/8H2O/8h2O-BF3/water CONF68

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.274140	-1.653894	0.434946
F	0.827136	-2.909060	0.622641
F	-0.000068	-1.453184	-0.920120
F	-0.885680	-1.496657	1.188459
O	1.263020	-0.632904	0.928822
H	2.203483	-0.652968	0.503482
H	0.937597	0.359568	0.851366
H	-3.519787	1.881206	-1.363942
H	-2.033929	0.946781	2.045436
O	0.556107	1.744329	0.672519
H	0.339998	1.795489	-0.292552
O	3.559917	-0.444345	-0.111231
H	3.626385	0.540259	-0.049674
H	-0.320358	1.846020	1.122549
H	4.222974	-0.787242	0.498505
O	-2.792759	1.389834	-0.970067
H	-3.005267	0.435852	-1.090929
O	-1.962580	1.814668	1.634168
H	-2.359285	1.691421	0.746638
O	-0.226491	1.722281	-1.910648
H	0.039717	0.837755	-2.176734
H	-1.175458	1.629928	-1.684727
O	3.468592	2.245602	0.167347
H	3.445721	2.636796	-0.712878
H	2.551302	2.295638	0.473969
O	-3.212754	-1.265977	-1.263980
H	-2.368000	-1.541710	-1.636290
H	-3.187454	-1.601626	-0.361843

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	1.504732
B1	F2	1.384368
B1	F3	1.397025
B1	F4	1.392009
O5	H7	1.047330
O5	H6	1.032370
H8	O16	0.961849
H9	O18	0.963047
O10	H11	0.990294
O10	H14	0.990484
O12	H15	0.963847
O12	H13	0.988763
O16	H17	0.984809
O18	H19	0.979936
O20	H21	0.961278
O20	H22	0.979851
O23	H25	0.968474
O23	H24	0.963510
O26	H27	0.963459
O26	H28	0.962887

Solvation input


CPCM Dielectric	-0.07573601Eh
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	-934.30908947	Eh
Nuclear Repulsion	926.48039362	Eh
Electronic Energy	-1860.78948310	Eh
One Electron Energy	-3140.84650904	Eh
Two Electron Energy	1280.05702595	Eh
Potential Energy	-1862.82256213	Eh
Kinetic Energy	928.51347266	Eh
Virial Ratio	2.00624182

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34797	0.76711	-0.58086
y	18.96280	-17.44197	1.52084
z	-4.36532	3.30177	-1.06355
μ [Debye]			4.94278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30908947	Eh
Dispersion correction	-0.01131468	Eh
Final Single Point Energy	-934.22786735	Eh
CPCM Dielectric	-0.07573601	Eh
Nuclear Repulsion	926.48039362	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.278309	-1.656793	0.430446
F	0.834561	-2.911519	0.616096
F	0.008022	-1.451570	-0.925047
F	-0.884688	-1.509641	1.179005
O	1.260706	-0.633893	0.930542
H	2.201673	-0.651154	0.508625
H	0.934728	0.359752	0.853107
H	-3.522452	1.879934	-1.362142
H	-2.032932	0.946599	2.041768
O	0.554836	1.744150	0.671918
H	0.339097	1.795313	-0.293331
O	3.558560	-0.445624	-0.105395
H	3.629043	0.538802	-0.049375
H	-0.322396	1.847786	1.120034
H	4.220607	-0.784992	0.507017
O	-2.792699	1.391739	-0.968105
H	-3.002867	0.436980	-1.089907
O	-1.964147	1.816498	1.634745
H	-2.361103	1.697642	0.747083
O	-0.228236	1.722151	-1.913286
H	0.034653	0.832047	-2.169131
H	-1.177773	1.636367	-1.685758
O	3.468635	2.245376	0.164547
H	3.445391	2.631270	-0.717249
H	2.551160	2.295353	0.469200
O	-3.211997	-1.265561	-1.263435
H	-2.362802	-1.537513	-1.627796
H	-3.189670	-1.595676	-0.358937

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	1.503837
B1	F2	1.384998
B1	F3	1.397331
B1	F4	1.390883
O5	H7	1.048613
O5	H6	1.031373
H8	O16	0.962361
H9	O18	0.962872
O10	H11	0.990387
O10	H14	0.990497
O12	H15	0.963600
O12	H13	0.988535
O16	H17	0.985176
O18	H19	0.979615
O20	H21	0.962732
O20	H22	0.980178
O23	H25	0.968025
O23	H24	0.962818
O26	H27	0.963249
O26	H28	0.963115

Solvation input


CPCM Dielectric	-0.07597119Eh
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	-934.30914526	Eh
Nuclear Repulsion	926.37858072	Eh
Electronic Energy	-1860.68772598	Eh
One Electron Energy	-3140.61014002	Eh
Two Electron Energy	1279.92241404	Eh
Potential Energy	-1862.82241056	Eh
Kinetic Energy	928.51326531	Eh
Virial Ratio	2.00624211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39140	0.80319	-0.58821
y	19.00628	-17.46537	1.54090
z	-4.30368	3.26448	-1.03921
μ [Debye]			4.95508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30914526	Eh
Dispersion correction	-0.01131577	Eh
Final Single Point Energy	-934.22790491	Eh
CPCM Dielectric	-0.07597119	Eh
Nuclear Repulsion	926.37858072	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.284867	-1.662432	0.423595
F	0.850488	-2.914737	0.604315
F	0.016353	-1.451361	-0.932016
F	-0.880591	-1.531844	1.168930
O	1.257355	-0.635412	0.930706
H	2.198708	-0.648930	0.511987
H	0.929308	0.359280	0.851980
H	-3.527100	1.881718	-1.361303
H	-2.033756	0.952014	2.041130
O	0.553319	1.742269	0.671604
H	0.336229	1.795127	-0.293149
O	3.559141	-0.447614	-0.095067
H	3.631086	0.536365	-0.040775
H	-0.324051	1.846782	1.119259
H	4.217698	-0.783308	0.523041
O	-2.794267	1.398021	-0.966555
H	-3.003192	0.442476	-1.086248
O	-1.966155	1.821226	1.632719
H	-2.364652	1.701624	0.746208
O	-0.232324	1.721539	-1.914764
H	0.030759	0.828919	-2.164900
H	-1.182155	1.636257	-1.687750
O	3.468858	2.245867	0.158274
H	3.444034	2.624376	-0.726271
H	2.551381	2.295872	0.461824
O	-3.208758	-1.260441	-1.259437
H	-2.356837	-1.531325	-1.618082
H	-3.189523	-1.588566	-0.354009

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	1.502553
B1	F2	1.385949
B1	F3	1.397974
B1	F4	1.389557
O5	H7	1.050345
O5	H6	1.030366
H8	O16	0.962722
H9	O18	0.962756
O10	H11	0.990288
O10	H14	0.990503
O12	H15	0.963559
O12	H13	0.988098
O16	H17	0.985415
O18	H19	0.979289
O20	H21	0.963614
O20	H22	0.980300
O23	H25	0.967681
O23	H24	0.962447
O26	H27	0.963210
O26	H28	0.963242

Solvation input


CPCM Dielectric	-0.07631546Eh
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	-934.30918243	Eh
Nuclear Repulsion	926.18103874	Eh
Electronic Energy	-1860.49022117	Eh
One Electron Energy	-3140.18937553	Eh
Two Electron Energy	1279.69915436	Eh
Potential Energy	-1862.82699150	Eh
Kinetic Energy	928.51780907	Eh
Virial Ratio	2.00623722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47200	0.85833	-0.61367
y	19.07211	-17.51270	1.55942
z	-4.21665	3.20966	-1.00699
μ [Debye]			4.96946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30918243	Eh
Dispersion correction	-0.01131371	Eh
Final Single Point Energy	-934.22793781	Eh
CPCM Dielectric	-0.07631546	Eh
Nuclear Repulsion	926.18103874	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.340050	-1.711580	0.360484
F	1.001608	-2.935695	0.493076
F	0.092141	-1.448980	-0.996664
F	-0.853636	-1.735075	1.074041
O	1.221405	-0.646590	0.936988
H	2.176142	-0.631949	0.561635
H	0.876676	0.355540	0.842898
H	-3.570707	1.899877	-1.350802
H	-2.041956	0.979486	2.023822
O	0.534830	1.721319	0.665082
H	0.313612	1.786715	-0.297232
O	3.566337	-0.468462	0.003379
H	3.645789	0.515559	0.006428
H	-0.344435	1.843310	1.106134
H	4.196197	-0.755077	0.679634
O	-2.811766	1.454023	-0.952984
H	-3.002206	0.491499	-1.062647
O	-1.980839	1.852703	1.624095
H	-2.390427	1.748516	0.741387
O	-0.263557	1.709388	-1.932665
H	-0.025154	0.787216	-2.120328
H	-1.216301	1.658764	-1.698305
O	3.474084	2.249941	0.103333
H	3.435497	2.554266	-0.811447
H	2.555953	2.301747	0.398679
O	-3.176718	-1.216402	-1.225091
H	-2.292062	-1.470535	-1.519930
H	-3.194273	-1.516368	-0.307652

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	F3	1.404375
B1	F2	1.397747
B1	O5	1.497781
B1	F4	1.390900
O5	H7	1.063934
O5	H6	1.025976
H8	O16	0.965938
H9	O18	0.962302
O10	H11	0.989577
O10	H14	0.991219
O12	H15	0.967570
O12	H13	0.987228
O16	H17	0.987292
O18	H19	0.978668
O20	H22	0.982450
O20	H21	0.970801
O23	H25	0.965856
O23	H24	0.964845
O26	H27	0.966504
O26	H28	0.965392

Solvation input


CPCM Dielectric	-0.07970432Eh
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	-934.30845318	Eh
Nuclear Repulsion	923.55779011	Eh
Electronic Energy	-1857.86624329	Eh
One Electron Energy	-3134.73487884	Eh
Two Electron Energy	1276.86863555	Eh
Potential Energy	-1862.76813411	Eh
Kinetic Energy	928.45968092	Eh
Virial Ratio	2.00629944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19030	1.35072	-0.83958
y	19.69025	-17.91260	1.77765
z	-3.41712	2.68512	-0.73200
μ [Debye]			5.33219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30845318	Eh
Dispersion correction	-0.01129919	Eh
Final Single Point Energy	-934.2272319	Eh
CPCM Dielectric	-0.07970432	Eh
Nuclear Repulsion	923.55779011	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.314916	-1.688585	0.385375
F	0.933605	-2.923938	0.540695
F	0.058370	-1.450640	-0.970983
F	-0.866219	-1.639912	1.111428
O	1.235920	-0.641478	0.933126
H	2.187350	-0.641726	0.543468
H	0.900400	0.357621	0.845431
H	-3.551997	1.893144	-1.354573
H	-2.039542	0.965554	2.031851
O	0.542140	1.729164	0.667406
H	0.323759	1.788197	-0.296176
O	3.564786	-0.459493	-0.035950
H	3.639908	0.524757	-0.014556
H	-0.335998	1.844716	1.111927
H	4.206723	-0.766208	0.615115
O	-2.805833	1.429416	-0.958514
H	-3.003781	0.470131	-1.073086
O	-1.973245	1.837364	1.629245
H	-2.378007	1.727770	0.744323
O	-0.250278	1.713280	-1.923243
H	-0.002332	0.807395	-2.145486
H	-1.201509	1.647147	-1.692478
O	3.472299	2.247334	0.125914
H	3.439611	2.584518	-0.775040
H	2.554867	2.299738	0.426684
O	-3.189086	-1.235322	-1.237503
H	-2.320621	-1.497354	-1.562783
H	-3.189950	-1.549167	-0.326314

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	F3	1.400764
B1	F2	1.390323
B1	O5	1.498236
B1	F4	1.387300
O5	H7	1.057574
O5	H6	1.028131
H8	O16	0.963674
H9	O18	0.962569
O10	H11	0.989780
O10	H14	0.990998
O12	H15	0.964387
O12	H13	0.987344
O16	H17	0.986173
O18	H19	0.979250
O20	H22	0.981054
O20	H21	0.965141
O23	H25	0.966897
O23	H24	0.962538
O26	H27	0.963690
O26	H28	0.963724

Solvation input


CPCM Dielectric	-0.07787311Eh
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	-934.30912935	Eh
Nuclear Repulsion	925.24399654	Eh
Electronic Energy	-1859.55312589	Eh
One Electron Energy	-3138.21102508	Eh
Two Electron Energy	1278.65789919	Eh
Potential Energy	-1862.82724459	Eh
Kinetic Energy	928.51811524	Eh
Virial Ratio	2.00623683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86588	1.12666	-0.73922
y	19.40149	-17.71963	1.68185
z	-3.75025	2.89287	-0.85738
μ [Debye]			5.15313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30912935	Eh
Dispersion correction	-0.01130973	Eh
Final Single Point Energy	-934.22785218	Eh
CPCM Dielectric	-0.07787311	Eh
Nuclear Repulsion	925.24399654	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.305702	-1.680675	0.389972
F	0.918142	-2.916212	0.548438
F	0.045014	-1.449794	-0.965566
F	-0.873779	-1.615635	1.119947
O	1.237950	-0.637730	0.929258
H	2.189912	-0.644422	0.537592
H	0.905569	0.360178	0.843055
H	-3.548009	1.892638	-1.353043
H	-2.038441	0.959908	2.035883
O	0.543492	1.731685	0.665590
H	0.325089	1.788642	-0.298336
O	3.568508	-0.457537	-0.040433
H	3.638956	0.527282	-0.017232
H	-0.333154	1.844821	1.113780
H	4.210098	-0.767865	0.608794
O	-2.805352	1.422718	-0.959428
H	-3.005228	0.464108	-1.072918
O	-1.968534	1.831046	1.632007
H	-2.373101	1.719684	0.746860
O	-0.246702	1.713804	-1.922321
H	0.002028	0.812089	-2.154615
H	-1.197077	1.645736	-1.690432
O	3.473287	2.246804	0.130082
H	3.439747	2.586381	-0.770413
H	2.556671	2.299534	0.434570
O	-3.191013	-1.240769	-1.239740
H	-2.327136	-1.503595	-1.575454
H	-3.186389	-1.559321	-0.330608

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	F3	1.399553
B1	F2	1.388073
B1	O5	1.499216
B1	F4	1.388621
O5	H7	1.055333
O5	H6	1.029407
H8	O16	0.962963
H9	O18	0.962748
O10	H11	0.989999
O10	H14	0.991051
O12	H15	0.964073
O12	H13	0.987608
O16	H17	0.985781
O18	H19	0.979572
O20	H22	0.980621
O20	H21	0.963803
O23	H25	0.967305
O23	H24	0.962979
O26	H27	0.963361
O26	H28	0.963337

Solvation input


CPCM Dielectric	-0.07728443Eh
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	-934.30926180	Eh
Nuclear Repulsion	925.69837307	Eh
Electronic Energy	-1860.00763487	Eh
One Electron Energy	-3139.14443689	Eh
Two Electron Energy	1279.13680202	Eh
Potential Energy	-1862.82596974	Eh
Kinetic Energy	928.51670794	Eh
Virial Ratio	2.00623850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76773	1.04898	-0.71875
y	19.30819	-17.65481	1.65338
z	-3.81275	2.93059	-0.88216
μ [Debye]			5.10166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3092618	Eh
Dispersion correction	-0.0113153	Eh
Final Single Point Energy	-934.22795701	Eh
CPCM Dielectric	-0.07728443	Eh
Nuclear Repulsion	925.69837307	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.303518	-1.677420	0.385243
F	0.917877	-2.910669	0.541506
F	0.039877	-1.446323	-0.969219
F	-0.876032	-1.611065	1.116692
O	1.235607	-0.634614	0.926017
H	2.191041	-0.645664	0.541391
H	0.905467	0.363573	0.839119
H	-3.549540	1.894843	-1.348335
H	-2.036861	0.953381	2.036736
O	0.541888	1.732752	0.661807
H	0.324475	1.788689	-0.302577
O	3.573187	-0.458446	-0.030489
H	3.641719	0.526745	-0.011496
H	-0.334228	1.845273	1.111685
H	4.210882	-0.767762	0.622576
O	-2.808006	1.422098	-0.957023
H	-3.005970	0.463671	-1.073397
O	-1.965211	1.825875	1.635651
H	-2.370836	1.717440	0.750267
O	-0.247928	1.712891	-1.923455
H	-0.000890	0.812784	-2.159993
H	-1.197932	1.646177	-1.691003
O	3.474327	2.245027	0.126731
H	3.440144	2.580021	-0.775393
H	2.558286	2.299978	0.433107
O	-3.189679	-1.241667	-1.236349
H	-2.327351	-1.502987	-1.576759
H	-3.181577	-1.561076	-0.327754

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	F3	1.399100
B1	F2	1.386636
B1	O5	1.499557
B1	F4	1.389517
O5	H7	1.054951
O5	H6	1.030007
H8	O16	0.962541
H9	O18	0.962938
O10	H11	0.990169
O10	H14	0.991277
O12	H15	0.963756
O12	H13	0.987754
O16	H17	0.985553
O18	H19	0.979895
O20	H22	0.980302
O20	H21	0.962897
O23	H25	0.967480
O23	H24	0.962921
O26	H27	0.963212
O26	H28	0.963137

Solvation input


CPCM Dielectric	-0.07697626Eh
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	-934.30933809	Eh
Nuclear Repulsion	926.02685842	Eh
Electronic Energy	-1860.33619650	Eh
One Electron Energy	-3139.81618132	Eh
Two Electron Energy	1279.47998481	Eh
Potential Energy	-1862.83105664	Eh
Kinetic Energy	928.52171855	Eh
Virial Ratio	2.00623315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74549	1.03279	-0.71271
y	19.27290	-17.62329	1.64961
z	-3.77650	2.89239	-0.88411
μ [Debye]			5.09046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30933809	Eh
Dispersion correction	-0.01132122	Eh
Final Single Point Energy	-934.22798811	Eh
CPCM Dielectric	-0.07697626	Eh
Nuclear Repulsion	926.02685842	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.303713	-1.673674	0.371928
F	0.924665	-2.902621	0.521712
F	0.038544	-1.438421	-0.981315
F	-0.878028	-1.614064	1.102752
O	1.229722	-0.629075	0.919419
H	2.190973	-0.645479	0.549444
H	0.901622	0.370232	0.828543
H	-3.556620	1.898083	-1.339710
H	-2.029904	0.943741	2.038176
O	0.537684	1.734831	0.652500
H	0.318545	1.790955	-0.311788
O	3.583114	-0.462202	-0.002855
H	3.649805	0.523504	0.005424
H	-0.336878	1.844076	1.107090
H	4.213111	-0.766775	0.659527
O	-2.813330	1.424771	-0.953127
H	-3.011003	0.465760	-1.063223
O	-1.960698	1.818081	1.640220
H	-2.369777	1.711758	0.755955
O	-0.253280	1.711591	-1.930236
H	-0.010000	0.810317	-2.163901
H	-1.202424	1.649685	-1.694362
O	3.476196	2.240520	0.118292
H	3.443854	2.565558	-0.787384
H	2.559659	2.297976	0.422762
O	-3.185434	-1.240510	-1.229776
H	-2.321905	-1.497742	-1.570467
H	-3.175666	-1.557332	-0.320309

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	F3	1.398901
B1	F2	1.385037
B1	O5	1.499475
B1	F4	1.390744
O5	H7	1.055709
O5	H6	1.030123
H8	O16	0.962263
H9	O18	0.963135
O10	H11	0.990466
O10	H14	0.991688
O12	H15	0.963541
O12	H13	0.987994
O16	H17	0.985341
O18	H19	0.980089
O20	H22	0.979971
O20	H21	0.962330
O23	H25	0.967493
O23	H24	0.962780
O26	H27	0.963287
O26	H28	0.963121

Solvation input


CPCM Dielectric	-0.07671912Eh
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	-934.30946319	Eh
Nuclear Repulsion	926.45562414	Eh
Electronic Energy	-1860.76508733	Eh
One Electron Energy	-3140.66694592	Eh
Two Electron Energy	1279.90185859	Eh
Potential Energy	-1862.83062492	Eh
Kinetic Energy	928.52116174	Eh
Virial Ratio	2.00623389

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75541	1.03817	-0.71723
y	19.23796	-17.58538	1.65259
z	-3.63637	2.78921	-0.84716
μ [Debye]			5.06013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30946319	Eh
Dispersion correction	-0.01133284	Eh
Final Single Point Energy	-934.22799133	Eh
CPCM Dielectric	-0.07671912	Eh
Nuclear Repulsion	926.45562414	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF68_orca
B	0.303713	-1.673674	0.371928
F	0.924665	-2.902621	0.521712
F	0.038544	-1.438421	-0.981315
F	-0.878028	-1.614064	1.102752
O	1.229722	-0.629075	0.919419
H	2.190973	-0.645479	0.549444
H	0.901622	0.370232	0.828543
H	-3.556620	1.898083	-1.339710
H	-2.029904	0.943741	2.038176
O	0.537684	1.734831	0.652500
H	0.318545	1.790955	-0.311788
O	3.583114	-0.462202	-0.002855
H	3.649805	0.523504	0.005424
H	-0.336878	1.844076	1.107090
H	4.213111	-0.766775	0.659527
O	-2.813330	1.424771	-0.953127
H	-3.011003	0.465760	-1.063223
O	-1.960698	1.818081	1.640220
H	-2.369777	1.711758	0.755955
O	-0.253280	1.711591	-1.930236
H	-0.010000	0.810317	-2.163901
H	-1.202424	1.649685	-1.694362
O	3.476196	2.240520	0.118292
H	3.443854	2.565558	-0.787384
H	2.559659	2.297976	0.422762
O	-3.185434	-1.240510	-1.229776
H	-2.321905	-1.497742	-1.570467
H	-3.175666	-1.557332	-0.320309

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	F3	1.398901
B1	F2	1.385037
B1	O5	1.499475
B1	F4	1.390744
O5	H7	1.055709
O5	H6	1.030123
H8	O16	0.962263
H9	O18	0.963135
O10	H11	0.990466
O10	H14	0.991688
O12	H15	0.963541
O12	H13	0.987994
O16	H17	0.985341
O18	H19	0.980089
O20	H22	0.979971
O20	H21	0.962330
O23	H25	0.967493
O23	H24	0.962780
O26	H27	0.963287
O26	H28	0.963121

Solvation input


CPCM Dielectric	-0.07672008Eh
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	-934.30948302	Eh
Nuclear Repulsion	926.45562414	Eh
Electronic Energy	-1860.76510716	Eh
One Electron Energy	-3140.66806445	Eh
Two Electron Energy	1279.90295729	Eh
Potential Energy	-1862.83192810	Eh
Kinetic Energy	928.52244508	Eh
Virial Ratio	2.00623252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75541	1.03811	-0.71730
y	19.23796	-17.58528	1.65268
z	-3.63637	2.78924	-0.84713
μ [Debye]			5.06035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30948302	Eh
Dispersion correction	-0.01133284	Eh
Final Single Point Energy	-934.22801117	Eh
CPCM Dielectric	-0.07672008	Eh
Nuclear Repulsion	926.45562414	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495949
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