/7H2O/7H2O-BF3/water CONF88

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.397390	1.743201	0.963345
H	1.010276	1.113898	1.501410
H	0.967322	2.169667	0.191343
H	1.283437	-0.349020	2.834150
O	1.521489	0.735739	-2.649083
H	1.562634	-0.028971	-2.063096
O	-1.411720	0.270423	-0.150898
H	-0.329576	1.178507	0.545010
H	0.560893	0.825122	-2.855031
H	-2.299138	0.517646	0.145428
O	1.904701	0.177952	2.268470
H	2.226109	-0.456187	1.606844
O	0.106076	-1.219204	3.677457
H	0.506707	-2.065530	3.887503
H	-0.491651	-1.407452	2.943805
O	1.724486	2.737447	-0.891817
H	2.644549	2.816969	-0.608694
H	1.719878	2.021360	-1.581718
O	-1.182160	0.979384	-2.941636
H	-1.350284	0.789124	-2.005238
H	-1.474533	0.189125	-3.400575
B	-1.160244	-1.171536	-0.056899
F	-1.447935	-1.652794	1.249869
F	-1.954808	-1.898314	-0.954788
F	0.189647	-1.393210	-0.355093

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	1.030129
O1	H3	1.050087
O1	H8	1.011120
H4	O11	0.991798
O5	H9	0.986483
O5	H6	0.964290
O7	H10	0.967698
O7	B22	1.466738
O11	H12	0.971177
O13	H15	0.964863
O13	H14	0.959631
O16	H17	0.965918
O16	H18	0.994367
O19	H21	0.959488
O19	H20	0.970209
B22	F23	1.421977
B22	F25	1.400095
B22	F24	1.402050

Solvation input


CPCM Dielectric	-0.07594231Eh
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	-858.02218102	Eh
Nuclear Repulsion	794.23252308	Eh
Electronic Energy	-1652.25470410	Eh
One Electron Energy	-2771.38066763	Eh
Two Electron Energy	1119.12596354	Eh
Potential Energy	-1710.68887927	Eh
Kinetic Energy	852.66669825	Eh
Virial Ratio	2.00628086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.93431	-9.47208	1.46223
y	13.03099	-12.77306	0.25793
z	0.98274	-0.00712	0.97563
μ [Debye]			4.51588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02218102	Eh
Dispersion correction	-0.00977297	Eh
Final Single Point Energy	-857.94877678	Eh
CPCM Dielectric	-0.07594231	Eh
Nuclear Repulsion	794.23252308	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.396136	1.749230	0.963259
H	1.012372	1.116282	1.494519
H	0.961546	2.179936	0.191049
H	1.278937	-0.350082	2.831189
O	1.521973	0.739484	-2.647012
H	1.569851	-0.024833	-2.062563
O	-1.404952	0.264314	-0.153225
H	-0.330527	1.184174	0.542532
H	0.561611	0.821629	-2.846488
H	-2.288653	0.512703	0.144262
O	1.896459	0.179741	2.265706
H	2.227114	-0.450265	1.613585
O	0.104801	-1.224203	3.674774
H	0.501004	-2.077685	3.877328
H	-0.498727	-1.404388	2.941809
O	1.726434	2.735511	-0.895103
H	2.645103	2.806990	-0.610450
H	1.717224	2.020191	-1.585499
O	-1.179123	0.980165	-2.939947
H	-1.353439	0.793825	-2.001927
H	-1.475753	0.187592	-3.397876
B	-1.158659	-1.175615	-0.055702
F	-1.428630	-1.647362	1.254661
F	-1.967195	-1.898600	-0.940248
F	0.188645	-1.395443	-0.358521

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	1.030828
O1	H3	1.049526
O1	H8	1.012096
H4	O11	0.990867
O5	H9	0.984293
O5	H6	0.963355
O7	H10	0.964947
O7	B22	1.464092
O11	H12	0.965144
O13	H15	0.966411
O13	H14	0.962516
O16	H17	0.964411
O16	H18	0.994190
O19	H21	0.962216
O19	H20	0.972106
B22	F23	1.418619
B22	F25	1.398303
B22	F24	1.399593

Solvation input


CPCM Dielectric	-0.07562177Eh
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	-858.02269028	Eh
Nuclear Repulsion	794.93489407	Eh
Electronic Energy	-1652.95758436	Eh
One Electron Energy	-2772.77570553	Eh
Two Electron Energy	1119.81812117	Eh
Potential Energy	-1710.71881594	Eh
Kinetic Energy	852.69612565	Eh
Virial Ratio	2.00624673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.91205	-9.46481	1.44724
y	13.03296	-12.79221	0.24075
z	0.94855	0.01346	0.96201
μ [Debye]			4.45934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02269028	Eh
Dispersion correction	-0.00978253	Eh
Final Single Point Energy	-857.94901373	Eh
CPCM Dielectric	-0.07562177	Eh
Nuclear Repulsion	794.93489407	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.395465	1.757128	0.961696
H	1.003451	1.118633	1.498300
H	0.968406	2.173118	0.188172
H	1.271911	-0.348587	2.829570
O	1.522671	0.743310	-2.645577
H	1.576129	-0.021220	-2.062408
O	-1.398075	0.262077	-0.154243
H	-0.331541	1.192304	0.540037
H	0.561771	0.821140	-2.840046
H	-2.280401	0.511030	0.142631
O	1.885963	0.185568	2.265219
H	2.228948	-0.440820	1.619513
O	0.101421	-1.232299	3.671109
H	0.492887	-2.092149	3.862093
H	-0.504078	-1.401426	2.935705
O	1.727381	2.734775	-0.900494
H	2.645486	2.801286	-0.615122
H	1.715482	2.017865	-1.589924
O	-1.178813	0.979379	-2.935177
H	-1.353856	0.791901	-1.996520
H	-1.477754	0.186237	-3.392958
B	-1.154511	-1.176655	-0.052671
F	-1.405187	-1.643416	1.261015
F	-1.978091	-1.896337	-0.922712
F	0.188521	-1.399720	-0.366954

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	1.032118
O1	H3	1.048641
O1	H8	1.012601
H4	O11	0.990391
O5	H9	0.983466
O5	H6	0.963042
O7	H10	0.963645
O7	B22	1.462734
O11	H12	0.962776
O13	H15	0.967498
O13	H14	0.963879
O16	H17	0.963731
O16	H18	0.994694
O19	H21	0.963329
O19	H20	0.973070
B22	F23	1.416501
B22	F25	1.397235
B22	F24	1.397568

Solvation input


CPCM Dielectric	-0.07563245Eh
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	-858.02301274	Eh
Nuclear Repulsion	795.63810928	Eh
Electronic Energy	-1653.66112202	Eh
One Electron Energy	-2774.15803700	Eh
Two Electron Energy	1120.49691498	Eh
Potential Energy	-1710.74226894	Eh
Kinetic Energy	852.71925620	Eh
Virial Ratio	2.00621982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.87823	-9.43632	1.44191
y	13.02021	-12.80757	0.21264
z	0.90923	0.03697	0.94620
μ [Debye]			4.41690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02301274	Eh
Dispersion correction	-0.00979747	Eh
Final Single Point Energy	-857.94904124	Eh
CPCM Dielectric	-0.07563245	Eh
Nuclear Repulsion	795.63810928	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.393650	1.764222	0.962986
H	1.009213	1.126876	1.494918
H	0.958813	2.186949	0.187875
H	1.262042	-0.347635	2.828261
O	1.522104	0.744622	-2.645630
H	1.580273	-0.020723	-2.063862
O	-1.392025	0.262385	-0.154329
H	-0.328961	1.193014	0.542218
H	0.560236	0.819823	-2.836826
H	-2.274986	0.511754	0.140358
O	1.875558	0.190930	2.267747
H	2.231640	-0.432467	1.625820
O	0.096234	-1.241131	3.667231
H	0.485946	-2.104118	3.847746
H	-0.507001	-1.401603	2.927436
O	1.730926	2.731300	-0.904811
H	2.648824	2.790718	-0.616830
H	1.715398	2.011829	-1.592889
O	-1.180448	0.977297	-2.929422
H	-1.352894	0.788088	-1.990374
H	-1.480703	0.184260	-3.386470
B	-1.149655	-1.176146	-0.050569
F	-1.386861	-1.640205	1.266075
F	-1.983641	-1.894118	-0.910459
F	0.189923	-1.402893	-0.375859

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	1.033479
O1	H3	1.048286
O1	H8	1.012665
H4	O11	0.990268
O5	H9	0.983566
O5	H6	0.963115
O7	H10	0.963663
O7	B22	1.462491
O11	H12	0.963062
O13	H15	0.967957
O13	H14	0.963954
O16	H17	0.963847
O16	H18	0.995656
O19	H21	0.963303
O19	H20	0.973318
B22	F23	1.416040
B22	F25	1.397031
B22	F24	1.396577

Solvation input


CPCM Dielectric	-0.07551153Eh
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	-858.02326221	Eh
Nuclear Repulsion	796.13566378	Eh
Electronic Energy	-1654.15892599	Eh
One Electron Energy	-2775.13965484	Eh
Two Electron Energy	1120.98072884	Eh
Potential Energy	-1710.74680140	Eh
Kinetic Energy	852.72353919	Eh
Virial Ratio	2.00621505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.84520	-9.40356	1.44163
y	13.01330	-12.81289	0.20041
z	0.87939	0.04810	0.92749
μ [Debye]			4.38686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02326221	Eh
Dispersion correction	-0.00980849	Eh
Final Single Point Energy	-857.94904433	Eh
CPCM Dielectric	-0.07551153	Eh
Nuclear Repulsion	796.13566378	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.393610	1.767864	0.963322
H	1.004740	1.128672	1.499709
H	0.962451	2.184760	0.188252
H	1.258432	-0.347528	2.828941
O	1.520480	0.744093	-2.646252
H	1.581135	-0.022333	-2.065880
O	-1.390307	0.264557	-0.152380
H	-0.329461	1.197765	0.542183
H	0.557992	0.817665	-2.837282
H	-2.275326	0.513091	0.138850
O	1.870929	0.195820	2.271530
H	2.233600	-0.424625	1.628908
O	0.093774	-1.246101	3.663768
H	0.484036	-2.108757	3.840803
H	-0.506882	-1.404209	2.921539
O	1.733390	2.729890	-0.906284
H	2.652097	2.785808	-0.619435
H	1.714650	2.010881	-1.595668
O	-1.182256	0.974901	-2.925456
H	-1.351651	0.786053	-1.985914
H	-1.483465	0.182008	-3.381127
B	-1.146874	-1.174450	-0.050405
F	-1.382873	-1.638957	1.267059
F	-1.980870	-1.893020	-0.909739
F	0.192268	-1.400886	-0.378644

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	1.034291
O1	H3	1.047910
O1	H8	1.012523
H4	O11	0.990498
O5	H9	0.984016
O5	H6	0.963286
O7	H10	0.964284
O7	B22	1.463010
O11	H12	0.964077
O13	H15	0.967827
O13	H14	0.963235
O16	H17	0.964070
O16	H18	0.996281
O19	H21	0.962830
O19	H20	0.973189
B22	F23	1.416748
B22	F25	1.397253
B22	F24	1.396548

Solvation input


CPCM Dielectric	-0.07548077Eh
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	-858.02330301	Eh
Nuclear Repulsion	796.34145663	Eh
Electronic Energy	-1654.36475964	Eh
One Electron Energy	-2775.54821887	Eh
Two Electron Energy	1121.18345923	Eh
Potential Energy	-1710.74315021	Eh
Kinetic Energy	852.71984720	Eh
Virial Ratio	2.00621946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82463	-9.38132	1.44332
y	12.99516	-12.80664	0.18852
z	0.87458	0.04410	0.91868
μ [Debye]			4.37506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02330301	Eh
Dispersion correction	-0.00981441	Eh
Final Single Point Energy	-857.94900759	Eh
CPCM Dielectric	-0.07548077	Eh
Nuclear Repulsion	796.34145663	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.395664	1.770024	0.964925
H	1.005125	1.131468	1.505404
H	0.965721	2.182715	0.189031
H	1.256837	-0.336802	2.835761
O	1.517954	0.738868	-2.649616
H	1.574532	-0.027228	-2.068397
O	-1.390315	0.269083	-0.149167
H	-0.328467	1.200488	0.545491
H	0.555269	0.819390	-2.840361
H	-2.278452	0.515876	0.137201
O	1.872332	0.200361	2.275107
H	2.223596	-0.424067	1.629445
O	0.094678	-1.250478	3.655758
H	0.486519	-2.110294	3.836170
H	-0.505810	-1.412300	2.914904
O	1.734307	2.726963	-0.909005
H	2.652359	2.788658	-0.620722
H	1.720387	2.002653	-1.593182
O	-1.184249	0.971097	-2.920452
H	-1.353298	0.784010	-1.980862
H	-1.484908	0.178531	-3.375419
B	-1.144022	-1.170909	-0.052067
F	-1.390393	-1.639208	1.263962
F	-1.969081	-1.891631	-0.919024
F	0.197360	-1.394405	-0.374394

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	1.035043
O1	H3	1.047516
O1	H8	1.012256
H4	O11	0.990813
O5	H9	0.984698
O5	H6	0.963286
O7	H10	0.965246
O7	B22	1.464126
O11	H12	0.964456
O13	H15	0.967283
O13	H14	0.961962
O16	H17	0.964227
O16	H18	0.996452
O19	H21	0.962056
O19	H20	0.972835
B22	F23	1.418427
B22	F25	1.397552
B22	F24	1.397060

Solvation input


CPCM Dielectric	-0.07525460Eh
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	-858.02340981	Eh
Nuclear Repulsion	796.52863719	Eh
Electronic Energy	-1654.55204700	Eh
One Electron Energy	-2775.91850353	Eh
Two Electron Energy	1121.36645653	Eh
Potential Energy	-1710.73644277	Eh
Kinetic Energy	852.71303296	Eh
Virial Ratio	2.00622762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.79129	-9.36479	1.42650
y	12.97482	-12.78563	0.18919
z	0.90195	0.03591	0.93786
μ [Debye]			4.36587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02340981	Eh
Dispersion correction	-0.00982151	Eh
Final Single Point Energy	-857.94907903	Eh
CPCM Dielectric	-0.0752546	Eh
Nuclear Repulsion	796.52863719	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.395238	1.772105	0.965306
H	1.005662	1.134017	1.505956
H	0.964550	2.184733	0.189213
H	1.254085	-0.338604	2.834847
O	1.517290	0.738561	-2.649315
H	1.576214	-0.027748	-2.068650
O	-1.389314	0.269291	-0.149424
H	-0.328092	1.201360	0.545929
H	0.554306	0.816546	-2.839020
H	-2.277197	0.515742	0.136870
O	1.868836	0.202936	2.277543
H	2.225463	-0.418512	1.632205
O	0.093645	-1.253430	3.654619
H	0.485229	-2.114953	3.830354
H	-0.506851	-1.410962	2.912325
O	1.735819	2.726054	-0.909590
H	2.654344	2.783485	-0.622050
H	1.718216	2.003550	-1.595625
O	-1.184464	0.970489	-2.918981
H	-1.352788	0.784093	-1.978875
H	-1.485981	0.177463	-3.373152
B	-1.142683	-1.170411	-0.051994
F	-1.385819	-1.638390	1.264684
F	-1.970182	-1.890987	-0.916450
F	0.198124	-1.393601	-0.376202

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	1.035411
O1	H3	1.047234
O1	H8	1.012340
H4	O11	0.990844
O5	H9	0.984585
O5	H6	0.963262
O7	H10	0.964903
O7	B22	1.463920
O11	H12	0.964283
O13	H15	0.967684
O13	H14	0.962519
O16	H17	0.964192
O16	H18	0.996477
O19	H21	0.962327
O19	H20	0.973075
B22	F23	1.418365
B22	F25	1.397386
B22	F24	1.396878

Solvation input


CPCM Dielectric	-0.07524578Eh
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	-858.02346489	Eh
Nuclear Repulsion	796.67737665	Eh
Electronic Energy	-1654.70084154	Eh
One Electron Energy	-2776.21088226	Eh
Two Electron Energy	1121.51004072	Eh
Potential Energy	-1710.73734817	Eh
Kinetic Energy	852.71388328	Eh
Virial Ratio	2.00622669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.78221	-9.35436	1.42785
y	12.96728	-12.78329	0.18399
z	0.89334	0.03622	0.92955
μ [Debye]			4.35582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02346489	Eh
Dispersion correction	-0.00982505	Eh
Final Single Point Energy	-857.94906216	Eh
CPCM Dielectric	-0.07524578	Eh
Nuclear Repulsion	796.67737665	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.395163	1.775357	0.966201
H	1.003622	1.136793	1.509317
H	0.966052	2.184282	0.189964
H	1.251339	-0.342687	2.833886
O	1.515338	0.735201	-2.649623
H	1.573556	-0.032114	-2.070369
O	-1.389418	0.270031	-0.147729
H	-0.329265	1.205964	0.546866
H	0.552267	0.814301	-2.837485
H	-2.278158	0.514489	0.135502
O	1.864521	0.206467	2.281782
H	2.226499	-0.410245	1.634838
O	0.091212	-1.255759	3.650978
H	0.487498	-2.115465	3.828339
H	-0.503955	-1.416248	2.904770
O	1.738075	2.723014	-0.911099
H	2.657194	2.780891	-0.626105
H	1.718300	2.001743	-1.597794
O	-1.185542	0.971161	-2.917228
H	-1.349630	0.785885	-1.975762
H	-1.488181	0.176741	-3.369239
B	-1.141128	-1.169073	-0.051767
F	-1.387300	-1.640357	1.262945
F	-1.965473	-1.888576	-0.919714
F	0.201049	-1.388902	-0.371000

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	1.035838
O1	H3	1.046746
O1	H8	1.012347
H4	O11	0.991151
O5	H9	0.984406
O5	H6	0.963170
O7	H10	0.964281
O7	B22	1.463515
O11	H12	0.964312
O13	H15	0.967888
O13	H14	0.963117
O16	H17	0.964029
O16	H18	0.996079
O19	H21	0.962812
O19	H20	0.973453
B22	F23	1.418160
B22	F25	1.397023
B22	F24	1.396625

Solvation input


CPCM Dielectric	-0.07523059Eh
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	-858.02354157	Eh
Nuclear Repulsion	796.91065691	Eh
Electronic Energy	-1654.93419848	Eh
One Electron Energy	-2776.67300524	Eh
Two Electron Energy	1121.73880676	Eh
Potential Energy	-1710.73953239	Eh
Kinetic Energy	852.71599083	Eh
Virial Ratio	2.00622429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77468	-9.33885	1.43582
y	12.95110	-12.77513	0.17597
z	0.88702	0.03891	0.92594
μ [Debye]			4.36562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02354157	Eh
Dispersion correction	-0.00983026	Eh
Final Single Point Energy	-857.94906342	Eh
CPCM Dielectric	-0.07523059	Eh
Nuclear Repulsion	796.91065691	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF88_orca
O	0.395163	1.775357	0.966201
H	1.003622	1.136793	1.509317
H	0.966052	2.184282	0.189964
H	1.251339	-0.342687	2.833886
O	1.515338	0.735201	-2.649623
H	1.573556	-0.032114	-2.070369
O	-1.389418	0.270031	-0.147729
H	-0.329265	1.205964	0.546866
H	0.552267	0.814301	-2.837485
H	-2.278158	0.514489	0.135502
O	1.864521	0.206467	2.281782
H	2.226499	-0.410245	1.634838
O	0.091212	-1.255759	3.650978
H	0.487498	-2.115465	3.828339
H	-0.503955	-1.416248	2.904770
O	1.738075	2.723014	-0.911099
H	2.657194	2.780891	-0.626105
H	1.718300	2.001743	-1.597794
O	-1.185542	0.971161	-2.917228
H	-1.349630	0.785885	-1.975762
H	-1.488181	0.176741	-3.369239
B	-1.141128	-1.169073	-0.051767
F	-1.387300	-1.640357	1.262945
F	-1.965473	-1.888576	-0.919714
F	0.201049	-1.388902	-0.371000

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	1.035838
O1	H3	1.046746
O1	H8	1.012347
H4	O11	0.991151
O5	H9	0.984406
O5	H6	0.963170
O7	H10	0.964281
O7	B22	1.463515
O11	H12	0.964312
O13	H15	0.967888
O13	H14	0.963117
O16	H17	0.964029
O16	H18	0.996079
O19	H21	0.962812
O19	H20	0.973453
B22	F23	1.418160
B22	F25	1.397023
B22	F24	1.396625

Solvation input


CPCM Dielectric	-0.07522126Eh
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	-858.02358309	Eh
Nuclear Repulsion	796.91065691	Eh
Electronic Energy	-1654.93424000	Eh
One Electron Energy	-2776.67279694	Eh
Two Electron Energy	1121.73855694	Eh
Potential Energy	-1710.73970214	Eh
Kinetic Energy	852.71611905	Eh
Virial Ratio	2.00622419

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77468	-9.33905	1.43563
y	12.95110	-12.77521	0.17588
z	0.88702	0.03912	0.92614
μ [Debye]			4.36547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02358309	Eh
Dispersion correction	-0.00983026	Eh
Final Single Point Energy	-857.94910494	Eh
CPCM Dielectric	-0.07522126	Eh
Nuclear Repulsion	796.91065691	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF88_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496501
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