/7H2O/7H2O-BF3/water CONF75

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.847545	1.894193	1.221783
H	1.024701	1.262121	1.993934
H	1.563989	1.719662	0.480540
H	0.291859	-0.337353	2.945226
O	0.233372	1.014709	-2.406596
H	0.018116	1.670941	-3.074815
O	-1.167249	0.974428	0.011028
H	-0.031313	1.560534	0.787319
H	-0.048214	0.152968	-2.778506
H	-0.809388	1.015465	-0.898687
O	1.124263	0.137152	3.085230
H	1.062881	0.491315	3.978749
O	-0.766922	-1.412836	-3.244960
H	-0.236058	-2.072366	-2.785331
H	-1.591197	-1.391813	-2.747992
O	2.421332	1.351087	-0.656295
H	2.639415	0.425762	-0.405951
H	1.767130	1.261097	-1.377459
O	2.695465	-1.219931	0.272504
H	1.775866	-1.457921	0.121075
H	2.733881	-1.031442	1.213870
B	-1.559026	-0.372119	0.389084
F	-0.531482	-1.315354	0.145451
F	-1.837093	-0.374075	1.766397
F	-2.698665	-0.778802	-0.315660

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	H3	1.045559
O1	H2	1.013468
O1	H8	1.035605
H4	O11	0.968325
O5	H6	0.960985
O5	H9	0.979901
O7	B22	1.452448
O7	H10	0.978432
O11	H12	0.963107
O13	H14	0.963356
O13	H15	0.962730
O16	H18	0.977832
O16	H17	0.983086
O19	H21	0.960819
O19	H20	0.961890
B22	F25	1.400297
B22	F23	1.415943
B22	F24	1.405104

Solvation input


CPCM Dielectric	-0.07820201Eh
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	-858.01791451	Eh
Nuclear Repulsion	806.78329277	Eh
Electronic Energy	-1664.80120728	Eh
One Electron Energy	-2797.01565611	Eh
Two Electron Energy	1132.21444883	Eh
Potential Energy	-1710.71201264	Eh
Kinetic Energy	852.69409812	Eh
Virial Ratio	2.00624352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32119	-14.34442	1.97676
y	5.86577	-5.50264	0.36313
z	-4.41346	4.90218	0.48872
μ [Debye]			5.25747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01791451	Eh
Dispersion correction	-0.01014474	Eh
Final Single Point Energy	-857.94539558	Eh
CPCM Dielectric	-0.07820201	Eh
Nuclear Repulsion	806.78329277	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.844914	1.893803	1.220746
H	1.019703	1.254861	1.988488
H	1.562107	1.719579	0.480403
H	0.298418	-0.350344	2.964489
O	0.235546	1.014126	-2.406808
H	0.006882	1.670769	-3.071925
O	-1.166326	0.978487	0.009613
H	-0.034044	1.563148	0.781953
H	-0.049414	0.150623	-2.774817
H	-0.807365	1.020731	-0.900331
O	1.123812	0.134851	3.089172
H	1.060780	0.505895	3.976586
O	-0.758368	-1.409559	-3.243948
H	-0.230135	-2.066352	-2.778252
H	-1.587746	-1.391232	-2.754736
O	2.419947	1.348048	-0.655956
H	2.638055	0.422286	-0.405657
H	1.766020	1.256344	-1.377380
O	2.684724	-1.224568	0.261009
H	1.757721	-1.453305	0.129363
H	2.744066	-1.038832	1.204204
B	-1.554824	-0.369500	0.388947
F	-0.520786	-1.306181	0.147916
F	-1.838105	-0.371735	1.765619
F	-2.692385	-0.784511	-0.318773

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	H3	1.045384
O1	H2	1.014015
O1	H8	1.036552
H4	O11	0.965523
O5	H6	0.962210
O5	H9	0.980954
O7	B22	1.453236
O7	H10	0.979099
O11	H12	0.963924
O13	H14	0.962954
O13	H15	0.963085
O16	H18	0.977999
O16	H17	0.983492
O19	H21	0.963139
O19	H20	0.963839
B22	F25	1.402550
B22	F23	1.415875
B22	F24	1.405517

Solvation input


CPCM Dielectric	-0.07813907Eh
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	-858.01814888	Eh
Nuclear Repulsion	807.18440471	Eh
Electronic Energy	-1665.20255359	Eh
One Electron Energy	-2797.83405325	Eh
Two Electron Energy	1132.63149966	Eh
Potential Energy	-1710.69906021	Eh
Kinetic Energy	852.68091133	Eh
Virial Ratio	2.00625936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27381	-14.32033	1.95348
y	5.85006	-5.49351	0.35655
z	-4.39439	4.90194	0.50754
μ [Debye]			5.20964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01814888	Eh
Dispersion correction	-0.01015751	Eh
Final Single Point Energy	-857.94552662	Eh
CPCM Dielectric	-0.07813907	Eh
Nuclear Repulsion	807.18440471	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.839085	1.888274	1.220020
H	1.006838	1.243290	1.984549
H	1.558614	1.707925	0.483841
H	0.318191	-0.375230	3.004392
O	0.235226	1.012915	-2.406429
H	-0.018026	1.668576	-3.065661
O	-1.165545	0.989431	0.003671
H	-0.041315	1.560130	0.774903
H	-0.052223	0.145321	-2.768238
H	-0.803895	1.032855	-0.906328
O	1.130348	0.134578	3.103136
H	1.058949	0.539947	3.976574
O	-0.737490	-1.402524	-3.239890
H	-0.213916	-2.052907	-2.760182
H	-1.578299	-1.391244	-2.768917
O	2.415628	1.338817	-0.655837
H	2.624106	0.407934	-0.413122
H	1.759760	1.256249	-1.377135
O	2.661475	-1.236140	0.238398
H	1.719269	-1.437877	0.148546
H	2.766450	-1.057921	1.182465
B	-1.544697	-0.361868	0.384588
F	-0.498320	-1.286441	0.149923
F	-1.841309	-0.364938	1.758272
F	-2.675732	-0.791688	-0.331635

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	H3	1.045087
O1	H2	1.014224
O1	H8	1.039669
H4	O11	0.963978
O5	H6	0.963647
O5	H9	0.982981
O7	B22	1.454257
O7	H10	0.980191
O11	H12	0.965565
O13	H14	0.962937
O13	H15	0.963796
O16	H18	0.978392
O16	H17	0.984336
O19	H21	0.966460
O19	H20	0.967741
B22	F25	1.406044
B22	F23	1.415912
B22	F24	1.405345

Solvation input


CPCM Dielectric	-0.07817918Eh
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	-858.01870708	Eh
Nuclear Repulsion	808.28974786	Eh
Electronic Energy	-1666.30845494	Eh
One Electron Energy	-2800.05555407	Eh
Two Electron Energy	1133.74709913	Eh
Potential Energy	-1710.67111653	Eh
Kinetic Energy	852.65240945	Eh
Virial Ratio	2.00629365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.16161	-14.26720	1.89440
y	5.79635	-5.46118	0.33517
z	-4.31656	4.86559	0.54903
μ [Debye]			5.08521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01870708	Eh
Dispersion correction	-0.0101917	Eh
Final Single Point Energy	-857.94573656	Eh
CPCM Dielectric	-0.07817918	Eh
Nuclear Repulsion	808.28974786	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.835281	1.881986	1.221385
H	1.002181	1.230039	1.979438
H	1.553470	1.704783	0.483669
H	0.340140	-0.396040	3.036551
O	0.228793	1.014712	-2.405249
H	-0.039440	1.668123	-3.060746
O	-1.164730	0.998376	-0.000417
H	-0.048091	1.559131	0.770695
H	-0.056429	0.143501	-2.763898
H	-0.800669	1.042975	-0.910323
O	1.139539	0.137804	3.118041
H	1.056980	0.569496	3.978614
O	-0.718706	-1.398551	-3.235525
H	-0.199563	-2.041674	-2.740666
H	-1.570412	-1.393083	-2.783256
O	2.410713	1.328968	-0.656240
H	2.612721	0.395155	-0.416506
H	1.753885	1.251849	-1.377615
O	2.640855	-1.245419	0.225550
H	1.691589	-1.424156	0.157918
H	2.771820	-1.076164	1.168018
B	-1.535855	-0.355963	0.378678
F	-0.479874	-1.271249	0.148754
F	-1.841743	-0.361856	1.749173
F	-2.659298	-0.795250	-0.346183

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	H3	1.044711
O1	H2	1.013674
O1	H8	1.042930
H4	O11	0.964712
O5	H6	0.963624
O5	H9	0.984373
O7	B22	1.454538
O7	H10	0.981050
O11	H12	0.966313
O13	H14	0.963329
O13	H15	0.964355
O16	H18	0.978648
O16	H17	0.985031
O19	H21	0.966460
O19	H20	0.968311
B22	F25	1.407310
B22	F23	1.416231
B22	F24	1.404229

Solvation input


CPCM Dielectric	-0.07808585Eh
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	-858.01913288	Eh
Nuclear Repulsion	809.39795296	Eh
Electronic Energy	-1667.41708584	Eh
One Electron Energy	-2802.27853696	Eh
Two Electron Energy	1134.86145112	Eh
Potential Energy	-1710.66695853	Eh
Kinetic Energy	852.64782565	Eh
Virial Ratio	2.00629956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.05872	-14.21743	1.84130
y	5.75530	-5.43554	0.31977
z	-4.24256	4.81048	0.56792
μ [Debye]			4.96474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01913288	Eh
Dispersion correction	-0.0102226	Eh
Final Single Point Energy	-857.94583498	Eh
CPCM Dielectric	-0.07808585	Eh
Nuclear Repulsion	809.39795296	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.834867	1.877864	1.222376
H	0.997716	1.230970	1.984160
H	1.553512	1.694436	0.487292
H	0.356586	-0.400504	3.048135
O	0.217661	1.018134	-2.403633
H	-0.050815	1.669322	-3.059250
O	-1.163303	1.003661	-0.002191
H	-0.050911	1.557800	0.768993
H	-0.061641	0.144838	-2.763190
H	-0.799223	1.049432	-0.912605
O	1.149183	0.143315	3.126339
H	1.058981	0.580254	3.981284
O	-0.707085	-1.399494	-3.232674
H	-0.189480	-2.036185	-2.727604
H	-1.563455	-1.396182	-2.790442
O	2.406403	1.322772	-0.658637
H	2.605819	0.388591	-0.417522
H	1.747638	1.247146	-1.378250
O	2.625794	-1.249181	0.224886
H	1.678479	-1.418035	0.155039
H	2.756723	-1.086443	1.164861
B	-1.528894	-0.352996	0.373323
F	-0.467983	-1.263356	0.143716
F	-1.836632	-0.363515	1.741846
F	-2.646795	-0.795131	-0.356434

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	H3	1.044244
O1	H2	1.012574
O1	H8	1.045275
H4	O11	0.964399
O5	H6	0.962268
O5	H9	0.984854
O7	B22	1.454368
O7	H10	0.981582
O11	H12	0.964356
O13	H14	0.963528
O13	H15	0.963820
O16	H18	0.978536
O16	H17	0.985189
O19	H21	0.962901
O19	H20	0.964778
B22	F25	1.406318
B22	F23	1.416689
B22	F24	1.402736

Solvation input


CPCM Dielectric	-0.07788672Eh
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	-858.01945402	Eh
Nuclear Repulsion	810.42024239	Eh
Electronic Energy	-1668.43969640	Eh
One Electron Energy	-2804.29263911	Eh
Two Electron Energy	1135.85294271	Eh
Potential Energy	-1710.68866649	Eh
Kinetic Energy	852.66921247	Eh
Virial Ratio	2.00627470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.97570	-14.17244	1.80325
y	5.73262	-5.42429	0.30834
z	-4.18330	4.75917	0.57587
μ [Debye]			4.87496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01945402	Eh
Dispersion correction	-0.01024836	Eh
Final Single Point Energy	-857.94591938	Eh
CPCM Dielectric	-0.07788672	Eh
Nuclear Repulsion	810.42024239	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.834625	1.871208	1.225381
H	1.000826	1.228576	1.988076
H	1.550241	1.689029	0.488522
H	0.383935	-0.405762	3.062941
O	0.199136	1.025675	-2.400175
H	-0.071791	1.673736	-3.056134
O	-1.160159	1.011427	-0.003720
H	-0.054835	1.552345	0.770055
H	-0.068937	0.148873	-2.761255
H	-0.796613	1.060529	-0.915379
O	1.165802	0.152703	3.141436
H	1.057336	0.601976	3.986371
O	-0.685520	-1.403036	-3.228498
H	-0.170927	-2.028552	-2.705982
H	-1.550798	-1.404841	-2.804774
O	2.400868	1.311468	-0.660984
H	2.592142	0.375192	-0.420064
H	1.739134	1.243833	-1.378472
O	2.590402	-1.262104	0.218285
H	1.635733	-1.397769	0.168013
H	2.750340	-1.109354	1.155462
B	-1.517129	-0.349717	0.363558
F	-0.448335	-1.252104	0.132129
F	-1.826709	-0.370905	1.729227
F	-2.625659	-0.794873	-0.374263

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	H3	1.043195
O1	H2	1.011090
O1	H8	1.048873
H4	O11	0.964034
O5	H9	0.985405
O5	H6	0.961076
O7	B22	1.454316
O7	H10	0.982700
O11	H12	0.963082
O13	H14	0.963898
O13	H15	0.963458
O16	H18	0.978394
O16	H17	0.985516
O19	H21	0.962919
O19	H20	0.965570
B22	F25	1.404059
B22	F23	1.417809
B22	F24	1.400479

Solvation input


CPCM Dielectric	-0.07753126Eh
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	-858.02007113	Eh
Nuclear Repulsion	812.06483817	Eh
Electronic Energy	-1670.08490930	Eh
One Electron Energy	-2807.56131635	Eh
Two Electron Energy	1137.47640705	Eh
Potential Energy	-1710.70559610	Eh
Kinetic Energy	852.68552497	Eh
Virial Ratio	2.00625617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.84050	-14.09679	1.74371
y	5.73039	-5.40686	0.32353
z	-4.07134	4.66643	0.59509
μ [Debye]			4.75482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02007113	Eh
Dispersion correction	-0.01029285	Eh
Final Single Point Energy	-857.94599345	Eh
CPCM Dielectric	-0.07753126	Eh
Nuclear Repulsion	812.06483817	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.837931	1.873195	1.225267
H	1.007842	1.232195	1.989007
H	1.552271	1.692572	0.487364
H	0.383250	-0.399338	3.053302
O	0.196710	1.029341	-2.399428
H	-0.072556	1.677671	-3.056954
O	-1.158206	1.008365	-0.000059
H	-0.051306	1.552989	0.771510
H	-0.068793	0.152880	-2.761166
H	-0.796508	1.059290	-0.912563
O	1.167072	0.155039	3.140454
H	1.055826	0.599098	3.987932
O	-0.685711	-1.405796	-3.229736
H	-0.170032	-2.032023	-2.710856
H	-1.549110	-1.409302	-2.803533
O	2.402996	1.311455	-0.661995
H	2.591763	0.374825	-0.421770
H	1.741160	1.247009	-1.379341
O	2.585025	-1.263884	0.222930
H	1.630302	-1.396891	0.171694
H	2.744995	-1.108626	1.159535
B	-1.518206	-0.352985	0.363475
F	-0.451798	-1.257802	0.127842
F	-1.824260	-0.378258	1.730056
F	-2.627552	-0.793466	-0.373218

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	H3	1.042788
O1	H2	1.011459
O1	H8	1.048413
H4	O11	0.964005
O5	H9	0.984647
O5	H6	0.961861
O7	B22	1.454315
O7	H10	0.982895
O11	H12	0.963215
O13	H14	0.962975
O13	H15	0.962870
O16	H18	0.978144
O16	H17	0.985199
O19	H21	0.962769
O19	H20	0.965304
B22	F25	1.402636
B22	F23	1.418253
B22	F24	1.400661

Solvation input


CPCM Dielectric	-0.07745977Eh
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	-858.02006259	Eh
Nuclear Repulsion	811.90414156	Eh
Electronic Energy	-1669.92420415	Eh
One Electron Energy	-2807.23822977	Eh
Two Electron Energy	1137.31402562	Eh
Potential Energy	-1710.71187671	Eh
Kinetic Energy	852.69181412	Eh
Virial Ratio	2.00624874

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.84978	-14.10450	1.74528
y	5.76910	-5.42251	0.34658
z	-4.07404	4.66181	0.58776
μ [Debye]			4.76314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02006259	Eh
Dispersion correction	-0.01028908	Eh
Final Single Point Energy	-857.94602947	Eh
CPCM Dielectric	-0.07745977	Eh
Nuclear Repulsion	811.90414156	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.848137	1.875995	1.223880
H	1.023252	1.244689	1.995507
H	1.560579	1.689892	0.488260
H	0.404124	-0.394145	3.041054
O	0.178741	1.045961	-2.395671
H	-0.093577	1.693257	-3.056336
O	-1.150177	1.004408	0.010475
H	-0.042202	1.552827	0.772242
H	-0.073238	0.167890	-2.758948
H	-0.794002	1.063298	-0.905167
O	1.181636	0.169248	3.147348
H	1.048750	0.612116	3.994368
O	-0.667199	-1.415392	-3.232390
H	-0.153473	-2.032494	-2.702552
H	-1.537875	-1.427759	-2.820861
O	2.406825	1.304406	-0.669009
H	2.582488	0.365717	-0.429969
H	1.742498	1.252297	-1.383976
O	2.541458	-1.278055	0.228926
H	1.580042	-1.378052	0.193716
H	2.725995	-1.125170	1.162503
B	-1.512806	-0.360723	0.359050
F	-0.445112	-1.265328	0.112806
F	-1.814285	-0.403610	1.726271
F	-2.617521	-0.793678	-0.381828

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	H3	1.040838
O1	H2	1.012236
O1	H8	1.049342
H4	O11	0.966041
O5	H9	0.983093
O5	H6	0.964172
O7	B22	1.454849
O7	H10	0.984240
O11	H12	0.965004
O13	H14	0.962007
O13	H15	0.963113
O16	H18	0.977355
O16	H17	0.984446
O19	H21	0.963843
O19	H20	0.967243
B22	F25	1.398837
B22	F23	1.420886
B22	F24	1.400722

Solvation input


CPCM Dielectric	-0.07727485Eh
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	-858.02035514	Eh
Nuclear Repulsion	812.31609249	Eh
Electronic Energy	-1670.33644763	Eh
One Electron Energy	-2808.04936661	Eh
Two Electron Energy	1137.71291899	Eh
Potential Energy	-1710.69618847	Eh
Kinetic Energy	852.67583333	Eh
Virial Ratio	2.00626794

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.77484	-14.07626	1.69858
y	5.87944	-5.46198	0.41746
z	-4.01557	4.61005	0.59448
μ [Debye]			4.69569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02035514	Eh
Dispersion correction	-0.01030705	Eh
Final Single Point Energy	-857.94609683	Eh
CPCM Dielectric	-0.07727485	Eh
Nuclear Repulsion	812.31609249	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.845905	1.875972	1.223758
H	1.022258	1.241090	1.992031
H	1.558278	1.693564	0.486524
H	0.396381	-0.392299	3.043804
O	0.183335	1.041907	-2.396754
H	-0.087766	1.689523	-3.055836
O	-1.151846	1.003998	0.008674
H	-0.043431	1.548990	0.774433
H	-0.071987	0.164714	-2.760735
H	-0.795561	1.061113	-0.906317
O	1.177084	0.165560	3.144177
H	1.052479	0.607486	3.992035
O	-0.670586	-1.412854	-3.234000
H	-0.155981	-2.029566	-2.702340
H	-1.540773	-1.422381	-2.820631
O	2.406959	1.306196	-0.668173
H	2.585027	0.368276	-0.427876
H	1.743576	1.249803	-1.383892
O	2.551081	-1.273763	0.228114
H	1.592433	-1.383814	0.187385
H	2.726082	-1.119351	1.162286
B	-1.514098	-0.359820	0.362159
F	-0.446677	-1.264965	0.119527
F	-1.818162	-0.396719	1.729299
F	-2.620938	-0.795070	-0.377947

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	H3	1.041279
O1	H2	1.012136
O1	H8	1.048680
H4	O11	0.964769
O5	H9	0.983432
O5	H6	0.962960
O7	B22	1.454709
O7	H10	0.983570
O11	H12	0.964203
O13	H14	0.963231
O13	H15	0.963426
O16	H18	0.977502
O16	H17	0.984452
O19	H21	0.962884
O19	H20	0.965803
B22	F25	1.400819
B22	F23	1.420403
B22	F24	1.401031

Solvation input


CPCM Dielectric	-0.07736224Eh
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	-858.02028581	Eh
Nuclear Repulsion	812.11333537	Eh
Electronic Energy	-1670.13362118	Eh
One Electron Energy	-2807.63319504	Eh
Two Electron Energy	1137.49957385	Eh
Potential Energy	-1710.70098592	Eh
Kinetic Energy	852.68070010	Eh
Virial Ratio	2.00626212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.79797	-14.08530	1.71266
y	5.86051	-5.45612	0.40439
z	-4.04705	4.64096	0.59391
μ [Debye]			4.72082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02028581	Eh
Dispersion correction	-0.01030254	Eh
Final Single Point Energy	-857.94611188	Eh
CPCM Dielectric	-0.07736224	Eh
Nuclear Repulsion	812.11333537	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF75_orca
O	0.845905	1.875972	1.223758
H	1.022258	1.241090	1.992031
H	1.558278	1.693564	0.486524
H	0.396381	-0.392299	3.043804
O	0.183335	1.041907	-2.396754
H	-0.087766	1.689523	-3.055836
O	-1.151846	1.003998	0.008674
H	-0.043431	1.548990	0.774433
H	-0.071987	0.164714	-2.760735
H	-0.795561	1.061113	-0.906317
O	1.177084	0.165560	3.144177
H	1.052479	0.607486	3.992035
O	-0.670586	-1.412854	-3.234000
H	-0.155981	-2.029566	-2.702340
H	-1.540773	-1.422381	-2.820631
O	2.406959	1.306196	-0.668173
H	2.585027	0.368276	-0.427876
H	1.743576	1.249803	-1.383892
O	2.551081	-1.273763	0.228114
H	1.592433	-1.383814	0.187385
H	2.726082	-1.119351	1.162286
B	-1.514098	-0.359820	0.362159
F	-0.446677	-1.264965	0.119527
F	-1.818162	-0.396719	1.729299
F	-2.620938	-0.795070	-0.377947

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	H3	1.041279
O1	H2	1.012136
O1	H8	1.048680
H4	O11	0.964769
O5	H9	0.983432
O5	H6	0.962960
O7	B22	1.454709
O7	H10	0.983570
O11	H12	0.964203
O13	H14	0.963231
O13	H15	0.963426
O16	H18	0.977502
O16	H17	0.984452
O19	H21	0.962884
O19	H20	0.965803
B22	F25	1.400819
B22	F23	1.420403
B22	F24	1.401031

Solvation input


CPCM Dielectric	-0.07736311Eh
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	-858.02027527	Eh
Nuclear Repulsion	812.11333537	Eh
Electronic Energy	-1670.13361064	Eh
One Electron Energy	-2807.63264492	Eh
Two Electron Energy	1137.49903428	Eh
Potential Energy	-1710.70034830	Eh
Kinetic Energy	852.68007303	Eh
Virial Ratio	2.00626284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.79797	-14.08521	1.71275
y	5.86051	-5.45606	0.40445
z	-4.04705	4.64103	0.59398
μ [Debye]			4.72113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02027527	Eh
Dispersion correction	-0.01030254	Eh
Final Single Point Energy	-857.94610134	Eh
CPCM Dielectric	-0.07736311	Eh
Nuclear Repulsion	812.11333537	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF75_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496487
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 )
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