/9H2O/9Agua-BF3/gas CONF10

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.859845	-1.583499	-0.138458
F	-0.268192	-2.424042	-0.162178
F	0.935987	-0.965565	1.129986
F	2.009178	-2.291649	-0.370886
O	0.683918	-0.553477	-1.202003
H	-0.251420	-0.341087	-1.597509
H	1.284252	0.307173	-1.166076
H	-3.752636	0.667619	1.995002
H	4.061613	-0.570893	0.108901
H	-1.908151	-1.985535	0.028392
O	2.072186	1.494340	-1.014103
H	1.525842	2.142327	-0.524644
O	-1.547606	0.060224	-2.143791
H	-2.226539	-0.565211	-1.871183
H	2.804797	1.222614	-0.426476
H	-1.820960	0.935578	-1.759451
O	3.847483	0.188826	0.657182
H	3.220433	-0.164802	1.293695
O	-2.975999	0.643323	1.434028
H	-2.978103	-0.226903	0.979571
O	-2.825711	-1.655154	0.018240
H	-3.392386	-2.425234	0.095722
O	-2.221819	2.281501	-0.869487
H	-2.644311	1.921814	-0.077238
H	-1.394591	2.679956	-0.552236
O	-0.415633	1.329027	2.314899
H	0.081292	0.526547	2.119076
H	-1.343477	1.089711	2.141272
O	0.244855	2.984878	0.398543
H	0.038755	2.407854	1.185584
H	0.415815	3.867510	0.732427

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	1.369841
B1	O5	1.490981
B1	F3	1.413008
B1	F2	1.406962
O5	H6	1.037493
O5	H7	1.049957
H8	O19	0.958356
H9	O17	0.961060
H10	O21	0.975280
O11	H15	0.977681
O11	H12	0.978749
O13	H14	0.962514
O13	H16	0.994326
O17	H18	0.960934
O19	H20	0.981748
O21	H22	0.959243
O23	H24	0.967229
O23	H25	0.971453
O26	H28	0.973814
O26	H27	0.963979
O29	H31	0.959033
O29	H30	0.997430

Total SCF energy

	Value	Units
Total Energy	-1010.55751442	Eh
Nuclear Repulsion	1095.27438013	Eh
Electronic Energy	-2105.83189456	Eh
One Electron Energy	-3583.14452539	Eh
Two Electron Energy	1477.31263084	Eh
Potential Energy	-2014.99425078	Eh
Kinetic Energy	1004.43673636	Eh
Virial Ratio	2.00609374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03824	9.14182	-1.89641
y	17.63899	-17.40795	0.23105
z	1.72743	-0.24003	1.48739
μ [Debye]			6.15415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55751442	Eh
Dispersion correction	-0.0134197	Eh
Final Single Point Energy	-1010.46091747	Eh
Nuclear Repulsion	1095.27438013	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.862301	-1.583960	-0.140790
F	-0.265411	-2.424079	-0.161165
F	0.942259	-0.965859	1.127205
F	2.010589	-2.292647	-0.376998
O	0.684222	-0.553501	-1.203281
H	-0.251443	-0.341038	-1.597997
H	1.284564	0.307081	-1.167189
H	-3.755660	0.671177	1.993565
H	4.062139	-0.572499	0.110986
H	-1.907325	-1.984590	0.031627
O	2.072780	1.493754	-1.013957
H	1.526137	2.142667	-0.525985
O	-1.548692	0.058748	-2.141934
H	-2.226244	-0.567108	-1.865114
H	2.804926	1.222704	-0.424613
H	-1.821166	0.934952	-1.758552
O	3.846452	0.187908	0.658480
H	3.216082	-0.164220	1.293521
O	-2.977892	0.646147	1.433894
H	-2.979880	-0.224129	0.979175
O	-2.825191	-1.655286	0.020089
H	-3.390485	-2.425958	0.097538
O	-2.219359	2.283296	-0.870484
H	-2.645364	1.925458	-0.079145
H	-1.392499	2.680888	-0.550820
O	-0.414156	1.324304	2.313372
H	0.083165	0.521849	2.116468
H	-1.342577	1.086368	2.139451
O	0.248747	2.983203	0.400546
H	0.020188	2.414653	1.187399
H	0.417532	3.867482	0.731489

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	1.369889
B1	O5	1.490787
B1	F3	1.412888
B1	F2	1.406396
O5	H6	1.037502
O5	H7	1.049912
H8	O19	0.958531
H9	O17	0.961504
H10	O21	0.975219
O11	H15	0.978178
O11	H12	0.978787
O13	H14	0.963017
O13	H16	0.994463
O17	H18	0.961581
O19	H20	0.981913
O21	H22	0.958901
O23	H24	0.967339
O23	H25	0.971577
O26	H28	0.974078
O26	H27	0.964382
O29	H31	0.959146
O29	H30	0.997309

Total SCF energy

	Value	Units
Total Energy	-1010.55758312	Eh
Nuclear Repulsion	1095.29549159	Eh
Electronic Energy	-2105.85307471	Eh
One Electron Energy	-3583.19253800	Eh
Two Electron Energy	1477.33946329	Eh
Potential Energy	-2014.99010845	Eh
Kinetic Energy	1004.43252533	Eh
Virial Ratio	2.00609803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.08378	9.16167	-1.92211
y	17.65277	-17.41136	0.24141
z	1.74991	-0.25950	1.49041
μ [Debye]			6.21265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55758312	Eh
Dispersion correction	-0.01342045	Eh
Final Single Point Energy	-1010.460927	Eh
Nuclear Repulsion	1095.29549159	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.865989	-1.584202	-0.143921
F	-0.261411	-2.423857	-0.160187
F	0.950382	-0.966020	1.123765
F	2.013143	-2.293400	-0.384789
O	0.684991	-0.553034	-1.204965
H	-0.251224	-0.340872	-1.598595
H	1.285061	0.307785	-1.168222
H	-3.760247	0.675797	1.991791
H	4.062239	-0.573201	0.114135
H	-1.905956	-1.983717	0.036034
O	2.071859	1.494881	-1.013374
H	1.524919	2.142110	-0.523299
O	-1.550403	0.056522	-2.139019
H	-2.226148	-0.569326	-1.856363
H	2.804461	1.222790	-0.424348
H	-1.821493	0.934098	-1.757677
O	3.844242	0.187675	0.660587
H	3.209586	-0.163089	1.292799
O	-2.982320	0.650575	1.432152
H	-2.982750	-0.220858	0.979591
O	-2.824022	-1.655328	0.023375
H	-3.388097	-2.426732	0.099838
O	-2.218967	2.285646	-0.872843
H	-2.646756	1.930327	-0.081303
H	-1.391685	2.682401	-0.553136
O	-0.416528	1.321750	2.310739
H	0.082833	0.519856	2.114677
H	-1.344793	1.083251	2.136411
O	0.244242	2.983678	0.400777
H	0.030098	2.407098	1.185045
H	0.417530	3.865147	0.737062

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	1.370015
B1	O5	1.490598
B1	F3	1.412904
B1	F2	1.405815
O5	H6	1.037524
O5	H7	1.049973
H8	O19	0.958646
H9	O17	0.961803
H10	O21	0.975113
O11	H15	0.978617
O11	H12	0.978888
O13	H14	0.963437
O13	H16	0.994511
O17	H18	0.962037
O19	H20	0.981940
O21	H22	0.958693
O23	H24	0.967363
O23	H25	0.971608
O26	H28	0.974140
O26	H27	0.964798
O29	H31	0.959220
O29	H30	0.996684

Total SCF energy

	Value	Units
Total Energy	-1010.55768598	Eh
Nuclear Repulsion	1095.29305627	Eh
Electronic Energy	-2105.85074225	Eh
One Electron Energy	-3583.17843973	Eh
Two Electron Energy	1477.32769748	Eh
Potential Energy	-2014.98687523	Eh
Kinetic Energy	1004.42918925	Eh
Virial Ratio	2.00610147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.11007	9.19307	-1.91700
y	17.64850	-17.41266	0.23584
z	1.78564	-0.28362	1.50202
μ [Debye]			6.21913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55768598	Eh
Dispersion correction	-0.01342432	Eh
Final Single Point Energy	-1010.46095885	Eh
Nuclear Repulsion	1095.29305627	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.874041	-1.585290	-0.150782
F	-0.253281	-2.424096	-0.159133
F	0.966785	-0.966876	1.116640
F	2.019674	-2.294667	-0.399852
O	0.686610	-0.552542	-1.208906
H	-0.251524	-0.341537	-1.598997
H	1.285193	0.309401	-1.171072
H	-3.767338	0.686352	1.989096
H	4.062428	-0.571973	0.120560
H	-1.902567	-1.983554	0.045023
O	2.072174	1.495597	-1.012880
H	1.525091	2.141657	-0.521380
O	-1.553810	0.052489	-2.132833
H	-2.226926	-0.572231	-1.841035
H	2.804281	1.221823	-0.423763
H	-1.822837	0.932580	-1.756013
O	3.838857	0.187893	0.666104
H	3.198023	-0.163832	1.291482
O	-2.988994	0.658055	1.430152
H	-2.991157	-0.214027	0.979714
O	-2.820523	-1.655654	0.032041
H	-3.383995	-2.428070	0.104031
O	-2.216317	2.290501	-0.877445
H	-2.648711	1.940042	-0.086363
H	-1.389020	2.685891	-0.555787
O	-0.418677	1.313287	2.306277
H	0.079250	0.511077	2.108448
H	-1.348213	1.078917	2.133126
O	0.243080	2.982302	0.402772
H	0.029468	2.402201	1.184557
H	0.417783	3.862012	0.742873

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	1.370302
B1	O5	1.490411
B1	F3	1.413293
B1	F2	1.405176
O5	H6	1.037685
O5	H7	1.050085
H8	O19	0.958665
H9	O17	0.961768
H10	O21	0.974849
O11	H15	0.978771
O11	H12	0.978910
O13	H14	0.963590
O13	H16	0.994449
O17	H18	0.962017
O19	H20	0.981543
O21	H22	0.958806
O23	H24	0.967263
O23	H25	0.971709
O26	H28	0.974139
O26	H27	0.964681
O29	H31	0.959208
O29	H30	0.996662

Total SCF energy

	Value	Units
Total Energy	-1010.55780646	Eh
Nuclear Repulsion	1095.29022197	Eh
Electronic Energy	-2105.84802843	Eh
One Electron Energy	-3583.17001440	Eh
Two Electron Energy	1477.32198597	Eh
Potential Energy	-2014.98763945	Eh
Kinetic Energy	1004.42983299	Eh
Virial Ratio	2.00610095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.19969	9.25901	-1.94068
y	17.65863	-17.41881	0.23981
z	1.84869	-0.33745	1.51123
μ [Debye]			6.28168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55780646	Eh
Dispersion correction	-0.01342786	Eh
Final Single Point Energy	-1010.46098207	Eh
Nuclear Repulsion	1095.29022197	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.894636	-1.589043	-0.170277
F	-0.233685	-2.425266	-0.161374
F	1.006751	-0.971024	1.097580
F	2.036960	-2.298280	-0.437430
O	0.692921	-0.552237	-1.221385
H	-0.250443	-0.344128	-1.601522
H	1.288315	0.312120	-1.179627
H	-3.787136	0.712223	1.983673
H	4.066783	-0.565286	0.138488
H	-1.893811	-1.980425	0.072094
O	2.074120	1.497369	-1.012273
H	1.524732	2.141921	-0.521684
O	-1.562605	0.042206	-2.114625
H	-2.230062	-0.576904	-1.797815
H	2.801368	1.220208	-0.418641
H	-1.823690	0.929983	-1.750957
O	3.825776	0.190331	0.682331
H	3.165037	-0.166942	1.284086
O	-3.011469	0.681909	1.421291
H	-3.002412	-0.200149	0.991956
O	-2.812380	-1.655793	0.055811
H	-3.373499	-2.431370	0.115766
O	-2.209704	2.305689	-0.891748
H	-2.653176	1.966972	-0.102121
H	-1.380494	2.693396	-0.565031
O	-0.426866	1.289296	2.294434
H	0.066453	0.486178	2.090785
H	-1.359276	1.066029	2.122722
O	0.241986	2.976907	0.408934
H	0.024445	2.389462	1.184434
H	0.419451	3.852320	0.758557

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	F2	1.404442
B1	F4	1.370873
B1	O5	1.490129
B1	F3	1.414913
O5	H7	1.050405
O5	H6	1.038147
H8	O19	0.958568
H9	O17	0.961669
H10	O21	0.974382
O11	H15	0.978829
O11	H12	0.978750
O13	H14	0.963932
O13	H16	0.994267
O17	H18	0.962460
O19	H20	0.981039
O21	H22	0.959150
O23	H24	0.966906
O23	H25	0.971931
O26	H28	0.974023
O26	H27	0.964280
O29	H31	0.959207
O29	H30	0.996903

Total SCF energy

	Value	Units
Total Energy	-1010.55803458	Eh
Nuclear Repulsion	1095.07253918	Eh
Electronic Energy	-2105.63057377	Eh
One Electron Energy	-3582.70508693	Eh
Two Electron Energy	1477.07451316	Eh
Potential Energy	-2014.98009355	Eh
Kinetic Energy	1004.42205897	Eh
Virial Ratio	2.00610896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41544	9.42403	-1.99141
y	17.68641	-17.44330	0.24312
z	2.03311	-0.48929	1.54383
μ [Debye]			6.43443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55803458	Eh
Dispersion correction	-0.01343582	Eh
Final Single Point Energy	-1010.46097572	Eh
Nuclear Repulsion	1095.07253918	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.894218	-1.589594	-0.171636
F	-0.234222	-2.426241	-0.166485
F	1.001786	-0.971931	1.096937
F	2.037682	-2.297667	-0.434026
O	0.694581	-0.553056	-1.223340
H	-0.249316	-0.344979	-1.601864
H	1.289711	0.311411	-1.180945
H	-3.786485	0.714516	1.986176
H	4.071831	-0.560283	0.139794
H	-1.892838	-1.983028	0.072715
O	2.074810	1.497346	-1.013291
H	1.525718	2.141458	-0.522010
O	-1.561725	0.042814	-2.113539
H	-2.229841	-0.575355	-1.798407
H	2.802995	1.220967	-0.420734
H	-1.823612	0.930362	-1.750677
O	3.824480	0.193079	0.683855
H	3.164217	-0.169892	1.281918
O	-3.009306	0.679638	1.426117
H	-3.012626	-0.195748	0.985031
O	-2.810956	-1.657246	0.061717
H	-3.373256	-2.432209	0.117490
O	-2.209434	2.306096	-0.892335
H	-2.653671	1.966860	-0.103514
H	-1.381254	2.694287	-0.564073
O	-0.426808	1.288781	2.295032
H	0.063829	0.484412	2.090054
H	-1.359784	1.068016	2.124021
O	0.243253	2.975460	0.409098
H	0.025466	2.388335	1.184786
H	0.419590	3.851060	0.758552

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	F2	1.404771
B1	F4	1.370301
B1	O5	1.490083
B1	F3	1.415046
O5	H7	1.050371
O5	H6	1.038036
H8	O19	0.958587
H9	O17	0.961634
H10	O21	0.974267
O11	H15	0.978653
O11	H12	0.978642
O13	H14	0.963234
O13	H16	0.993979
O17	H18	0.961964
O19	H20	0.980239
O21	H22	0.959093
O23	H24	0.966781
O23	H25	0.971767
O26	H28	0.973872
O26	H27	0.964236
O29	H31	0.959108
O29	H30	0.996915

Total SCF energy

	Value	Units
Total Energy	-1010.55798518	Eh
Nuclear Repulsion	1095.06292752	Eh
Electronic Energy	-2105.62091270	Eh
One Electron Energy	-3582.69452230	Eh
Two Electron Energy	1477.07360960	Eh
Potential Energy	-2014.98672864	Eh
Kinetic Energy	1004.42874346	Eh
Virial Ratio	2.00610222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41336	9.41827	-1.99509
y	17.69635	-17.44565	0.25070
z	2.02404	-0.50102	1.52302
μ [Debye]			6.41160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55798518	Eh
Dispersion correction	-0.01343115	Eh
Final Single Point Energy	-1010.46099378	Eh
Nuclear Repulsion	1095.06292752	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.889456	-1.589358	-0.169764
F	-0.238913	-2.426426	-0.171207
F	0.989845	-0.971976	1.099265
F	2.034043	-2.297090	-0.425630
O	0.694860	-0.553719	-1.223370
H	-0.248438	-0.344492	-1.601865
H	1.290288	0.310445	-1.181083
H	-3.782930	0.710255	1.988652
H	4.078329	-0.556298	0.139061
H	-1.894518	-1.983507	0.068736
O	2.075478	1.496678	-1.014394
H	1.526278	2.140216	-0.522309
O	-1.559795	0.044363	-2.115982
H	-2.228194	-0.574698	-1.803304
H	2.804952	1.221704	-0.422664
H	-1.823030	0.930863	-1.751713
O	3.826035	0.195337	0.683288
H	3.166924	-0.171556	1.280026
O	-3.007435	0.677475	1.426152
H	-3.007436	-0.199968	0.988348
O	-2.812608	-1.657270	0.059741
H	-3.375106	-2.431643	0.117285
O	-2.209763	2.304166	-0.890680
H	-2.654266	1.965626	-0.101642
H	-1.382331	2.693716	-0.562303
O	-0.426933	1.292175	2.296578
H	0.064087	0.487536	2.092982
H	-1.359520	1.069625	2.125420
O	0.244306	2.974960	0.408049
H	0.025127	2.389406	1.184493
H	0.420213	3.851136	0.756281

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	F2	1.404956
B1	F4	1.369829
B1	O5	1.490135
B1	F3	1.414805
O5	H7	1.050287
O5	H6	1.037712
H8	O19	0.958579
H9	O17	0.961660
H10	O21	0.974372
O11	H15	0.978717
O11	H12	0.978728
O13	H14	0.963204
O13	H16	0.993915
O17	H18	0.961839
O19	H20	0.980601
O21	H22	0.958837
O23	H24	0.966837
O23	H25	0.971712
O26	H28	0.973931
O26	H27	0.964363
O29	H31	0.959111
O29	H30	0.996884

Total SCF energy

	Value	Units
Total Energy	-1010.55795569	Eh
Nuclear Repulsion	1095.10157407	Eh
Electronic Energy	-2105.65952976	Eh
One Electron Energy	-3582.77943556	Eh
Two Electron Energy	1477.11990580	Eh
Potential Energy	-2014.98979380	Eh
Kinetic Energy	1004.43183811	Eh
Virial Ratio	2.00609909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35286	9.37779	-1.97507
y	17.69255	-17.44570	0.24686
z	2.00938	-0.48657	1.52280
μ [Debye]			6.37011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55795569	Eh
Dispersion correction	-0.01342846	Eh
Final Single Point Energy	-1010.46101094	Eh
Nuclear Repulsion	1095.10157407	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.888073	-1.590254	-0.172519
F	-0.240556	-2.427156	-0.177699
F	0.984954	-0.973614	1.097426
F	2.032957	-2.298020	-0.425345
O	0.697087	-0.554674	-1.227052
H	-0.246517	-0.343797	-1.603477
H	1.293058	0.309084	-1.183850
H	-3.784164	0.710560	1.991221
H	4.090027	-0.548592	0.143738
H	-1.893862	-1.983046	0.072083
O	2.077001	1.496249	-1.015954
H	1.525445	2.139652	-0.526131
O	-1.560252	0.044076	-2.113952
H	-2.227671	-0.574327	-1.796785
H	2.803939	1.222337	-0.420471
H	-1.821801	0.931683	-1.750931
O	3.825884	0.199379	0.687540
H	3.160521	-0.173444	1.274635
O	-3.009718	0.679251	1.427203
H	-3.007536	-0.199150	0.990936
O	-2.812200	-1.657442	0.063632
H	-3.374295	-2.432222	0.119772
O	-2.209608	2.307237	-0.892339
H	-2.654955	1.968657	-0.103977
H	-1.380348	2.692829	-0.563603
O	-0.428709	1.290476	2.296278
H	0.061288	0.485351	2.091653
H	-1.361619	1.069481	2.123988
O	0.245025	2.972698	0.408328
H	0.024680	2.386448	1.184005
H	0.422887	3.847967	0.758070

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	F2	1.405075
B1	F4	1.369530
B1	O5	1.490282
B1	F3	1.415059
O5	H7	1.050298
O5	H6	1.037571
H8	O19	0.958574
H9	O17	0.961745
H10	O21	0.974389
O11	H15	0.978809
O11	H12	0.978830
O13	H14	0.963569
O13	H16	0.994001
O17	H18	0.962489
O19	H20	0.980776
O21	H22	0.958846
O23	H24	0.966688
O23	H25	0.971813
O26	H28	0.974086
O26	H27	0.964466
O29	H31	0.959192
O29	H30	0.996953

Total SCF energy

	Value	Units
Total Energy	-1010.55794447	Eh
Nuclear Repulsion	1094.96927950	Eh
Electronic Energy	-2105.52722397	Eh
One Electron Energy	-3582.50298665	Eh
Two Electron Energy	1476.97576268	Eh
Potential Energy	-2014.98573656	Eh
Kinetic Energy	1004.42779209	Eh
Virial Ratio	2.00610313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.32812	9.36425	-1.96387
y	17.69865	-17.45571	0.24294
z	2.03135	-0.50917	1.52218
μ [Debye]			6.34576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55794447	Eh
Dispersion correction	-0.01342677	Eh
Final Single Point Energy	-1010.46101463	Eh
Nuclear Repulsion	1094.9692795	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF10_orca
B	0.888073	-1.590254	-0.172519
F	-0.240556	-2.427156	-0.177699
F	0.984954	-0.973614	1.097426
F	2.032957	-2.298020	-0.425345
O	0.697087	-0.554674	-1.227052
H	-0.246517	-0.343797	-1.603477
H	1.293058	0.309084	-1.183850
H	-3.784164	0.710560	1.991221
H	4.090027	-0.548592	0.143738
H	-1.893862	-1.983046	0.072083
O	2.077001	1.496249	-1.015954
H	1.525445	2.139652	-0.526131
O	-1.560252	0.044076	-2.113952
H	-2.227671	-0.574327	-1.796785
H	2.803939	1.222337	-0.420471
H	-1.821801	0.931683	-1.750931
O	3.825884	0.199379	0.687540
H	3.160521	-0.173444	1.274635
O	-3.009718	0.679251	1.427203
H	-3.007536	-0.199150	0.990936
O	-2.812200	-1.657442	0.063632
H	-3.374295	-2.432222	0.119772
O	-2.209608	2.307237	-0.892339
H	-2.654955	1.968657	-0.103977
H	-1.380348	2.692829	-0.563603
O	-0.428709	1.290476	2.296278
H	0.061288	0.485351	2.091653
H	-1.361619	1.069481	2.123988
O	0.245025	2.972698	0.408328
H	0.024680	2.386448	1.184005
H	0.422887	3.847967	0.758070

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	F2	1.405075
B1	F4	1.369530
B1	O5	1.490282
B1	F3	1.415059
O5	H7	1.050298
O5	H6	1.037571
H8	O19	0.958574
H9	O17	0.961745
H10	O21	0.974389
O11	H15	0.978809
O11	H12	0.978830
O13	H14	0.963569
O13	H16	0.994001
O17	H18	0.962489
O19	H20	0.980776
O21	H22	0.958846
O23	H24	0.966688
O23	H25	0.971813
O26	H28	0.974086
O26	H27	0.964466
O29	H31	0.959192
O29	H30	0.996953

Total SCF energy

	Value	Units
Total Energy	-1010.55794114	Eh
Nuclear Repulsion	1094.96927950	Eh
Electronic Energy	-2105.52722064	Eh
One Electron Energy	-3582.50279422	Eh
Two Electron Energy	1476.97557358	Eh
Potential Energy	-2014.98552127	Eh
Kinetic Energy	1004.42758013	Eh
Virial Ratio	2.00610334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.32812	9.36428	-1.96384
y	17.69865	-17.45570	0.24295
z	2.03135	-0.50918	1.52217
μ [Debye]			6.34569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55794114	Eh
Dispersion correction	-0.01342677	Eh
Final Single Point Energy	-1010.4610113	Eh
Nuclear Repulsion	1094.9692795	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498015
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges