/5H2O/5H2O-BF3/water CONF69

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.068019	0.712173	-0.764065
O	0.457641	0.719087	1.880004
H	0.155133	-0.123521	2.247536
O	-2.505622	1.820767	1.798678
H	-2.604857	2.771448	1.904756
H	1.442868	0.633876	1.851169
H	-1.581924	1.640391	2.001464
O	-0.072304	0.416744	-0.616830
H	0.133020	0.563207	0.369818
O	-2.420826	1.208015	-0.806219
H	-2.564631	1.465195	0.141453
H	-3.006872	0.453766	-0.953589
O	3.084243	0.332647	1.474518
H	2.950952	-0.083291	0.617017
H	3.379651	-0.384866	2.043801
B	0.322977	-0.946029	-1.120914
F	-0.192402	-1.086778	-2.401044
F	1.717358	-0.988511	-1.140364
F	-0.175056	-1.934858	-0.273675

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.049002
O2	H6	0.989325
O2	H3	0.967770
O4	H5	0.961714
O4	H7	0.962744
O8	H9	1.018373
O8	B16	1.505821
O10	H11	0.992423
O10	H12	0.966467
O13	H14	0.962330
O13	H15	0.962379
B16	F18	1.395164
B16	F17	1.387140
B16	F19	1.394143

Solvation input


CPCM Dielectric	-0.06921654Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43717062	Eh
Nuclear Repulsion	547.76676962	Eh
Electronic Energy	-1253.20394024	Eh
One Electron Energy	-2069.77024815	Eh
Two Electron Energy	816.56630791	Eh
Potential Energy	-1406.53625019	Eh
Kinetic Energy	701.09907958	Eh
Virial Ratio	2.00618756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22425	3.50151	-0.72273
y	11.92587	-10.66351	1.26236
z	13.88872	-10.63292	3.25579
μ [Debye]			9.06396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43717062	Eh
Dispersion correction	-0.00669465	Eh
Final Single Point Energy	-705.38073182	Eh
CPCM Dielectric	-0.06921654	Eh
Nuclear Repulsion	547.76676962	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.070272	0.708450	-0.761481
O	0.460477	0.711236	1.875609
H	0.161252	-0.120988	2.262034
O	-2.514928	1.829819	1.800307
H	-2.604951	2.783348	1.895325
H	1.446167	0.631279	1.846249
H	-1.591378	1.648688	2.012068
O	-0.073850	0.415196	-0.617703
H	0.133375	0.556952	0.370458
O	-2.425397	1.203943	-0.803459
H	-2.565706	1.457526	0.144931
H	-3.010735	0.452174	-0.953619
O	3.090423	0.333962	1.479533
H	2.970575	-0.079406	0.616948
H	3.376135	-0.387251	2.049973
B	0.322520	-0.945513	-1.126644
F	-0.191092	-1.081598	-2.406361
F	1.716312	-0.991053	-1.142624
F	-0.177598	-1.937304	-0.288018

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.048583
O2	H6	0.989363
O2	H3	0.965120
O4	H5	0.962471
O4	H7	0.964674
O8	H9	1.019558
O8	B16	1.505875
O10	H11	0.991683
O10	H12	0.964534
O13	H14	0.963997
O13	H15	0.962903
B16	F18	1.394627
B16	F17	1.385638
B16	F19	1.391783

Solvation input


CPCM Dielectric	-0.06944876Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43718622	Eh
Nuclear Repulsion	547.42418655	Eh
Electronic Energy	-1252.86137277	Eh
One Electron Energy	-2069.11964493	Eh
Two Electron Energy	816.25827216	Eh
Potential Energy	-1406.54560004	Eh
Kinetic Energy	701.10841382	Eh
Virial Ratio	2.00617418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20800	3.50483	-0.70317
y	11.92893	-10.66144	1.26749
z	13.95006	-10.66588	3.28418
μ [Debye]			9.12460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43718622	Eh
Dispersion correction	-0.00667623	Eh
Final Single Point Energy	-705.38093632	Eh
CPCM Dielectric	-0.06944876	Eh
Nuclear Repulsion	547.42418655	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.072922	0.698755	-0.755828
O	0.472457	0.697744	1.864285
H	0.170217	-0.114171	2.286210
O	-2.536338	1.851795	1.805851
H	-2.609190	2.811220	1.871322
H	1.458103	0.619166	1.837486
H	-1.614165	1.671928	2.032652
O	-0.076797	0.407724	-0.617649
H	0.132981	0.537169	0.374751
O	-2.435452	1.191631	-0.793898
H	-2.574737	1.452749	0.151442
H	-3.022490	0.443573	-0.944215
O	3.109067	0.337954	1.494167
H	3.016289	-0.069310	0.623285
H	3.372582	-0.391120	2.066955
B	0.320284	-0.947371	-1.142919
F	-0.187193	-1.066275	-2.424804
F	1.713247	-0.994282	-1.150305
F	-0.184620	-1.949422	-0.325234

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.046928
O2	H6	0.989136
O2	H3	0.963626
O4	H5	0.964412
O4	H7	0.966537
O8	H9	1.022556
O8	B16	1.506607
O10	H11	0.990581
O10	H12	0.962704
O13	H14	0.965871
O13	H15	0.963885
B16	F18	1.393772
B16	F17	1.383799
B16	F19	1.388396

Solvation input


CPCM Dielectric	-0.07023567Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43683445	Eh
Nuclear Repulsion	546.26220692	Eh
Electronic Energy	-1251.69904136	Eh
One Electron Energy	-2066.87584138	Eh
Two Electron Energy	815.17680001	Eh
Potential Energy	-1406.54878191	Eh
Kinetic Energy	701.11194747	Eh
Virial Ratio	2.00616861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.18206	3.50325	-0.67881
y	11.94368	-10.66611	1.27757
z	14.11704	-10.76782	3.34922
μ [Debye]			9.27328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43683445	Eh
Dispersion correction	-0.00662774	Eh
Final Single Point Energy	-705.38110349	Eh
CPCM Dielectric	-0.07023567	Eh
Nuclear Repulsion	546.26220692	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.078369	0.679895	-0.743349
O	0.486921	0.685451	1.850045
H	0.181022	-0.105518	2.309372
O	-2.561212	1.883348	1.812602
H	-2.618301	2.847110	1.843963
H	1.472805	0.607746	1.827214
H	-1.642622	1.703803	2.054834
O	-0.082183	0.394338	-0.615575
H	0.135777	0.512359	0.380021
O	-2.446782	1.179058	-0.780268
H	-2.586721	1.446534	0.162122
H	-3.037562	0.434489	-0.931051
O	3.130477	0.340425	1.514427
H	3.065503	-0.058776	0.636686
H	3.372675	-0.396041	2.087984
B	0.319103	-0.951529	-1.165267
F	-0.181877	-1.046653	-2.451505
F	1.711658	-0.995229	-1.164715
F	-0.188991	-1.971357	-0.373955

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.044153
O2	H6	0.989205
O2	H3	0.964462
O4	H5	0.965961
O4	H7	0.966809
O8	H9	1.025986
O8	B16	1.508161
O10	H11	0.989558
O10	H12	0.962361
O13	H14	0.966443
O13	H15	0.964370
B16	F18	1.393241
B16	F17	1.383632
B16	F19	1.387221

Solvation input


CPCM Dielectric	-0.07133233Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43624270	Eh
Nuclear Repulsion	544.52497954	Eh
Electronic Energy	-1249.96122224	Eh
One Electron Energy	-2063.49021313	Eh
Two Electron Energy	813.52899089	Eh
Potential Energy	-1406.54319688	Eh
Kinetic Energy	701.10695418	Eh
Virial Ratio	2.00617493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.16950	3.51722	-0.65229
y	11.96681	-10.68204	1.28476
z	14.34896	-10.91448	3.43448
μ [Debye]			9.46687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4362427	Eh
Dispersion correction	-0.00656641	Eh
Final Single Point Energy	-705.38117702	Eh
CPCM Dielectric	-0.07133233	Eh
Nuclear Repulsion	544.52497954	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.082111	0.661817	-0.732822
O	0.499679	0.679054	1.837734
H	0.189373	-0.097463	2.316912
O	-2.582328	1.915509	1.816078
H	-2.632271	2.878864	1.827101
H	1.485805	0.599976	1.821602
H	-1.668854	1.734457	2.072860
O	-0.087617	0.378011	-0.611972
H	0.139090	0.490926	0.385343
O	-2.456778	1.166571	-0.767989
H	-2.597455	1.449642	0.169381
H	-3.052932	0.423773	-0.909623
O	3.147174	0.339379	1.531887
H	3.099269	-0.054574	0.652190
H	3.378674	-0.399913	2.105041
B	0.321040	-0.957200	-1.185596
F	-0.173619	-1.028463	-2.476952
F	1.713565	-0.993906	-1.177827
F	-0.188381	-1.997012	-0.419741

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.041234
O2	H6	0.989423
O2	H3	0.963784
O4	H5	0.964712
O4	H7	0.965998
O8	H9	1.028972
O8	B16	1.509581
O10	H11	0.989233
O10	H12	0.962917
O13	H14	0.965070
O13	H15	0.963665
B16	F18	1.393030
B16	F17	1.384690
B16	F19	1.388255

Solvation input


CPCM Dielectric	-0.07220916Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43570305	Eh
Nuclear Repulsion	542.86733281	Eh
Electronic Energy	-1248.30303586	Eh
One Electron Energy	-2060.24415487	Eh
Two Electron Energy	811.94111900	Eh
Potential Energy	-1406.54872633	Eh
Kinetic Energy	701.11302328	Eh
Virial Ratio	2.00616545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19032	3.55292	-0.63740
y	12.00017	-10.70404	1.29613
z	14.56866	-11.04883	3.51983
μ [Debye]			9.67067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43570305	Eh
Dispersion correction	-0.00651235	Eh
Final Single Point Energy	-705.3812334	Eh
CPCM Dielectric	-0.07220916	Eh
Nuclear Repulsion	542.86733281	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.084289	0.650978	-0.727859
O	0.504152	0.680397	1.832719
H	0.190500	-0.097044	2.304639
O	-2.592404	1.931770	1.816434
H	-2.645331	2.892224	1.828225
H	1.490264	0.598385	1.821378
H	-1.682375	1.747759	2.076263
O	-0.090608	0.368386	-0.610644
H	0.144285	0.488033	0.384881
O	-2.459947	1.164146	-0.762462
H	-2.601278	1.455505	0.172362
H	-3.059525	0.421266	-0.895745
O	3.149865	0.333455	1.538121
H	3.102664	-0.060279	0.660589
H	3.387690	-0.402827	2.110391
B	0.325954	-0.960174	-1.192467
F	-0.170556	-1.025572	-2.483861
F	1.718638	-0.987998	-1.187184
F	-0.176368	-2.008962	-0.432166

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.039711
O2	H6	0.989581
O2	H3	0.962029
O4	H5	0.961983
O4	H7	0.964118
O8	H9	1.029835
O8	B16	1.509011
O10	H11	0.989323
O10	H12	0.963913
O13	H14	0.962973
O13	H15	0.962375
B16	F18	1.392972
B16	F17	1.385098
B16	F19	1.389367

Solvation input


CPCM Dielectric	-0.07238872Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43554269	Eh
Nuclear Repulsion	542.28508687	Eh
Electronic Energy	-1247.72062956	Eh
One Electron Energy	-2059.08146689	Eh
Two Electron Energy	811.36083733	Eh
Potential Energy	-1406.55945276	Eh
Kinetic Energy	701.12391007	Eh
Virial Ratio	2.00614960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23813	3.60111	-0.63702
y	12.01486	-10.71567	1.29918
z	14.64316	-11.09400	3.54916
μ [Debye]			9.74215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43554269	Eh
Dispersion correction	-0.00649413	Eh
Final Single Point Energy	-705.38128234	Eh
CPCM Dielectric	-0.07238872	Eh
Nuclear Repulsion	542.28508687	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.090212	0.625625	-0.717594
O	0.519156	0.680727	1.815712
H	0.192290	-0.087980	2.295678
O	-2.625005	1.973855	1.821495
H	-2.672273	2.934364	1.811624
H	1.504571	0.586713	1.815772
H	-1.723995	1.779641	2.098849
O	-0.098722	0.345610	-0.608688
H	0.152174	0.475444	0.384419
O	-2.471379	1.153822	-0.746331
H	-2.611180	1.466361	0.182184
H	-3.078422	0.411889	-0.858779
O	3.161220	0.318793	1.556233
H	3.134120	-0.066223	0.674185
H	3.399473	-0.418102	2.126752
B	0.337560	-0.965693	-1.212750
F	-0.161111	-1.014802	-2.504705
F	1.730388	-0.972522	-1.210211
F	-0.147309	-2.038087	-0.470194

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.036012
O2	H6	0.989890
O2	H3	0.963389
O4	H7	0.962530
O4	H5	0.961722
O8	H9	1.032505
O8	B16	1.508227
O10	H11	0.989629
O10	H12	0.965200
O13	H14	0.962798
O13	H15	0.961910
B16	F18	1.392847
B16	F17	1.385724
B16	F19	1.391588

Solvation input


CPCM Dielectric	-0.07325762Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43501198	Eh
Nuclear Repulsion	540.48627081	Eh
Electronic Energy	-1245.92128280	Eh
One Electron Energy	-2055.55974601	Eh
Two Electron Energy	809.63846322	Eh
Potential Energy	-1406.55728968	Eh
Kinetic Energy	701.12227769	Eh
Virial Ratio	2.00615119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35135	3.72175	-0.62959
y	12.04148	-10.73091	1.31057
z	14.85695	-11.22682	3.63013
μ [Debye]			9.93965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43501198	Eh
Dispersion correction	-0.0064359	Eh
Final Single Point Energy	-705.38129157	Eh
CPCM Dielectric	-0.07325762	Eh
Nuclear Repulsion	540.48627081	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.088615	0.632497	-0.722267
O	0.514646	0.684637	1.819343
H	0.187410	-0.089642	2.291059
O	-2.620082	1.963542	1.820140
H	-2.669195	2.924755	1.815294
H	1.499764	0.587687	1.814451
H	-1.717533	1.770390	2.095592
O	-0.096673	0.351759	-0.610194
H	0.150098	0.484189	0.382374
O	-2.469051	1.157194	-0.749584
H	-2.607706	1.465642	0.180036
H	-3.073769	0.414700	-0.863219
O	3.155099	0.315105	1.549675
H	3.124738	-0.069978	0.666995
H	3.394784	-0.422316	2.120584
B	0.339077	-0.962137	-1.205027
F	-0.164428	-1.023201	-2.493774
F	1.731869	-0.968238	-1.207848
F	-0.139087	-2.027152	-0.449977

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.036978
O2	H6	0.989889
O2	H3	0.963902
O4	H7	0.963211
O4	H5	0.962479
O8	H9	1.031322
O8	B16	1.506661
O10	H11	0.989221
O10	H12	0.964310
O13	H14	0.963501
O13	H15	0.962900
B16	F18	1.392808
B16	F17	1.384960
B16	F19	1.390323

Solvation input


CPCM Dielectric	-0.07292833Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43526418	Eh
Nuclear Repulsion	541.15899134	Eh
Electronic Energy	-1246.59425552	Eh
One Electron Energy	-2056.88232810	Eh
Two Electron Energy	810.28807258	Eh
Potential Energy	-1406.55859979	Eh
Kinetic Energy	701.12333561	Eh
Virial Ratio	2.00615003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.36871	3.72751	-0.64120
y	12.01767	-10.71282	1.30486
z	14.76936	-11.17334	3.59603
μ [Debye]			9.85916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43526418	Eh
Dispersion correction	-0.00645557	Eh
Final Single Point Energy	-705.38132302	Eh
CPCM Dielectric	-0.07292833	Eh
Nuclear Repulsion	541.15899134	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.090537	0.627515	-0.721043
O	0.516649	0.686993	1.816203
H	0.184320	-0.086486	2.287067
O	-2.630664	1.972369	1.819532
H	-2.676181	2.934431	1.810023
H	1.501360	0.582591	1.809312
H	-1.730358	1.777882	2.104209
O	-0.098130	0.349852	-0.609862
H	0.149490	0.485356	0.382375
O	-2.472797	1.153591	-0.746852
H	-2.608303	1.469868	0.180440
H	-3.078687	0.411458	-0.851478
O	3.154919	0.304168	1.548997
H	3.130599	-0.078105	0.664378
H	3.393179	-0.434603	2.119861
B	0.346240	-0.959314	-1.205782
F	-0.162016	-1.025321	-2.492152
F	1.739128	-0.954747	-1.214330
F	-0.116857	-2.028078	-0.447221

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.036499
O2	H6	0.990254
O2	H3	0.964586
O4	H7	0.964063
O4	H5	0.963185
O8	H9	1.031606
O8	B16	1.505490
O10	H11	0.989072
O10	H12	0.963748
O13	H14	0.963989
O13	H15	0.963554
B16	F18	1.392922
B16	F17	1.384713
B16	F19	1.390011

Solvation input


CPCM Dielectric	-0.07304636Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43525072	Eh
Nuclear Repulsion	541.03962240	Eh
Electronic Energy	-1246.47487313	Eh
One Electron Energy	-2056.65835514	Eh
Two Electron Energy	810.18348202	Eh
Potential Energy	-1406.55759560	Eh
Kinetic Energy	701.12234488	Eh
Virial Ratio	2.00615143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44374	3.78830	-0.65544
y	11.99314	-10.69043	1.30270
z	14.77831	-11.17357	3.60474
μ [Debye]			9.88391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43525072	Eh
Dispersion correction	-0.00644944	Eh
Final Single Point Energy	-705.38133267	Eh
CPCM Dielectric	-0.07304636	Eh
Nuclear Repulsion	541.0396224	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF69_orca
H	-1.090537	0.627515	-0.721043
O	0.516649	0.686993	1.816203
H	0.184320	-0.086486	2.287067
O	-2.630664	1.972369	1.819532
H	-2.676181	2.934431	1.810023
H	1.501360	0.582591	1.809312
H	-1.730358	1.777882	2.104209
O	-0.098130	0.349852	-0.609862
H	0.149490	0.485356	0.382375
O	-2.472797	1.153591	-0.746852
H	-2.608303	1.469868	0.180440
H	-3.078687	0.411458	-0.851478
O	3.154919	0.304168	1.548997
H	3.130599	-0.078105	0.664378
H	3.393179	-0.434603	2.119861
B	0.346240	-0.959314	-1.205782
F	-0.162016	-1.025321	-2.492152
F	1.739128	-0.954747	-1.214330
F	-0.116857	-2.028078	-0.447221

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.036499
O2	H6	0.990254
O2	H3	0.964586
O4	H7	0.964063
O4	H5	0.963185
O8	H9	1.031606
O8	B16	1.505490
O10	H11	0.989072
O10	H12	0.963748
O13	H14	0.963989
O13	H15	0.963554
B16	F18	1.392922
B16	F17	1.384713
B16	F19	1.390011

Solvation input


CPCM Dielectric	-0.07304568Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43522798	Eh
Nuclear Repulsion	541.03962240	Eh
Electronic Energy	-1246.47485038	Eh
One Electron Energy	-2056.65712986	Eh
Two Electron Energy	810.18227948	Eh
Potential Energy	-1406.55618213	Eh
Kinetic Energy	701.12095415	Eh
Virial Ratio	2.00615339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44374	3.78822	-0.65552
y	11.99314	-10.69043	1.30271
z	14.77831	-11.17348	3.60483
μ [Debye]			9.88416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43522798	Eh
Dispersion correction	-0.00644944	Eh
Final Single Point Energy	-705.38130993	Eh
CPCM Dielectric	-0.07304568	Eh
Nuclear Repulsion	541.0396224	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/water CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495505
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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