/8H2O/8h2O-BF3/water CONF58

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.734894	-1.894457	0.258743
F	-0.036032	-1.490806	-0.830451
F	0.227090	-3.069747	0.784012
F	2.064229	-2.057989	-0.137783
O	0.713314	-0.867592	1.347881
H	1.121951	0.064974	1.122561
H	-0.205284	-0.738654	1.831544
H	-2.925418	2.864672	1.094932
H	-0.057061	2.208847	-1.381876
O	-1.469164	-0.570198	2.504144
H	-1.692268	-1.421037	2.899759
O	1.709884	1.365884	0.813017
H	0.980181	1.895567	0.418348
H	-2.150697	-0.421601	1.789782
H	2.298515	1.175251	0.055708
O	-2.913400	2.506878	0.201002
H	-1.977698	2.581071	-0.081955
O	-0.282198	2.671831	-0.535758
H	-0.041361	3.595139	-0.678245
O	0.510105	1.282375	-2.706098
H	1.400570	1.030034	-2.398868
H	0.004919	0.462892	-2.664926
O	2.963163	0.540112	-1.532697
H	3.864475	0.703537	-1.831801
H	2.921734	-0.404081	-1.338759
O	-3.189628	-0.146211	0.563561
H	-3.116473	0.826375	0.404728
H	-2.759551	-0.555311	-0.194480

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	1.383864
B1	F4	1.396820
B1	O5	1.497043
B1	F2	1.394132
O5	H6	1.042800
O5	H7	1.046125
H8	O16	0.962950
H9	O18	0.990432
O10	H14	0.998439
O10	H11	0.964476
O12	H15	0.977929
O12	H13	0.984273
O16	H17	0.980361
O18	H19	0.964781
O20	H22	0.963567
O20	H21	0.975189
O23	H24	0.963605
O23	H25	0.964795
O26	H27	0.988182
O26	H28	0.962785

Solvation input


CPCM Dielectric	-0.07878286Eh
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	-934.31302191	Eh
Nuclear Repulsion	925.98566108	Eh
Electronic Energy	-1860.29868299	Eh
One Electron Energy	-3140.13033324	Eh
Two Electron Energy	1279.83165025	Eh
Potential Energy	-1862.83846265	Eh
Kinetic Energy	928.52544074	Eh
Virial Ratio	2.00623309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79952	6.96053	1.16100
y	21.97259	-19.14998	2.82262
z	-1.39212	0.48081	-0.91131
μ [Debye]			8.09617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31302191	Eh
Dispersion correction	-0.01112893	Eh
Final Single Point Energy	-934.23038421	Eh
CPCM Dielectric	-0.07878286	Eh
Nuclear Repulsion	925.98566108	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.732955	-1.890192	0.261598
F	-0.041861	-1.481352	-0.823525
F	0.226174	-3.068485	0.784355
F	2.060931	-2.055751	-0.140759
O	0.715466	-0.865871	1.352580
H	1.124281	0.066470	1.127506
H	-0.203357	-0.737466	1.835696
H	-2.925646	2.859507	1.093553
H	-0.058068	2.203540	-1.377471
O	-1.471622	-0.571894	2.504645
H	-1.696525	-1.422789	2.898417
O	1.713076	1.366402	0.813560
H	0.983856	1.896796	0.419827
H	-2.151090	-0.422509	1.788045
H	2.299062	1.174449	0.054706
O	-2.912606	2.504488	0.199050
H	-1.976155	2.580471	-0.081839
O	-0.278785	2.671185	-0.533390
H	-0.036038	3.591911	-0.681142
O	0.505433	1.282010	-2.706291
H	1.397611	1.033629	-2.401273
H	0.003496	0.461893	-2.658108
O	2.960131	0.538103	-1.534874
H	3.860064	0.706048	-1.833954
H	2.923801	-0.406516	-1.344153
O	-3.186180	-0.149144	0.557722
H	-3.117813	0.824353	0.402907
H	-2.751808	-0.551523	-0.201352

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	1.385091
B1	F4	1.397434
B1	O5	1.496590
B1	F2	1.394626
O5	H6	1.042616
O5	H7	1.046004
H8	O16	0.962468
H9	O18	0.989889
O10	H14	0.998753
O10	H11	0.964189
O12	H15	0.977796
O12	H13	0.983923
O16	H17	0.980618
O18	H19	0.963583
O20	H22	0.962733
O20	H21	0.975044
O23	H24	0.963086
O23	H25	0.964365
O26	H27	0.988098
O26	H28	0.962695

Solvation input


CPCM Dielectric	-0.07867760Eh
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	-934.31309148	Eh
Nuclear Repulsion	926.28124319	Eh
Electronic Energy	-1860.59433467	Eh
One Electron Energy	-3140.71108204	Eh
Two Electron Energy	1280.11674738	Eh
Potential Energy	-1862.84343243	Eh
Kinetic Energy	928.53034095	Eh
Virial Ratio	2.00622785

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.77154	6.94248	1.17093
y	21.93978	-19.11438	2.82541
z	-1.40714	0.49797	-0.90917
μ [Debye]			8.11013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31309148	Eh
Dispersion correction	-0.0111376	Eh
Final Single Point Energy	-934.2304422	Eh
CPCM Dielectric	-0.0786776	Eh
Nuclear Repulsion	926.28124319	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.727887	-1.879293	0.270404
F	-0.056296	-1.460677	-0.805477
F	0.223878	-3.063250	0.789291
F	2.052639	-2.048066	-0.144524
O	0.720100	-0.861105	1.365572
H	1.130090	0.070086	1.138937
H	-0.200126	-0.733516	1.844588
H	-2.923586	2.847623	1.091236
H	-0.052368	2.201954	-1.371280
O	-1.478718	-0.573947	2.504582
H	-1.704916	-1.425155	2.896219
O	1.722654	1.366877	0.816579
H	0.993554	1.897596	0.423921
H	-2.151920	-0.428583	1.780790
H	2.302899	1.170647	0.054396
O	-2.911287	2.500216	0.194182
H	-1.973755	2.576546	-0.083822
O	-0.271284	2.667679	-0.526797
H	-0.026150	3.586574	-0.673500
O	0.492864	1.280835	-2.705131
H	1.386607	1.032490	-2.405961
H	-0.008262	0.461740	-2.647438
O	2.953257	0.537419	-1.542323
H	3.851129	0.709938	-1.843028
H	2.922505	-0.408282	-1.357977
O	-3.177635	-0.153528	0.542091
H	-3.106624	0.819164	0.385592
H	-2.738412	-0.554187	-0.215064

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	1.387452
B1	F4	1.398434
B1	O5	1.495380
B1	F2	1.395601
O5	H6	1.042388
O5	H7	1.045252
H8	O16	0.962054
H9	O18	0.988926
O10	H14	0.999103
O10	H11	0.963898
O12	H15	0.977811
O12	H13	0.983580
O16	H17	0.980856
O18	H19	0.962279
O20	H22	0.961963
O20	H21	0.974656
O23	H24	0.962476
O23	H25	0.963991
O26	H27	0.987757
O26	H28	0.962667

Solvation input


CPCM Dielectric	-0.07861320Eh
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	-934.31322801	Eh
Nuclear Repulsion	927.04676229	Eh
Electronic Energy	-1861.35999030	Eh
One Electron Energy	-3142.21596701	Eh
Two Electron Energy	1280.85597670	Eh
Potential Energy	-1862.84421153	Eh
Kinetic Energy	928.53098352	Eh
Virial Ratio	2.00622730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.69779	6.89907	1.20128
y	21.83868	-19.02772	2.81097
z	-1.47411	0.55459	-0.91952
μ [Debye]			8.11393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31322801	Eh
Dispersion correction	-0.01115776	Eh
Final Single Point Energy	-934.23051295	Eh
CPCM Dielectric	-0.0786132	Eh
Nuclear Repulsion	927.04676229	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.720519	-1.866213	0.282308
F	-0.077160	-1.436188	-0.780032
F	0.220788	-3.055642	0.797210
F	2.039949	-2.036261	-0.150610
O	0.726397	-0.856430	1.383922
H	1.138577	0.073395	1.154600
H	-0.195188	-0.728200	1.857631
H	-2.924358	2.831416	1.085275
H	-0.050931	2.197303	-1.361393
O	-1.487185	-0.575490	2.504054
H	-1.716390	-1.428622	2.889810
O	1.736499	1.365185	0.821625
H	1.005808	1.896207	0.431890
H	-2.151387	-0.430665	1.771660
H	2.308265	1.163047	0.054317
O	-2.906763	2.492875	0.184667
H	-1.967408	2.573511	-0.085487
O	-0.259787	2.665264	-0.515509
H	-0.011562	3.582661	-0.666427
O	0.475603	1.278979	-2.703084
H	1.372882	1.032213	-2.413497
H	-0.024460	0.459991	-2.631924
O	2.943653	0.537706	-1.553178
H	3.839435	0.717076	-1.856247
H	2.919473	-0.409825	-1.376898
O	-3.164101	-0.163967	0.518566
H	-3.101672	0.810941	0.370041
H	-2.710840	-0.552425	-0.237195

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	1.389099
B1	F4	1.399010
B1	O5	1.494406
B1	F2	1.396345
O5	H6	1.042620
O5	H7	1.044108
H8	O16	0.962296
H9	O18	0.989004
O10	H14	0.999270
O10	H11	0.963938
O12	H15	0.978027
O12	H13	0.983762
O16	H17	0.980751
O18	H19	0.962294
O20	H21	0.974610
O20	H22	0.962220
O23	H24	0.962523
O23	H25	0.964092
O26	H28	0.963078
O26	H27	0.988131

Solvation input


CPCM Dielectric	-0.07840345Eh
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	-934.31345034	Eh
Nuclear Repulsion	928.13807984	Eh
Electronic Energy	-1862.45153018	Eh
One Electron Energy	-3144.38555754	Eh
Two Electron Energy	1281.93402735	Eh
Potential Energy	-1862.83694425	Eh
Kinetic Energy	928.52349391	Eh
Virial Ratio	2.00623566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60206	6.83326	1.23120
y	21.71992	-18.91653	2.80338
z	-1.56493	0.63245	-0.93248
μ [Debye]			8.13547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31345034	Eh
Dispersion correction	-0.01118585	Eh
Final Single Point Energy	-934.23057741	Eh
CPCM Dielectric	-0.07840345	Eh
Nuclear Repulsion	928.13807984	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.711845	-1.856091	0.294361
F	-0.099221	-1.416590	-0.753997
F	0.216601	-3.048470	0.806777
F	2.025034	-2.024602	-0.156780
O	0.731858	-0.853373	1.402359
H	1.147440	0.074967	1.169945
H	-0.190533	-0.721693	1.871119
H	-2.927748	2.816453	1.078085
H	-0.048965	2.195097	-1.350445
O	-1.495278	-0.573818	2.502289
H	-1.724643	-1.428888	2.883889
O	1.749932	1.360965	0.826586
H	1.018061	1.893844	0.440462
H	-2.149091	-0.434331	1.759765
H	2.314357	1.154324	0.054877
O	-2.902129	2.486620	0.174098
H	-1.960517	2.571157	-0.086775
O	-0.249023	2.664188	-0.502370
H	0.001079	3.581182	-0.656266
O	0.457152	1.276212	-2.699043
H	1.358242	1.031092	-2.419357
H	-0.042197	0.457387	-2.616245
O	2.933353	0.540018	-1.564602
H	3.827086	0.725545	-1.870976
H	2.913869	-0.409198	-1.396228
O	-3.148528	-0.173525	0.492205
H	-3.092405	0.802803	0.349672
H	-2.677052	-0.553375	-0.257284

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	1.389102
B1	F4	1.398710
B1	O5	1.494491
B1	F2	1.396440
O5	H6	1.043331
O5	H7	1.043015
H8	O16	0.962621
H9	O18	0.989596
O10	H14	0.999135
O10	H11	0.964039
O12	H15	0.978167
O12	H13	0.984219
O16	H17	0.980732
O18	H19	0.962867
O20	H21	0.974819
O20	H22	0.962642
O23	H24	0.962831
O23	H25	0.964230
O26	H28	0.963488
O26	H27	0.988272

Solvation input


CPCM Dielectric	-0.07822513Eh
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	-934.31370287	Eh
Nuclear Repulsion	929.33373905	Eh
Electronic Energy	-1863.64744192	Eh
One Electron Energy	-3146.76437068	Eh
Two Electron Energy	1283.11692876	Eh
Potential Energy	-1862.83066464	Eh
Kinetic Energy	928.51696177	Eh
Virial Ratio	2.00624301

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48822	6.76185	1.27363
y	21.61726	-18.82638	2.79088
z	-1.65900	0.71377	-0.94523
μ [Debye]			8.15938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31370287	Eh
Dispersion correction	-0.01121609	Eh
Final Single Point Energy	-934.23063218	Eh
CPCM Dielectric	-0.07822513	Eh
Nuclear Repulsion	929.33373905	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.698433	-1.846935	0.309998
F	-0.130152	-1.395494	-0.719033
F	0.208668	-3.040391	0.820711
F	2.002013	-2.011966	-0.165528
O	0.738690	-0.851776	1.426249
H	1.160438	0.074156	1.188963
H	-0.184642	-0.711954	1.887828
H	-2.938312	2.797497	1.063928
H	-0.046211	2.194970	-1.333633
O	-1.503714	-0.566646	2.500579
H	-1.733756	-1.424853	2.875285
O	1.767399	1.351864	0.833838
H	1.034079	1.888315	0.453974
H	-2.144138	-0.430844	1.746563
H	2.322778	1.141510	0.056518
O	-2.895266	2.477454	0.156624
H	-1.949663	2.569380	-0.087605
O	-0.234963	2.663906	-0.481937
H	0.015725	3.581184	-0.638350
O	0.431179	1.272245	-2.689358
H	1.337119	1.028255	-2.423606
H	-0.067805	0.454099	-2.594407
O	2.919126	0.546716	-1.580661
H	3.809567	0.738858	-1.893667
H	2.903228	-0.404677	-1.424023
O	-3.122407	-0.187940	0.453370
H	-3.075698	0.789758	0.316758
H	-2.623238	-0.558703	-0.283235

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	1.387456
B1	F4	1.397384
B1	O5	1.495987
B1	F2	1.396158
O5	H6	1.044761
O5	H7	1.041704
H8	O16	0.963058
H9	O18	0.990411
O10	H14	0.998562
O10	H11	0.964284
O12	H15	0.978223
O12	H13	0.984802
O16	H17	0.980950
O18	H19	0.963695
O20	H21	0.975132
O20	H22	0.962997
O23	H24	0.963212
O23	H25	0.964332
O26	H28	0.963962
O26	H27	0.988301

Solvation input


CPCM Dielectric	-0.07798461Eh
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	-934.31404280	Eh
Nuclear Repulsion	931.07884613	Eh
Electronic Energy	-1865.39288894	Eh
One Electron Energy	-3150.24046935	Eh
Two Electron Energy	1284.84758041	Eh
Potential Energy	-1862.82623106	Eh
Kinetic Energy	928.51218826	Eh
Virial Ratio	2.00624855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.32168	6.65403	1.33235
y	21.51522	-18.73471	2.78051
z	-1.78589	0.82109	-0.96480
μ [Debye]			8.21172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3140428	Eh
Dispersion correction	-0.01126047	Eh
Final Single Point Energy	-934.23067216	Eh
CPCM Dielectric	-0.07798461	Eh
Nuclear Repulsion	931.07884613	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.697018	-1.851346	0.308724
F	-0.129155	-1.400189	-0.721032
F	0.205467	-3.041898	0.820249
F	1.999717	-2.015997	-0.165008
O	0.737937	-0.854500	1.424818
H	1.161473	0.071060	1.187458
H	-0.184730	-0.710798	1.886781
H	-2.944155	2.799466	1.058399
H	-0.047239	2.196545	-1.330565
O	-1.501485	-0.560272	2.500427
H	-1.729126	-1.417482	2.878627
O	1.766758	1.348315	0.834425
H	1.033657	1.885930	0.455931
H	-2.141354	-0.429437	1.745911
H	2.323285	1.140643	0.057537
O	-2.894444	2.477355	0.152475
H	-1.947899	2.570447	-0.087164
O	-0.235660	2.665460	-0.478727
H	0.013468	3.583419	-0.634980
O	0.430729	1.272684	-2.685068
H	1.336314	1.028469	-2.418917
H	-0.068510	0.454530	-2.593545
O	2.918825	0.549813	-1.581042
H	3.808568	0.740812	-1.896739
H	2.900828	-0.401554	-1.425529
O	-3.119572	-0.188267	0.451731
H	-3.071335	0.788536	0.312015
H	-2.620901	-0.563744	-0.281066

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	1.385891
B1	F4	1.395907
B1	O5	1.497011
B1	F2	1.395171
O5	H6	1.045172
O5	H7	1.041813
H8	O16	0.962769
H9	O18	0.990460
O10	H14	0.997920
O10	H11	0.964191
O12	H15	0.977960
O12	H13	0.984746
O16	H17	0.980837
O18	H19	0.963913
O20	H21	0.974967
O20	H22	0.962804
O23	H24	0.963217
O23	H25	0.964161
O26	H28	0.962625
O26	H27	0.987923

Solvation input


CPCM Dielectric	-0.07798351Eh
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	-934.31406003	Eh
Nuclear Repulsion	931.23841788	Eh
Electronic Energy	-1865.55247791	Eh
One Electron Energy	-3150.56014208	Eh
Two Electron Energy	1285.00766418	Eh
Potential Energy	-1862.83978786	Eh
Kinetic Energy	928.52572783	Eh
Virial Ratio	2.00623390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.31101	6.64672	1.33571
y	21.54592	-18.76581	2.78011
z	-1.77812	0.81227	-0.96585
μ [Debye]			8.21516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31406003	Eh
Dispersion correction	-0.01126292	Eh
Final Single Point Energy	-934.23070185	Eh
CPCM Dielectric	-0.07798351	Eh
Nuclear Repulsion	931.23841788	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.687035	-1.852664	0.315083
F	-0.148707	-1.392305	-0.702711
F	0.196866	-3.041709	0.826116
F	1.982152	-2.017049	-0.173778
O	0.742286	-0.858605	1.436734
H	1.171232	0.065266	1.196955
H	-0.179863	-0.704147	1.895414
H	-2.960351	2.788721	1.036902
H	-0.045104	2.200060	-1.313433
O	-1.502188	-0.542772	2.501243
H	-1.729631	-1.398912	2.881836
O	1.776705	1.337104	0.840156
H	1.043221	1.878679	0.468634
H	-2.133320	-0.420498	1.738861
H	2.327609	1.130506	0.059018
O	-2.890763	2.471005	0.130846
H	-1.939931	2.568324	-0.091002
O	-0.228664	2.667002	-0.459668
H	0.019218	3.585375	-0.614454
O	0.413264	1.271699	-2.670520
H	1.321968	1.029192	-2.413122
H	-0.085695	0.454055	-2.571590
O	2.908361	0.557050	-1.591760
H	3.793912	0.753279	-1.916098
H	2.892807	-0.396099	-1.447556
O	-3.098601	-0.199253	0.423909
H	-3.056759	0.777687	0.284990
H	-2.578636	-0.572912	-0.294905

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	1.383925
B1	F4	1.394036
B1	O5	1.499769
B1	F2	1.395098
O5	H6	1.046435
O5	H7	1.041443
H8	O16	0.962665
H9	O18	0.990275
O10	H14	0.997249
O10	H11	0.964135
O12	H15	0.977934
O12	H13	0.984546
O16	H17	0.981208
O18	H19	0.963750
O20	H21	0.975093
O20	H22	0.962958
O23	H24	0.963276
O23	H25	0.964121
O26	H28	0.962641
O26	H27	0.987654

Solvation input


CPCM Dielectric	-0.07799477Eh
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	-934.31424297	Eh
Nuclear Repulsion	932.39845534	Eh
Electronic Energy	-1866.71269832	Eh
One Electron Energy	-3152.85820477	Eh
Two Electron Energy	1286.14550645	Eh
Potential Energy	-1862.84195709	Eh
Kinetic Energy	928.52771412	Eh
Virial Ratio	2.00623194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.18873	6.57520	1.38647
y	21.54175	-18.76155	2.78021
z	-1.82213	0.85689	-0.96524
μ [Debye]			8.26907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31424297	Eh
Dispersion correction	-0.01129667	Eh
Final Single Point Energy	-934.23071458	Eh
CPCM Dielectric	-0.07799477	Eh
Nuclear Repulsion	932.39845534	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.687323	-1.855773	0.311767
F	-0.147560	-1.396025	-0.707677
F	0.196365	-3.044797	0.823718
F	1.983078	-2.021715	-0.175414
O	0.741838	-0.860837	1.432631
H	1.170633	0.063115	1.193513
H	-0.179516	-0.705543	1.892600
H	-2.965329	2.790257	1.031317
H	-0.046093	2.200401	-1.310825
O	-1.499461	-0.537786	2.502593
H	-1.728567	-1.391246	2.888245
O	1.775849	1.335958	0.840430
H	1.042689	1.878406	0.470266
H	-2.132660	-0.416794	1.741898
H	2.326832	1.131313	0.058752
O	-2.892358	2.470535	0.126502
H	-1.940837	2.568543	-0.092304
O	-0.230189	2.667366	-0.457418
H	0.017418	3.585567	-0.611805
O	0.414904	1.273654	-2.667415
H	1.323352	1.030871	-2.409302
H	-0.083959	0.456008	-2.569367
O	2.908765	0.556622	-1.590132
H	3.793079	0.753796	-1.916932
H	2.894246	-0.396925	-1.448444
O	-3.098451	-0.199477	0.425647
H	-3.056456	0.777049	0.284502
H	-2.576497	-0.574452	-0.291271

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	1.384526
B1	F4	1.394225
B1	O5	1.499735
B1	F2	1.395587
O5	H6	1.046293
O5	H7	1.041432
H8	O16	0.962412
H9	O18	0.990076
O10	H14	0.997114
O10	H11	0.964163
O12	H15	0.977999
O12	H13	0.984274
O16	H17	0.981261
O18	H19	0.963451
O20	H21	0.975112
O20	H22	0.962820
O23	H24	0.963165
O23	H25	0.964126
O26	H28	0.962815
O26	H27	0.987567

Solvation input


CPCM Dielectric	-0.07808736Eh
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	-934.31421520	Eh
Nuclear Repulsion	932.25226518	Eh
Electronic Energy	-1866.56648038	Eh
One Electron Energy	-3152.56303139	Eh
Two Electron Energy	1285.99655101	Eh
Potential Energy	-1862.84161041	Eh
Kinetic Energy	928.52739520	Eh
Virial Ratio	2.00623226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.19471	6.57984	1.38513
y	21.57650	-18.78707	2.78943
z	-1.79243	0.83395	-0.95847
μ [Debye]			8.28259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3142152	Eh
Dispersion correction	-0.01129578	Eh
Final Single Point Energy	-934.23072996	Eh
CPCM Dielectric	-0.07808736	Eh
Nuclear Repulsion	932.25226518	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF58_orca
B	0.687323	-1.855773	0.311767
F	-0.147560	-1.396025	-0.707677
F	0.196365	-3.044797	0.823718
F	1.983078	-2.021715	-0.175414
O	0.741838	-0.860837	1.432631
H	1.170633	0.063115	1.193513
H	-0.179516	-0.705543	1.892600
H	-2.965329	2.790257	1.031317
H	-0.046093	2.200401	-1.310825
O	-1.499461	-0.537786	2.502593
H	-1.728567	-1.391246	2.888245
O	1.775849	1.335958	0.840430
H	1.042689	1.878406	0.470266
H	-2.132660	-0.416794	1.741898
H	2.326832	1.131313	0.058752
O	-2.892358	2.470535	0.126502
H	-1.940837	2.568543	-0.092304
O	-0.230189	2.667366	-0.457418
H	0.017418	3.585567	-0.611805
O	0.414904	1.273654	-2.667415
H	1.323352	1.030871	-2.409302
H	-0.083959	0.456008	-2.569367
O	2.908765	0.556622	-1.590132
H	3.793079	0.753796	-1.916932
H	2.894246	-0.396925	-1.448444
O	-3.098451	-0.199477	0.425647
H	-3.056456	0.777049	0.284502
H	-2.576497	-0.574452	-0.291271

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	1.384526
B1	F4	1.394225
B1	O5	1.499735
B1	F2	1.395587
O5	H6	1.046293
O5	H7	1.041432
H8	O16	0.962412
H9	O18	0.990076
O10	H14	0.997114
O10	H11	0.964163
O12	H15	0.977999
O12	H13	0.984274
O16	H17	0.981261
O18	H19	0.963451
O20	H21	0.975112
O20	H22	0.962820
O23	H24	0.963165
O23	H25	0.964126
O26	H28	0.962815
O26	H27	0.987567

Solvation input


CPCM Dielectric	-0.07809022Eh
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	-934.31421966	Eh
Nuclear Repulsion	932.25226518	Eh
Electronic Energy	-1866.56648484	Eh
One Electron Energy	-3152.56282265	Eh
Two Electron Energy	1285.99633781	Eh
Potential Energy	-1862.84160296	Eh
Kinetic Energy	928.52738329	Eh
Virial Ratio	2.00623227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.19471	6.58062	1.38591
y	21.57650	-18.78708	2.78942
z	-1.79243	0.83415	-0.95827
μ [Debye]			8.28326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31421966	Eh
Dispersion correction	-0.01129578	Eh
Final Single Point Energy	-934.23073442	Eh
CPCM Dielectric	-0.07809022	Eh
Nuclear Repulsion	932.25226518	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495941
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 )
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