H11	0.993535
O12	H13	0.963953
O12	H15	0.987739
O16	H17	0.962805
O18	H19	0.962573
O20	H21	0.980876
O20	H22	0.965054
O23	H25	0.963507
O23	H24	0.963730
O26	H27	0.989078
O26	H28	0.962228

Solvation input


CPCM Dielectric	-0.08135724Eh
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	-934.30657618	Eh
Nuclear Repulsion	923.46492819	Eh
Electronic Energy	-1857.77150437	Eh
One Electron Energy	-3135.57660768	Eh
Two Electron Energy	1277.80510331	Eh
Potential Energy	-1862.84365003	Eh
Kinetic Energy	928.53707385	Eh
Virial Ratio	2.00621354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.64906	10.43010	-0.21895
y	13.67293	-12.12099	1.55194
z	-8.53322	6.29953	-2.23368
μ [Debye]			6.93581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30657618	Eh
Dispersion correction	-0.01087856	Eh
Final Single Point Energy	-934.2277121	Eh
CPCM Dielectric	-0.08135724	Eh
Nuclear Repulsion	923.46492819	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.989198	-1.079399	0.807829
F	2.310440	-0.776989	0.490205
F	0.268863	-1.379592	-0.349725
F	0.931963	-2.161884	1.680622
O	0.398538	0.105166	1.508682
H	0.711935	1.026922	1.174890
H	-0.667447	0.096684	1.556116
H	1.575380	1.328111	-2.241882
H	-1.472296	-2.913447	1.955162
O	-2.060113	0.032269	1.580612
H	-2.341104	0.159447	0.635967
O	1.146615	2.391770	0.725354
H	0.393760	2.972929	0.883648
H	-2.253255	-0.910419	1.788773
H	1.217493	2.342399	-0.258407
O	1.157938	2.174297	-1.952055
H	1.634930	2.876686	-2.406312
O	-2.375843	-2.630695	2.132095
H	-2.455118	-2.689164	3.089937
O	-1.549727	2.576030	-1.902621
H	-0.588275	2.401833	-1.972982
H	-1.851040	2.668168	-2.811859
O	2.329799	-0.158182	-2.627787
H	1.606133	-0.785132	-2.734581
H	2.714839	-0.400370	-1.778075
O	-2.707451	0.334118	-0.988064
H	-2.280223	1.160461	-1.321037
H	-2.206776	-0.379019	-1.396422

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	1.497754
B1	F2	1.392127
B1	F4	1.391696
B1	F3	1.396041
O5	H6	1.029208
O5	H7	1.067074
H8	O16	0.987060
H9	O18	0.963146
O10	H14	0.984528
O10	H11	0.993722
O12	H13	0.964154
O12	H15	0.987546
O16	H17	0.962923
O18	H19	0.962894
O20	H21	0.979635
O20	H22	0.962285
O23	H25	0.963806
O23	H24	0.963413
O26	H27	0.988047
O26	H28	0.962287

Solvation input


CPCM Dielectric	-0.08123239Eh
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	-934.30676369	Eh
Nuclear Repulsion	923.74471146	Eh
Electronic Energy	-1858.05147515	Eh
One Electron Energy	-3136.14094888	Eh
Two Electron Energy	1278.08947373	Eh
Potential Energy	-1862.85549924	Eh
Kinetic Energy	928.54873556	Eh
Virial Ratio	2.00620110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.61465	10.40127	-0.21338
y	13.70077	-12.13086	1.56992
z	-8.51160	6.29566	-2.21595
μ [Debye]			6.92405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30676369	Eh
Dispersion correction	-0.01088326	Eh
Final Single Point Energy	-934.22781927	Eh
CPCM Dielectric	-0.08123239	Eh
Nuclear Repulsion	923.74471146	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.983638	-1.082787	0.806117
F	2.307414	-0.789333	0.488525
F	0.264384	-1.381875	-0.350843
F	0.924089	-2.161579	1.683265
O	0.395752	0.103625	1.503448
H	0.709025	1.026134	1.172188
H	-0.671626	0.096966	1.552851
H	1.578948	1.332965	-2.243010
H	-1.464481	-2.913574	1.955466
O	-2.063358	0.031522	1.584784
H	-2.343055	0.159823	0.639658
O	1.145335	2.391293	0.722699
H	0.395836	2.975817	0.883862
H	-2.253620	-0.912787	1.789380
H	1.214962	2.342302	-0.261143
O	1.163034	2.181175	-1.955317
H	1.644027	2.881536	-2.408561
O	-2.368663	-2.632311	2.132955
H	-2.446662	-2.689676	3.091109
O	-1.549123	2.577776	-1.906903
H	-0.588465	2.404016	-1.974330
H	-1.845772	2.665713	-2.816897
O	2.323372	-0.156369	-2.621222
H	1.597231	-0.780017	-2.728964
H	2.708008	-0.398518	-1.771214
O	-2.702810	0.332228	-0.985390
H	-2.277763	1.158282	-1.319733
H	-2.200511	-0.379348	-1.394666

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	1.496481
B1	F2	1.392610
B1	F4	1.391663
B1	F3	1.394753
O5	H6	1.029027
O5	H7	1.068541
H8	O16	0.987528
H9	O18	0.963409
O10	H14	0.984773
O10	H11	0.993959
O12	H15	0.987519
O12	H13	0.964049
O16	H17	0.962959
O18	H19	0.963034
O20	H21	0.978572
O20	H22	0.961157
O23	H25	0.963896
O23	H24	0.963237
O26	H27	0.987327
O26	H28	0.962368

Solvation input


CPCM Dielectric	-0.08105861Eh
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	-934.30688399	Eh
Nuclear Repulsion	923.97960346	Eh
Electronic Energy	-1858.28648746	Eh
One Electron Energy	-3136.59498750	Eh
Two Electron Energy	1278.30850004	Eh
Potential Energy	-1862.85888412	Eh
Kinetic Energy	928.55200013	Eh
Virial Ratio	2.00619770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.56504	10.35376	-0.21127
y	13.74187	-12.16541	1.57646
z	-8.50529	6.29081	-2.21449
μ [Debye]			6.93021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30688399	Eh
Dispersion correction	-0.01089114	Eh
Final Single Point Energy	-934.22785304	Eh
CPCM Dielectric	-0.08105861	Eh
Nuclear Repulsion	923.97960346	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.970673	-1.093983	0.804052
F	2.299429	-0.817692	0.485319
F	0.252532	-1.396027	-0.350552
F	0.904771	-2.164225	1.692036
O	0.390273	0.099529	1.491016
H	0.699589	1.021962	1.157457
H	-0.679237	0.093250	1.552575
H	1.585712	1.344356	-2.243671
H	-1.444584	-2.910079	1.956221
O	-2.067898	0.031155	1.589794
H	-2.346747	0.152066	0.642983
O	1.143199	2.388440	0.715252
H	0.404544	2.982676	0.891246
H	-2.253550	-0.913744	1.798646
H	1.207634	2.352298	-0.269715
O	1.175261	2.198539	-1.962894
H	1.667979	2.892703	-2.413333
O	-2.350711	-2.634671	2.134129
H	-2.426859	-2.691054	3.092572
O	-1.548073	2.580235	-1.918295
H	-0.585915	2.419857	-1.981559
H	-1.838726	2.661555	-2.830704
O	2.307371	-0.151834	-2.605355
H	1.574489	-0.767315	-2.713522
H	2.688972	-0.393480	-1.753875
O	-2.693367	0.327335	-0.982623
H	-2.270949	1.152906	-1.317949
H	-2.186723	-0.381741	-1.391093

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	1.494408
B1	F2	1.394102
B1	F4	1.392220
B1	F3	1.392863
O5	H6	1.028504
O5	H7	1.071299
H8	O16	0.988400
H9	O18	0.963622
O10	H14	0.985353
O10	H11	0.994398
O12	H15	0.987734
O12	H13	0.964210
O16	H17	0.963084
O18	H19	0.963115
O20	H21	0.977482
O20	H22	0.961032
O23	H25	0.963862
O23	H24	0.963137
O26	H27	0.986128
O26	H28	0.962458

Solvation input


CPCM Dielectric	-0.08064281Eh
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	-934.30710152	Eh
Nuclear Repulsion	924.38620264	Eh
Electronic Energy	-1858.69330416	Eh
One Electron Energy	-3137.39272249	Eh
Two Electron Energy	1278.69941833	Eh
Potential Energy	-1862.85632125	Eh
Kinetic Energy	928.54921973	Eh
Virial Ratio	2.00620094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.44644	10.24022	-0.20622
y	13.87844	-12.26765	1.61079
z	-8.49287	6.30050	-2.19236
μ [Debye]			6.93479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30710152	Eh
Dispersion correction	-0.01090505	Eh
Final Single Point Energy	-934.22786996	Eh
CPCM Dielectric	-0.08064281	Eh
Nuclear Repulsion	924.38620264	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.965179	-1.101178	0.805342
F	2.297549	-0.833643	0.491240
F	0.250264	-1.404036	-0.351143
F	0.888464	-2.168449	1.696986
O	0.388697	0.097378	1.486060
H	0.700473	1.018429	1.151554
H	-0.681513	0.093725	1.548813
H	1.586386	1.351218	-2.243022
H	-1.433835	-2.904830	1.956869
O	-2.067550	0.029322	1.591488
H	-2.346180	0.154584	0.645096
O	1.142051	2.386134	0.710654
H	0.407802	2.983629	0.893293
H	-2.251414	-0.917073	1.795749
H	1.204975	2.357124	-0.274749
O	1.179251	2.208749	-1.966812
H	1.679927	2.899257	-2.414194
O	-2.342117	-2.637264	2.135927
H	-2.415657	-2.691829	3.094633
O	-1.548491	2.581530	-1.924997
H	-0.584735	2.428504	-1.984536
H	-1.836953	2.656562	-2.839291
O	2.299551	-0.148768	-2.597527
H	1.562065	-0.758820	-2.706059
H	2.676747	-0.391595	-1.744455
O	-2.690129	0.325423	-0.981601
H	-2.270486	1.151748	-1.318351
H	-2.181253	-0.382797	-1.388810

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	1.494070
B1	F2	1.394792
B1	F4	1.392832
B1	F3	1.392941
O5	H6	1.028316
O5	H7	1.072054
H8	O16	0.988641
H9	O18	0.963654
O10	H14	0.985491
O10	H11	0.994476
O12	H15	0.987836
O12	H13	0.964095
O16	H17	0.963135
O18	H19	0.963069
O20	H21	0.977644
O20	H22	0.961652
O23	H25	0.963833
O23	H24	0.963238
O26	H27	0.986060
O26	H28	0.962471

Solvation input


CPCM Dielectric	-0.08042227Eh
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	-934.30722818	Eh
Nuclear Repulsion	924.44338883	Eh
Electronic Energy	-1858.75061701	Eh
One Electron Energy	-3137.48245765	Eh
Two Electron Energy	1278.73184063	Eh
Potential Energy	-1862.85172574	Eh
Kinetic Energy	928.54449756	Eh
Virial Ratio	2.00620620

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.38501	10.19136	-0.19365
y	13.96821	-12.32697	1.64124
z	-8.51138	6.32133	-2.19005
μ [Debye]			6.97374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30722818	Eh
Dispersion correction	-0.01091187	Eh
Final Single Point Energy	-934.22789167	Eh
CPCM Dielectric	-0.08042227	Eh
Nuclear Repulsion	924.44338883	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.953153	-1.122245	0.811297
F	2.295497	-0.877050	0.515804
F	0.250164	-1.424495	-0.354209
F	0.840931	-2.185768	1.707205
O	0.387005	0.090137	1.475790
H	0.705523	1.006715	1.135587
H	-0.684674	0.092341	1.542706
H	1.584619	1.373418	-2.240821
H	-1.402679	-2.884473	1.959527
O	-2.064212	0.026501	1.590476
H	-2.345679	0.153931	0.645134
O	1.140526	2.377916	0.699028
H	0.414860	2.980727	0.894771
H	-2.245672	-0.920551	1.794628
H	1.202215	2.364513	-0.287054
O	1.185261	2.238755	-1.976699
H	1.707946	2.920064	-2.413520
O	-2.318010	-2.641869	2.140515
H	-2.386160	-2.692939	3.099725
O	-1.550333	2.586780	-1.944993
H	-0.582989	2.449640	-1.994568
H	-1.835214	2.638903	-2.863815
O	2.277929	-0.139153	-2.575855
H	1.528177	-0.734493	-2.685725
H	2.642005	-0.386938	-1.718407
O	-2.683850	0.325332	-0.982928
H	-2.266072	1.151461	-1.322174
H	-2.171284	-0.384068	-1.383314

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	1.493969
B1	F2	1.396182
B1	F4	1.395108
B1	F3	1.394257
O5	H6	1.028254
O5	H7	1.073768
H8	O16	0.988967
H9	O18	0.964077
O10	H14	0.985654
O10	H11	0.994552
O12	H15	0.988101
O12	H13	0.963477
O16	H17	0.963428
O18	H19	0.962983
O20	H21	0.978274
O20	H22	0.963384
O23	H25	0.963932
O23	H24	0.963654
O26	H27	0.985959
O26	H28	0.962435

Solvation input


CPCM Dielectric	-0.07992423Eh
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	-934.30756259	Eh
Nuclear Repulsion	924.46423806	Eh
Electronic Energy	-1858.77180064	Eh
One Electron Energy	-3137.44186518	Eh
Two Electron Energy	1278.67006454	Eh
Potential Energy	-1862.83495538	Eh
Kinetic Energy	928.52739280	Eh
Virial Ratio	2.00622509

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.23948	10.08404	-0.15544
y	14.20836	-12.49837	1.70999
z	-8.56649	6.39313	-2.17336
μ [Debye]			7.04024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30756259	Eh
Dispersion correction	-0.01093008	Eh
Final Single Point Energy	-934.22790503	Eh
CPCM Dielectric	-0.07992423	Eh
Nuclear Repulsion	924.46423806	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.958325	-1.119857	0.811607
F	2.298274	-0.866955	0.518675
F	0.256187	-1.418486	-0.356132
F	0.848356	-2.189670	1.699297
O	0.389664	0.088741	1.481682
H	0.708009	1.005629	1.140920
H	-0.681329	0.090160	1.545787
H	1.582695	1.372241	-2.241056
H	-1.407739	-2.882699	1.962162
O	-2.062182	0.027980	1.587544
H	-2.343292	0.157399	0.642553
O	1.141513	2.376540	0.702204
H	0.410612	2.974397	0.892105
H	-2.247488	-0.917955	1.791774
H	1.206066	2.359829	-0.283469
O	1.180122	2.234094	-1.973551
H	1.696927	2.918628	-2.410862
O	-2.322601	-2.638943	2.141599
H	-2.392791	-2.690009	3.100605
O	-1.550226	2.584546	-1.943100
H	-0.583742	2.443664	-1.997000
H	-1.839256	2.641133	-2.859702
O	2.281839	-0.139901	-2.579180
H	1.535581	-0.739150	-2.688363
H	2.647957	-0.387129	-1.722571
O	-2.687191	0.327980	-0.985064
H	-2.268166	1.153800	-1.324608
H	-2.177135	-0.382906	-1.385803

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	1.494351
B1	F2	1.394716
B1	F4	1.394484
B1	F3	1.394916
O5	H6	1.028662
O5	H7	1.072911
H8	O16	0.988137
H9	O18	0.963632
O10	H14	0.985313
O10	H11	0.994374
O12	H15	0.987926
O12	H13	0.963178
O16	H17	0.962764
O18	H19	0.962926
O20	H21	0.978184
O20	H22	0.962756
O23	H25	0.963817
O23	H24	0.963287
O26	H27	0.986332
O26	H28	0.962345

Solvation input


CPCM Dielectric	-0.07997885Eh
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	-934.30755655	Eh
Nuclear Repulsion	924.46259867	Eh
Electronic Energy	-1858.77015522	Eh
One Electron Energy	-3137.44548452	Eh
Two Electron Energy	1278.67532930	Eh
Potential Energy	-1862.84577486	Eh
Kinetic Energy	928.53821832	Eh
Virial Ratio	2.00621336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.29134	10.12772	-0.16362
y	14.17414	-12.47165	1.70250
z	-8.55926	6.38208	-2.17718
μ [Debye]			7.03732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30755655	Eh
Dispersion correction	-0.01092603	Eh
Final Single Point Energy	-934.227944	Eh
CPCM Dielectric	-0.07997885	Eh
Nuclear Repulsion	924.46259867	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.958794	-1.128550	0.812872
F	2.301240	-0.880612	0.532487
F	0.263779	-1.419432	-0.361854
F	0.834863	-2.204715	1.691623
O	0.391932	0.080591	1.483178
H	0.711725	0.996263	1.139349
H	-0.679645	0.084924	1.545708
H	1.577382	1.381963	-2.239883
H	-1.396458	-2.867939	1.968927
O	-2.059867	0.029632	1.584282
H	-2.341221	0.160260	0.639623
O	1.143070	2.367828	0.700634
H	0.412159	2.964692	0.895834
H	-2.248593	-0.915047	1.790033
H	1.205231	2.358384	-0.285565
O	1.175719	2.244584	-1.975429
H	1.699194	2.927522	-2.407046
O	-2.314947	-2.636676	2.146640
H	-2.385060	-2.684188	3.105859
O	-1.552713	2.584243	-1.954208
H	-0.585314	2.449149	-2.006232
H	-1.842077	2.631148	-2.870787
O	2.276383	-0.134998	-2.570329
H	1.527294	-0.730486	-2.679862
H	2.638315	-0.382931	-1.712156
O	-2.686713	0.331680	-0.988312
H	-2.267740	1.156732	-1.330070
H	-2.177779	-0.380876	-1.387385

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	1.494210
B1	F2	1.393646
B1	F4	1.394881
B1	F3	1.395579
O5	H6	1.029049
O5	H7	1.073409
H8	O16	0.987615
H9	O18	0.963684
O10	H14	0.985073
O10	H11	0.994286
O12	H15	0.988201
O12	H13	0.963629
O16	H17	0.962665
O18	H19	0.962951
O20	H21	0.978171
O20	H22	0.962314
O23	H25	0.963808
O23	H24	0.963191
O26	H27	0.986432
O26	H28	0.962294

Solvation input


CPCM Dielectric	-0.07989789Eh
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	-934.30773595	Eh
Nuclear Repulsion	924.48591043	Eh
Electronic Energy	-1858.79364638	Eh
One Electron Energy	-3137.45538172	Eh
Two Electron Energy	1278.66173533	Eh
Potential Energy	-1862.84565520	Eh
Kinetic Energy	928.53791925	Eh
Virial Ratio	2.00621387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.28742	10.13177	-0.15565
y	14.26784	-12.53092	1.73692
z	-8.55347	6.39001	-2.16346
μ [Debye]			7.06313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30773595	Eh
Dispersion correction	-0.01093072	Eh
Final Single Point Energy	-934.22796083	Eh
CPCM Dielectric	-0.07989789	Eh
Nuclear Repulsion	924.48591043	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF93_orca
B	0.958794	-1.128550	0.812872
F	2.301240	-0.880612	0.532487
F	0.263779	-1.419432	-0.361854
F	0.834863	-2.204715	1.691623
O	0.391932	0.080591	1.483178
H	0.711725	0.996263	1.139349
H	-0.679645	0.084924	1.545708
H	1.577382	1.381963	-2.239883
H	-1.396458	-2.867939	1.968927
O	-2.059867	0.029632	1.584282
H	-2.341221	0.160260	0.639623
O	1.143070	2.367828	0.700634
H	0.412159	2.964692	0.895834
H	-2.248593	-0.915047	1.790033
H	1.205231	2.358384	-0.285565
O	1.175719	2.244584	-1.975429
H	1.699194	2.927522	-2.407046
O	-2.314947	-2.636676	2.146640
H	-2.385060	-2.684188	3.105859
O	-1.552713	2.584243	-1.954208
H	-0.585314	2.449149	-2.006232
H	-1.842077	2.631148	-2.870787
O	2.276383	-0.134998	-2.570329
H	1.527294	-0.730486	-2.679862
H	2.638315	-0.382931	-1.712156
O	-2.686713	0.331680	-0.988312
H	-2.267740	1.156732	-1.330070
H	-2.177779	-0.380876	-1.387385

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	1.494210
B1	F2	1.393646
B1	F4	1.394881
B1	F3	1.395579
O5	H6	1.029049
O5	H7	1.073409
H8	O16	0.987615
H9	O18	0.963684
O10	H14	0.985073
O10	H11	0.994286
O12	H15	0.988201
O12	H13	0.963629
O16	H17	0.962665
O18	H19	0.962951
O20	H21	0.978171
O20	H22	0.962314
O23	H25	0.963808
O23	H24	0.963191
O26	H27	0.986432
O26	H28	0.962294

Solvation input


CPCM Dielectric	-0.07989787Eh
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	-934.30773785	Eh
Nuclear Repulsion	924.48591043	Eh
Electronic Energy	-1858.79364828	Eh
One Electron Energy	-3137.45561557	Eh
Two Electron Energy	1278.66196729	Eh
Potential Energy	-1862.84583306	Eh
Kinetic Energy	928.53809521	Eh
Virial Ratio	2.00621368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.28742	10.13183	-0.15558
y	14.26784	-12.53090	1.73694
z	-8.55347	6.38982	-2.16365
μ [Debye]			7.06352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30773785	Eh
Dispersion correction	-0.01093072	Eh
Final Single Point Energy	-934.22796273	Eh
CPCM Dielectric	-0.07989787	Eh
Nuclear Repulsion	924.48591043	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF93_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495959
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 )
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