/8H2O/8h2O-BF3/water CONF176

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.780079	-1.805456	-0.041892
F	1.383527	-0.709483	-0.683261
F	-0.361887	-2.188626	-0.731934
F	1.697429	-2.840332	0.028739
O	0.392232	-1.423273	1.352539
H	0.887928	-0.599228	1.777855
H	-0.619686	-1.331614	1.549500
H	0.348630	0.860135	-3.562572
H	-1.596906	0.711418	-2.207195
O	-2.042836	-1.116154	1.886550
H	-2.218701	-0.225901	1.487920
O	1.483469	0.553495	2.375110
H	1.009964	1.334132	1.957912
H	-2.563787	-1.736886	1.364062
H	2.397148	0.613689	2.073445
O	0.110454	0.999880	-2.639367
H	0.532709	0.275950	-2.155785
O	-2.485302	0.522629	-1.841871
H	-2.513480	-0.437797	-1.773103
O	0.184698	2.520757	1.247024
H	0.645754	2.661269	0.392368
H	-0.677816	2.122880	1.019179
O	1.572979	2.847776	-1.111545
H	2.348048	2.313374	-0.910440
H	1.061189	2.294167	-1.730085
O	-2.255697	1.262970	0.708549
H	-2.367845	1.027671	-0.248456
H	-3.027943	1.787799	0.944499

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	F4	1.384734
B1	F2	1.405938
B1	O5	1.496973
B1	F3	1.388187
O5	H6	1.051503
O5	H7	1.034975
H8	O16	0.963620
H9	O18	0.978954
O10	H14	0.964205
O10	H11	0.991153
O12	H15	0.964072
O12	H13	1.003820
O16	H17	0.967587
O18	H19	0.963297
O20	H22	0.976806
O20	H21	0.981200
O23	H24	0.962684
O23	H25	0.975194
O26	H28	0.963059
O26	H27	0.991868

Solvation input


CPCM Dielectric	-0.08288164Eh
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	-934.31438563	Eh
Nuclear Repulsion	940.89309994	Eh
Electronic Energy	-1875.20748558	Eh
One Electron Energy	-3169.49596132	Eh
Two Electron Energy	1294.28847574	Eh
Potential Energy	-1862.84802737	Eh
Kinetic Energy	928.53364174	Eh
Virial Ratio	2.00622567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.39201	7.99923	-1.39278
y	18.71204	-17.79010	0.92194
z	1.06244	-2.87728	-1.81484
μ [Debye]			6.26925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31438563	Eh
Dispersion correction	-0.01139073	Eh
Final Single Point Energy	-934.23026998	Eh
CPCM Dielectric	-0.08288164	Eh
Nuclear Repulsion	940.89309994	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.780693	-1.805259	-0.041086
F	1.389483	-0.711906	-0.681783
F	-0.361038	-2.185302	-0.733089
F	1.694311	-2.845102	0.030636
O	0.390916	-1.422824	1.352295
H	0.887909	-0.599705	1.778256
H	-0.621262	-1.329831	1.548105
H	0.347114	0.858121	-3.559952
H	-1.597751	0.710482	-2.204540
O	-2.044422	-1.115847	1.884696
H	-2.219649	-0.225905	1.485932
O	1.484791	0.553066	2.373535
H	1.011315	1.333694	1.956414
H	-2.563369	-1.735909	1.359997
H	2.397363	0.611345	2.068345
O	0.110065	0.999026	-2.636814
H	0.534393	0.276712	-2.153330
O	-2.486443	0.520410	-1.841138
H	-2.512079	-0.439545	-1.769951
O	0.185295	2.520889	1.247809
H	0.645473	2.663228	0.393029
H	-0.676913	2.123021	1.018877
O	1.571287	2.850740	-1.112666
H	2.347180	2.318074	-0.910236
H	1.060654	2.294191	-1.728796
O	-2.255345	1.263349	0.708283
H	-2.367856	1.027899	-0.248801
H	-3.027766	1.788122	0.943719

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	F4	1.386043
B1	F2	1.405894
B1	O5	1.496560
B1	F3	1.388110
O5	H6	1.051651
O5	H7	1.035130
H8	O16	0.963447
H9	O18	0.978755
O10	H14	0.963894
O10	H11	0.990815
O12	H15	0.964015
O12	H13	1.003768
O16	H17	0.967238
O18	H19	0.962932
O20	H22	0.976786
O20	H21	0.981159
O23	H24	0.962663
O23	H25	0.974735
O26	H28	0.963043
O26	H27	0.992021

Solvation input


CPCM Dielectric	-0.08302518Eh
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	-934.31442150	Eh
Nuclear Repulsion	940.87865532	Eh
Electronic Energy	-1875.19307682	Eh
One Electron Energy	-3169.44756051	Eh
Two Electron Energy	1294.25448369	Eh
Potential Energy	-1862.85073829	Eh
Kinetic Energy	928.53631678	Eh
Virial Ratio	2.00622281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.39717	8.00652	-1.39065
y	18.72134	-17.79202	0.92932
z	1.05604	-2.87079	-1.81475
μ [Debye]			6.27307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3144215	Eh
Dispersion correction	-0.01139368	Eh
Final Single Point Energy	-934.23033045	Eh
CPCM Dielectric	-0.08302518	Eh
Nuclear Repulsion	940.87865532	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.780862	-1.806447	-0.040287
F	1.390285	-0.713651	-0.680867
F	-0.359743	-2.188737	-0.732802
F	1.695529	-2.847674	0.031931
O	0.390465	-1.423280	1.351790
H	0.887068	-0.598292	1.774970
H	-0.621988	-1.332609	1.549088
H	0.347800	0.856691	-3.555158
H	-1.597572	0.704919	-2.202282
O	-2.045944	-1.115020	1.880002
H	-2.220232	-0.224681	1.482194
O	1.485643	0.552220	2.371275
H	1.012915	1.333652	1.954886
H	-2.565086	-1.733272	1.353696
H	2.397819	0.609379	2.064611
O	0.110615	0.998895	-2.632396
H	0.532991	0.275697	-2.149257
O	-2.486478	0.517774	-1.838586
H	-2.514602	-0.441828	-1.766850
O	0.187042	2.522403	1.249124
H	0.645524	2.663254	0.393361
H	-0.675747	2.125542	1.020652
O	1.570814	2.855353	-1.112626
H	2.345744	2.320862	-0.911611
H	1.059224	2.300291	-1.728780
O	-2.254079	1.265452	0.708017
H	-2.367360	1.028607	-0.248742
H	-3.027160	1.789726	0.942423

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	F4	1.387799
B1	F2	1.405682
B1	O5	1.495696
B1	F3	1.388057
O5	H6	1.051808
O5	H7	1.035475
H8	O16	0.963311
H9	O18	0.978495
O10	H14	0.963713
O10	H11	0.990622
O12	H15	0.964041
O12	H13	1.003737
O16	H17	0.966871
O18	H19	0.962691
O20	H22	0.976782
O20	H21	0.981007
O23	H24	0.962603
O23	H25	0.974404
O26	H28	0.963049
O26	H27	0.992127

Solvation input


CPCM Dielectric	-0.08315005Eh
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	-934.31439863	Eh
Nuclear Repulsion	940.86873871	Eh
Electronic Energy	-1875.18313734	Eh
One Electron Energy	-3169.41835865	Eh
Two Electron Energy	1294.23522130	Eh
Potential Energy	-1862.85230218	Eh
Kinetic Energy	928.53790355	Eh
Virial Ratio	2.00622107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41036	8.00662	-1.40374
y	18.73737	-17.80522	0.93215
z	1.04612	-2.86459	-1.81847
μ [Debye]			6.30152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31439863	Eh
Dispersion correction	-0.01139546	Eh
Final Single Point Energy	-934.23031304	Eh
CPCM Dielectric	-0.08315005	Eh
Nuclear Repulsion	940.86873871	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.780913	-1.807855	-0.040059
F	1.393538	-0.715916	-0.678670
F	-0.358863	-2.188341	-0.734958
F	1.694171	-2.851208	0.033131
O	0.389185	-1.424138	1.350843
H	0.886877	-0.599926	1.774875
H	-0.623700	-1.331681	1.545808
H	0.347689	0.854770	-3.551005
H	-1.599269	0.703610	-2.199918
O	-2.046899	-1.114511	1.877118
H	-2.220975	-0.223432	1.480416
O	1.486901	0.550979	2.368109
H	1.013659	1.333000	1.953273
H	-2.566699	-1.731830	1.350081
H	2.398837	0.608596	2.060644
O	0.109667	0.997029	-2.628402
H	0.534380	0.275398	-2.144776
O	-2.487764	0.513838	-1.836468
H	-2.512825	-0.445909	-1.763761
O	0.187693	2.523294	1.250370
H	0.646876	2.667665	0.395587
H	-0.673940	2.125594	1.019083
O	1.569051	2.859235	-1.113129
H	2.345354	2.326749	-0.911938
H	1.058672	2.302077	-1.728519
O	-2.253674	1.267090	0.707425
H	-2.368043	1.029094	-0.248978
H	-3.026464	1.791946	0.941601

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	F4	1.388518
B1	F2	1.405512
B1	O5	1.495091
B1	F3	1.388072
O5	H6	1.052058
O5	H7	1.035614
H8	O16	0.963373
H9	O18	0.978536
O10	H14	0.963869
O10	H11	0.990806
O12	H15	0.964096
O12	H13	1.003795
O16	H17	0.966968
O18	H19	0.962823
O20	H22	0.976765
O20	H21	0.980992
O23	H24	0.962635
O23	H25	0.974483
O26	H28	0.963077
O26	H27	0.992184

Solvation input


CPCM Dielectric	-0.08316652Eh
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	-934.31437549	Eh
Nuclear Repulsion	940.88424519	Eh
Electronic Energy	-1875.19862068	Eh
One Electron Energy	-3169.44851914	Eh
Two Electron Energy	1294.24989845	Eh
Potential Energy	-1862.85015843	Eh
Kinetic Energy	928.53578294	Eh
Virial Ratio	2.00622334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41155	8.01124	-1.40031
y	18.75760	-17.81261	0.94500
z	1.04336	-2.86084	-1.81748
μ [Debye]			6.30709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31437549	Eh
Dispersion correction	-0.0113971	Eh
Final Single Point Energy	-934.23028397	Eh
CPCM Dielectric	-0.08316652	Eh
Nuclear Repulsion	940.88424519	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.780804	-1.809439	-0.040182
F	1.397168	-0.719991	-0.679476
F	-0.358753	-2.187613	-0.736749
F	1.691092	-2.854911	0.035128
O	0.388047	-1.424038	1.349803
H	0.886647	-0.600489	1.774551
H	-0.625165	-1.329782	1.542746
H	0.346821	0.852316	-3.547591
H	-1.598331	0.699172	-2.197586
O	-2.047632	-1.114609	1.874629
H	-2.220605	-0.222488	1.479093
O	1.487884	0.550354	2.365691
H	1.014535	1.332918	1.951837
H	-2.566064	-1.731355	1.345223
H	2.399304	0.606869	2.056476
O	0.110046	0.996269	-2.624808
H	0.536591	0.276148	-2.139910
O	-2.487862	0.511178	-1.835390
H	-2.514136	-0.448569	-1.759753
O	0.189373	2.524817	1.250586
H	0.645405	2.667165	0.393753
H	-0.674789	2.129944	1.023642
O	1.568468	2.863824	-1.114213
H	2.344916	2.332129	-0.911218
H	1.057291	2.303826	-1.726786
O	-2.253278	1.268757	0.707043
H	-2.366515	1.030175	-0.249461
H	-3.026914	1.792635	0.940722

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	F4	1.388275
B1	F2	1.405524
B1	O5	1.494942
B1	F3	1.388096
O5	H6	1.052257
O5	H7	1.035717
H8	O16	0.963490
H9	O18	0.978669
O10	H14	0.964063
O10	H11	0.991084
O12	H15	0.964103
O12	H13	1.003863
O16	H17	0.967285
O18	H19	0.963081
O20	H22	0.976834
O20	H21	0.981015
O23	H24	0.962693
O23	H25	0.974754
O26	H28	0.963103
O26	H27	0.992292

Solvation input


CPCM Dielectric	-0.08328954Eh
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	-934.31436437	Eh
Nuclear Repulsion	940.85244186	Eh
Electronic Energy	-1875.16680623	Eh
One Electron Energy	-3169.37221658	Eh
Two Electron Energy	1294.20541034	Eh
Potential Energy	-1862.84724610	Eh
Kinetic Energy	928.53288173	Eh
Virial Ratio	2.00622647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41474	8.01023	-1.40450
y	18.77471	-17.82748	0.94722
z	1.04976	-2.85903	-1.80927
μ [Debye]			6.30003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31436437	Eh
Dispersion correction	-0.01139853	Eh
Final Single Point Energy	-934.23026545	Eh
CPCM Dielectric	-0.08328954	Eh
Nuclear Repulsion	940.85244186	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.780360	-1.810253	-0.040561
F	1.396828	-0.721548	-0.681417
F	-0.359514	-2.188493	-0.736601
F	1.689774	-2.855751	0.035298
O	0.388156	-1.423712	1.349494
H	0.886342	-0.599166	1.772935
H	-0.624962	-1.330673	1.544012
H	0.346968	0.851633	-3.545994
H	-1.597479	0.698155	-2.196537
O	-2.047664	-1.114028	1.873390
H	-2.220140	-0.221748	1.478047
O	1.487923	0.550498	2.365303
H	1.015065	1.333210	1.951195
H	-2.565271	-1.730818	1.343335
H	2.399049	0.605618	2.055076
O	0.110618	0.996185	-2.623210
H	0.536382	0.275885	-2.137837
O	-2.487410	0.509849	-1.835299
H	-2.513196	-0.449780	-1.758516
O	0.188464	2.525078	1.251292
H	0.647089	2.672026	0.396521
H	-0.673568	2.127996	1.020469
O	1.567697	2.864447	-1.113468
H	2.344992	2.333522	-0.911737
H	1.056411	2.304532	-1.726012
O	-2.253535	1.269576	0.706682
H	-2.368351	1.029182	-0.249233
H	-3.026678	1.793788	0.941170

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	F4	1.387752
B1	F2	1.405705
B1	O5	1.495156
B1	F3	1.388110
O5	H6	1.052315
O5	H7	1.035810
H8	O16	0.963476
H9	O18	0.978739
O10	H14	0.964005
O10	H11	0.991064
O12	H15	0.964069
O12	H13	1.003852
O16	H17	0.967313
O18	H19	0.963041
O20	H22	0.976756
O20	H21	0.981103
O23	H24	0.962686
O23	H25	0.974745
O26	H28	0.963085
O26	H27	0.992343

Solvation input


CPCM Dielectric	-0.08323829Eh
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	-934.31449271	Eh
Nuclear Repulsion	940.89157070	Eh
Electronic Energy	-1875.20606341	Eh
One Electron Energy	-3169.44927448	Eh
Two Electron Energy	1294.24321107	Eh
Potential Energy	-1862.84941541	Eh
Kinetic Energy	928.53492270	Eh
Virial Ratio	2.00622440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40546	8.00744	-1.39803
y	18.78352	-17.83504	0.94848
z	1.05376	-2.86234	-1.80858
μ [Debye]			6.29066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31449271	Eh
Dispersion correction	-0.01139998	Eh
Final Single Point Energy	-934.23037489	Eh
CPCM Dielectric	-0.08323829	Eh
Nuclear Repulsion	940.8915707	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.780053	-1.811624	-0.041593
F	1.400590	-0.723881	-0.680685
F	-0.359346	-2.186884	-0.740205
F	1.686287	-2.860050	0.035386
O	0.386927	-1.423845	1.347646
H	0.885581	-0.598971	1.770561
H	-0.626348	-1.330942	1.542514
H	0.347798	0.849170	-3.540103
H	-1.597061	0.693446	-2.193780
O	-2.048739	-1.112849	1.869551
H	-2.220730	-0.219632	1.476397
O	1.489111	0.549529	2.362153
H	1.015403	1.333244	1.950872
H	-2.566221	-1.728052	1.337800
H	2.399149	0.604253	2.048636
O	0.110681	0.994021	-2.617661
H	0.538308	0.275610	-2.131383
O	-2.486819	0.504762	-1.832400
H	-2.511506	-0.454536	-1.753726
O	0.189203	2.526348	1.252339
H	0.647514	2.674335	0.397667
H	-0.672892	2.129822	1.021067
O	1.565289	2.868229	-1.113697
H	2.344404	2.339808	-0.912468
H	1.055766	2.306877	-1.726113
O	-2.253321	1.271728	0.707001
H	-2.367996	1.029363	-0.248499
H	-3.026737	1.795922	0.940530

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	F4	1.387942
B1	F2	1.405948
B1	O5	1.494960
B1	F3	1.388203
O5	H6	1.052583
O5	H7	1.036017
H8	O16	0.963382
H9	O18	0.978707
O10	H14	0.963858
O10	H11	0.990953
O12	H15	0.964083
O12	H13	1.003873
O16	H17	0.967184
O18	H19	0.962835
O20	H22	0.976692
O20	H21	0.981027
O23	H24	0.962674
O23	H25	0.974568
O26	H28	0.963061
O26	H27	0.992407

Solvation input


CPCM Dielectric	-0.08319032Eh
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	-934.31448781	Eh
Nuclear Repulsion	941.02837860	Eh
Electronic Energy	-1875.34286641	Eh
One Electron Energy	-3169.71737316	Eh
Two Electron Energy	1294.37450675	Eh
Potential Energy	-1862.85003451	Eh
Kinetic Energy	928.53554670	Eh
Virial Ratio	2.00622372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40270	8.00828	-1.39442
y	18.80083	-17.84470	0.95612
z	1.06270	-2.86880	-1.80610
μ [Debye]			6.28836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31448781	Eh
Dispersion correction	-0.01140546	Eh
Final Single Point Energy	-934.23034182	Eh
CPCM Dielectric	-0.08319032	Eh
Nuclear Repulsion	941.0283786	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.779355	-1.812301	-0.043587
F	1.402011	-0.724785	-0.681484
F	-0.359947	-2.185485	-0.743669
F	1.683788	-2.862054	0.033784
O	0.385520	-1.423480	1.345162
H	0.884803	-0.599226	1.768830
H	-0.627959	-1.328848	1.538473
H	0.348683	0.847186	-3.536140
H	-1.594499	0.688388	-2.189863
O	-2.049296	-1.111956	1.868539
H	-2.221560	-0.218880	1.475222
O	1.488555	0.549525	2.359453
H	1.016975	1.333402	1.946308
H	-2.567180	-1.727145	1.337212
H	2.399505	0.603149	2.048450
O	0.111779	0.992512	-2.613748
H	0.540776	0.275280	-2.126991
O	-2.485205	0.500707	-1.830251
H	-2.510433	-0.458417	-1.750146
O	0.189400	2.527889	1.252368
H	0.646974	2.676609	0.397447
H	-0.672627	2.131100	1.021357
O	1.565153	2.871235	-1.114127
H	2.343529	2.342237	-0.911792
H	1.053879	2.308335	-1.723696
O	-2.253190	1.272848	0.707490
H	-2.367971	1.030145	-0.247836
H	-3.026470	1.797225	0.941051

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	F4	1.387792
B1	F2	1.406166
B1	O5	1.494962
B1	F3	1.388305
O5	H6	1.052698
O5	H7	1.036081
H8	O16	0.963354
H9	O18	0.978725
O10	H14	0.963831
O10	H11	0.990938
O12	H15	0.964069
O12	H13	1.003763
O16	H17	0.967157
O18	H19	0.962794
O20	H22	0.976677
O20	H21	0.981010
O23	H24	0.962625
O23	H25	0.974593
O26	H28	0.963060
O26	H27	0.992334

Solvation input


CPCM Dielectric	-0.08322331Eh
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	-934.31453907	Eh
Nuclear Repulsion	941.18105765	Eh
Electronic Energy	-1875.49559672	Eh
One Electron Energy	-3170.01182104	Eh
Two Electron Energy	1294.51622431	Eh
Potential Energy	-1862.85087001	Eh
Kinetic Energy	928.53633094	Eh
Virial Ratio	2.00622292

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.39703	8.00384	-1.39319
y	18.80426	-17.85022	0.95404
z	1.08394	-2.88071	-1.79677
μ [Debye]			6.26724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31453907	Eh
Dispersion correction	-0.01141172	Eh
Final Single Point Energy	-934.23035294	Eh
CPCM Dielectric	-0.08322331	Eh
Nuclear Repulsion	941.18105765	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF176_orca
B	0.779355	-1.812301	-0.043587
F	1.402011	-0.724785	-0.681484
F	-0.359947	-2.185485	-0.743669
F	1.683788	-2.862054	0.033784
O	0.385520	-1.423480	1.345162
H	0.884803	-0.599226	1.768830
H	-0.627959	-1.328848	1.538473
H	0.348683	0.847186	-3.536140
H	-1.594499	0.688388	-2.189863
O	-2.049296	-1.111956	1.868539
H	-2.221560	-0.218880	1.475222
O	1.488555	0.549525	2.359453
H	1.016975	1.333402	1.946308
H	-2.567180	-1.727145	1.337212
H	2.399505	0.603149	2.048450
O	0.111779	0.992512	-2.613748
H	0.540776	0.275280	-2.126991
O	-2.485205	0.500707	-1.830251
H	-2.510433	-0.458417	-1.750146
O	0.189400	2.527889	1.252368
H	0.646974	2.676609	0.397447
H	-0.672627	2.131100	1.021357
O	1.565153	2.871235	-1.114127
H	2.343529	2.342237	-0.911792
H	1.053879	2.308335	-1.723696
O	-2.253190	1.272848	0.707490
H	-2.367971	1.030145	-0.247836
H	-3.026470	1.797225	0.941051

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	F4	1.387792
B1	F2	1.406166
B1	O5	1.494962
B1	F3	1.388305
O5	H6	1.052698
O5	H7	1.036081
H8	O16	0.963354
H9	O18	0.978725
O10	H14	0.963831
O10	H11	0.990938
O12	H15	0.964069
O12	H13	1.003763
O16	H17	0.967157
O18	H19	0.962794
O20	H22	0.976677
O20	H21	0.981010
O23	H24	0.962625
O23	H25	0.974593
O26	H28	0.963060
O26	H27	0.992334

Solvation input


CPCM Dielectric	-0.08320563Eh
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	-934.31454181	Eh
Nuclear Repulsion	941.18105765	Eh
Electronic Energy	-1875.49559946	Eh
One Electron Energy	-3170.01208847	Eh
Two Electron Energy	1294.51648901	Eh
Potential Energy	-1862.85077186	Eh
Kinetic Energy	928.53623004	Eh
Virial Ratio	2.00622303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.39703	8.00403	-1.39300
y	18.80426	-17.85041	0.95385
z	1.08394	-2.88027	-1.79633
μ [Debye]			6.26598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31454181	Eh
Dispersion correction	-0.01141172	Eh
Final Single Point Energy	-934.23035568	Eh
CPCM Dielectric	-0.08320563	Eh
Nuclear Repulsion	941.18105765	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF176_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495865
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