/9H2O/9Agua-BF3/gas CONF15

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.984164	-1.245431	-0.870662
F	0.654530	-1.016623	0.475925
F	2.017111	-0.361432	-1.233245
F	1.327292	-2.553688	-1.064551
O	-0.180136	-0.924751	-1.761473
H	-0.626803	0.006062	-1.618221
H	-0.906925	-1.649073	-1.736415
H	0.409305	4.064883	-0.706954
H	3.518357	2.164899	-0.164416
H	2.099848	1.345410	2.032965
O	-1.969873	-2.678933	-1.478026
H	-2.167817	-2.549340	-0.515341
O	-1.336038	1.239627	-1.329137
H	-0.746491	1.975741	-1.077927
H	-1.606767	-3.561488	-1.573920
H	-1.886136	1.066763	-0.537174
O	2.636936	1.884845	0.092608
H	2.467128	1.043974	-0.375742
O	0.308683	3.214567	-0.275088
H	1.208173	2.835102	-0.177436
O	1.530685	0.922161	2.687248
H	1.352452	0.056781	2.309985
O	-0.842474	2.247994	2.299162
H	-0.553127	2.823379	1.579279
H	-0.026837	1.781885	2.582146
O	-2.202068	-2.083351	1.099238
H	-1.287593	-2.162009	1.381294
H	-2.386711	-1.125749	1.143567
O	-2.537024	0.688720	1.080876
H	-3.414908	1.017482	1.286103
H	-1.902397	1.232690	1.630990

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	1.405101
B1	F4	1.366333
B1	O5	1.500658
B1	F3	1.407089
O5	H6	1.042327
O5	H7	1.026398
H8	O19	0.958994
H9	O17	0.959893
H10	O21	0.964973
O11	H12	0.991332
O11	H15	0.959138
O13	H14	0.975979
O13	H16	0.979640
O17	H18	0.977369
O19	H20	0.981128
O21	H22	0.960717
O23	H24	0.965930
O23	H25	0.981122
O26	H27	0.960212
O26	H28	0.976248
O29	H31	1.000640
O29	H30	0.959626

Total SCF energy

	Value	Units
Total Energy	-1010.55895552	Eh
Nuclear Repulsion	1094.44559159	Eh
Electronic Energy	-2105.00454711	Eh
One Electron Energy	-3581.62562738	Eh
Two Electron Energy	1476.62108027	Eh
Potential Energy	-2015.01169529	Eh
Kinetic Energy	1004.45273977	Eh
Virial Ratio	2.00607915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96481	11.33432	0.36951
y	14.70238	-12.90681	1.79557
z	7.49957	-7.65826	-0.15868
μ [Debye]			4.67703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55895552	Eh
Dispersion correction	-0.0132784	Eh
Final Single Point Energy	-1010.46212535	Eh
Nuclear Repulsion	1094.44559159	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.985823	-1.244790	-0.865923
F	0.656903	-1.017255	0.481590
F	2.016841	-0.357321	-1.227363
F	1.332416	-2.552217	-1.063040
O	-0.181378	-0.924742	-1.753687
H	-0.628413	0.006741	-1.614009
H	-0.908169	-1.650089	-1.732088
H	0.409080	4.066688	-0.704835
H	3.521332	2.163745	-0.159481
H	2.099694	1.341556	2.026231
O	-1.974104	-2.678257	-1.478139
H	-2.169022	-2.547971	-0.514247
O	-1.338148	1.241432	-1.330075
H	-0.747987	1.976819	-1.077587
H	-1.605753	-3.560036	-1.571025
H	-1.888285	1.068460	-0.538208
O	2.639362	1.884730	0.094819
H	2.469378	1.046051	-0.376167
O	0.309755	3.216555	-0.272902
H	1.208869	2.837361	-0.175155
O	1.529848	0.916039	2.678849
H	1.347284	0.054285	2.293387
O	-0.842532	2.246772	2.295282
H	-0.552686	2.823118	1.576478
H	-0.026746	1.779112	2.574594
O	-2.201221	-2.085827	1.101049
H	-1.284819	-2.158426	1.380497
H	-2.388612	-1.128457	1.141283
O	-2.536561	0.687355	1.081525
H	-3.415884	1.013401	1.285413
H	-1.901722	1.236253	1.628569

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	1.405614
B1	F4	1.366875
B1	O5	1.500971
B1	F3	1.407565
O5	H6	1.042598
O5	H7	1.027044
H8	O19	0.958727
H9	O17	0.959369
H10	O21	0.965246
O11	H12	0.991996
O11	H15	0.960127
O13	H14	0.976132
O13	H16	0.979604
O17	H18	0.976783
O19	H20	0.980688
O21	H22	0.961525
O23	H24	0.965849
O23	H25	0.980932
O26	H27	0.960809
O26	H28	0.976366
O29	H31	1.001782
O29	H30	0.959732

Total SCF energy

	Value	Units
Total Energy	-1010.55917022	Eh
Nuclear Repulsion	1094.64964412	Eh
Electronic Energy	-2105.20881434	Eh
One Electron Energy	-3582.00708033	Eh
Two Electron Energy	1476.79826599	Eh
Potential Energy	-2015.00254076	Eh
Kinetic Energy	1004.44337054	Eh
Virial Ratio	2.00608875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.98306	11.35074	0.36768
y	14.69876	-12.89593	1.80283
z	7.44831	-7.62740	-0.17909
μ [Debye]			4.69887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55917022	Eh
Dispersion correction	-0.01329061	Eh
Final Single Point Energy	-1010.4621901	Eh
Nuclear Repulsion	1094.64964412	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.988197	-1.242809	-0.854081
F	0.660182	-1.021676	0.495880
F	2.015056	-0.347899	-1.212258
F	1.341972	-2.547623	-1.059098
O	-0.184145	-0.923659	-1.735375
H	-0.630577	0.009712	-1.603818
H	-0.912187	-1.649540	-1.721828
H	0.407717	4.073107	-0.698035
H	3.531851	2.160533	-0.147763
H	2.100878	1.330713	2.009643
O	-1.979997	-2.677273	-1.476803
H	-2.172875	-2.548153	-0.511194
O	-1.342364	1.246077	-1.332628
H	-0.751570	1.980067	-1.077632
H	-1.603265	-3.557381	-1.564081
H	-1.894287	1.073765	-0.541796
O	2.645918	1.887797	0.097814
H	2.474919	1.049593	-0.372913
O	0.312375	3.221559	-0.268646
H	1.211655	2.844976	-0.170839
O	1.523658	0.901811	2.654377
H	1.336367	0.047271	2.252485
O	-0.844413	2.241707	2.282748
H	-0.551137	2.822365	1.568577
H	-0.028858	1.771100	2.558119
O	-2.197772	-2.088573	1.101720
H	-1.279804	-2.154070	1.380374
H	-2.388449	-1.131845	1.144653
O	-2.537188	0.685877	1.078772
H	-3.418092	1.005544	1.285972
H	-1.899210	1.237974	1.623206

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	1.406730
B1	F4	1.367380
B1	O5	1.500974
B1	F3	1.408401
O5	H6	1.042972
O5	H7	1.028169
H8	O19	0.958436
H9	O17	0.958942
H10	O21	0.965827
O11	H12	0.993114
O11	H15	0.961319
O13	H14	0.976116
O13	H16	0.979656
O17	H18	0.976427
O19	H20	0.979840
O21	H22	0.962722
O23	H24	0.966030
O23	H25	0.981035
O26	H27	0.961563
O26	H28	0.976488
O29	H31	1.004109
O29	H30	0.959745

Total SCF energy

	Value	Units
Total Energy	-1010.55965325	Eh
Nuclear Repulsion	1095.53202602	Eh
Electronic Energy	-2106.09167927	Eh
One Electron Energy	-3583.74597507	Eh
Two Electron Energy	1477.65429580	Eh
Potential Energy	-2014.99125410	Eh
Kinetic Energy	1004.43160086	Eh
Virial Ratio	2.00610102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00457	11.37415	0.36958
y	14.68196	-12.87407	1.80789
z	7.35060	-7.54371	-0.19311
μ [Debye]			4.71594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55965325	Eh
Dispersion correction	-0.01332262	Eh
Final Single Point Energy	-1010.46224317	Eh
Nuclear Repulsion	1095.53202602	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.987698	-1.241952	-0.848709
F	0.660189	-1.026091	0.502597
F	2.012669	-0.344084	-1.204947
F	1.344815	-2.544956	-1.056713
O	-0.185251	-0.923111	-1.728092
H	-0.631230	0.010943	-1.599702
H	-0.913607	-1.648804	-1.716466
H	0.407339	4.077434	-0.693667
H	3.538669	2.160494	-0.142176
H	2.099155	1.327660	2.002564
O	-1.980048	-2.676975	-1.474299
H	-2.173515	-2.548230	-0.508589
O	-1.343125	1.247738	-1.332230
H	-0.752437	1.981456	-1.077081
H	-1.603402	-3.556811	-1.560873
H	-1.896712	1.076193	-0.542132
O	2.650380	1.890792	0.098919
H	2.477694	1.053424	-0.373513
O	0.314233	3.224341	-0.266673
H	1.214258	2.849074	-0.171500
O	1.520770	0.894500	2.643488
H	1.331387	0.044455	2.233348
O	-0.844162	2.237648	2.277560
H	-0.551374	2.818903	1.563444
H	-0.028708	1.764457	2.549893
O	-2.196966	-2.089197	1.103441
H	-1.278511	-2.153022	1.380327
H	-2.387745	-1.132237	1.143259
O	-2.537953	0.685124	1.077511
H	-3.419509	1.002085	1.285600
H	-1.900435	1.239770	1.620918

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	1.407084
B1	F4	1.366974
B1	O5	1.500261
B1	F3	1.408417
O5	H6	1.042995
O5	H7	1.028235
H8	O19	0.958520
H9	O17	0.959126
H10	O21	0.965888
O11	H12	0.993278
O11	H15	0.960973
O13	H14	0.975887
O13	H16	0.979868
O17	H18	0.976830
O19	H20	0.979759
O21	H22	0.962630
O23	H24	0.966201
O23	H25	0.981346
O26	H27	0.961405
O26	H28	0.976604
O29	H31	1.004665
O29	H30	0.959639

Total SCF energy

	Value	Units
Total Energy	-1010.55988046	Eh
Nuclear Repulsion	1096.05544216	Eh
Electronic Energy	-2106.61532262	Eh
One Electron Energy	-3584.77806249	Eh
Two Electron Energy	1478.16273987	Eh
Potential Energy	-2014.99286032	Eh
Kinetic Energy	1004.43297986	Eh
Virial Ratio	2.00609986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00803	11.37285	0.36482
y	14.68200	-12.86913	1.81288
z	7.29469	-7.50509	-0.21040
μ [Debye]			4.73066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55988046	Eh
Dispersion correction	-0.01333877	Eh
Final Single Point Energy	-1010.46224974	Eh
Nuclear Repulsion	1096.05544216	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.985799	-1.240845	-0.840111
F	0.656908	-1.036009	0.513189
F	2.007231	-0.337298	-1.191096
F	1.349123	-2.540278	-1.052331
O	-0.186306	-0.922435	-1.717510
H	-0.631615	0.012427	-1.593026
H	-0.914332	-1.648480	-1.706661
H	0.407842	4.087859	-0.684921
H	3.552465	2.162651	-0.135731
H	2.095611	1.322300	1.990799
O	-1.978525	-2.675644	-1.467932
H	-2.172865	-2.549092	-0.502178
O	-1.343251	1.249704	-1.330812
H	-0.753105	1.983738	-1.077346
H	-1.606450	-3.556130	-1.558099
H	-1.899698	1.079910	-0.541855
O	2.659423	1.900236	0.097152
H	2.483935	1.061689	-0.373427
O	0.317743	3.229737	-0.266901
H	1.220297	2.861290	-0.168352
O	1.512891	0.882670	2.623208
H	1.324120	0.038214	2.202942
O	-0.843962	2.227408	2.267058
H	-0.551679	2.810731	1.554071
H	-0.028551	1.751058	2.536804
O	-2.197348	-2.088236	1.106974
H	-1.279355	-2.154040	1.383291
H	-2.386474	-1.130739	1.144422
O	-2.542134	0.683631	1.071825
H	-3.422192	0.999578	1.286917
H	-1.900959	1.235360	1.615076

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	1.407675
B1	F4	1.365858
B1	O5	1.498347
B1	F3	1.408159
O5	H6	1.042959
O5	H7	1.028242
H8	O19	0.958766
H9	O17	0.959490
H10	O21	0.965804
O11	H12	0.993209
O11	H15	0.960117
O13	H14	0.975358
O13	H16	0.980263
O17	H18	0.977447
O19	H20	0.979831
O21	H22	0.961958
O23	H24	0.966460
O23	H25	0.982124
O26	H27	0.960933
O26	H28	0.976715
O29	H31	1.005302
O29	H30	0.959473

Total SCF energy

	Value	Units
Total Energy	-1010.56023200	Eh
Nuclear Repulsion	1097.05640070	Eh
Electronic Energy	-2107.61663269	Eh
One Electron Energy	-3586.77726338	Eh
Two Electron Energy	1479.16063069	Eh
Potential Energy	-2015.00309642	Eh
Kinetic Energy	1004.44286442	Eh
Virial Ratio	2.00609031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99200	11.35858	0.36658
y	14.68175	-12.86630	1.81546
z	7.22082	-7.43484	-0.21402
μ [Debye]			4.73898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.560232	Eh
Dispersion correction	-0.01336434	Eh
Final Single Point Energy	-1010.46224317	Eh
Nuclear Repulsion	1097.0564007	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.985487	-1.241231	-0.838593
F	0.654218	-1.039726	0.514942
F	2.006487	-0.335920	-1.185709
F	1.350596	-2.539876	-1.051963
O	-0.185315	-0.922444	-1.716869
H	-0.630245	0.012637	-1.591820
H	-0.913564	-1.648655	-1.704620
H	0.406581	4.091948	-0.680984
H	3.555764	2.166604	-0.135658
H	2.096135	1.321966	1.991840
O	-1.977582	-2.674618	-1.465131
H	-2.173889	-2.548460	-0.499752
O	-1.341419	1.249872	-1.329901
H	-0.751499	1.984324	-1.077096
H	-1.609407	-3.556624	-1.558106
H	-1.899570	1.080533	-0.541964
O	2.662405	1.905583	0.096476
H	2.486083	1.067355	-0.373839
O	0.319025	3.232791	-0.264685
H	1.221953	2.862556	-0.177497
O	1.511702	0.878667	2.619979
H	1.321941	0.036597	2.194532
O	-0.842428	2.222747	2.265184
H	-0.551547	2.807466	1.552891
H	-0.026485	1.745819	2.533244
O	-2.199629	-2.087666	1.108993
H	-1.282387	-2.154885	1.387678
H	-2.388980	-1.130109	1.145782
O	-2.543662	0.682326	1.069090
H	-3.423453	0.998602	1.285329
H	-1.902727	1.232764	1.613674

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	1.407977
B1	F4	1.365764
B1	O5	1.497922
B1	F3	1.408019
O5	H6	1.043061
O5	H7	1.028532
H8	O19	0.958708
H9	O17	0.959223
H10	O21	0.965730
O11	H12	0.993181
O11	H15	0.960277
O13	H14	0.975364
O13	H16	0.980333
O17	H18	0.977196
O19	H20	0.979773
O21	H22	0.962339
O23	H24	0.966369
O23	H25	0.982385
O26	H27	0.960998
O26	H28	0.976792
O29	H31	1.005162
O29	H30	0.959595

Total SCF energy

	Value	Units
Total Energy	-1010.56026915	Eh
Nuclear Repulsion	1097.15278773	Eh
Electronic Energy	-2107.71305688	Eh
One Electron Energy	-3586.97912728	Eh
Two Electron Energy	1479.26607040	Eh
Potential Energy	-2015.00321266	Eh
Kinetic Energy	1004.44294351	Eh
Virial Ratio	2.00609027

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99379	11.35274	0.35895
y	14.68793	-12.87194	1.81599
z	7.19533	-7.41878	-0.22345
μ [Debye]			4.73935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56026915	Eh
Dispersion correction	-0.0133653	Eh
Final Single Point Energy	-1010.46224555	Eh
Nuclear Repulsion	1097.15278773	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.986258	-1.242298	-0.838126
F	0.652961	-1.041230	0.515251
F	2.007814	-0.336631	-1.182487
F	1.351925	-2.540986	-1.052078
O	-0.183710	-0.923211	-1.717855
H	-0.628360	0.012047	-1.591862
H	-0.912695	-1.649221	-1.704027
H	0.406594	4.094950	-0.680371
H	3.556094	2.170835	-0.139769
H	2.097325	1.322432	1.994685
O	-1.978040	-2.673197	-1.463510
H	-2.174213	-2.547551	-0.497945
O	-1.340037	1.248818	-1.330087
H	-0.751122	1.984373	-1.078050
H	-1.612422	-3.556345	-1.558948
H	-1.898591	1.079394	-0.542504
O	2.663208	1.910179	0.093596
H	2.487351	1.070854	-0.373875
O	0.318778	3.234059	-0.267969
H	1.222353	2.867493	-0.173740
O	1.512577	0.876105	2.620193
H	1.322336	0.035595	2.190869
O	-0.840953	2.219833	2.265445
H	-0.550257	2.805346	1.553916
H	-0.024828	1.742557	2.532568
O	-2.203656	-2.088004	1.111165
H	-1.286702	-2.155690	1.391331
H	-2.392800	-1.130267	1.145942
O	-2.544640	0.680954	1.067876
H	-3.424204	0.998785	1.283224
H	-1.903757	1.230952	1.612630

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	1.408242
B1	F4	1.366045
B1	O5	1.498187
B1	F3	1.407975
O5	H6	1.043214
O5	H7	1.028932
H8	O19	0.958603
H9	O17	0.958982
H10	O21	0.965608
O11	H12	0.993271
O11	H15	0.960591
O13	H14	0.975390
O13	H16	0.980293
O17	H18	0.976689
O19	H20	0.979642
O21	H22	0.962792
O23	H24	0.966231
O23	H25	0.982450
O26	H27	0.961186
O26	H28	0.976855
O29	H31	1.004980
O29	H30	0.959700

Total SCF energy

	Value	Units
Total Energy	-1010.56018981	Eh
Nuclear Repulsion	1096.92298798	Eh
Electronic Energy	-2107.48317779	Eh
One Electron Energy	-3586.52511759	Eh
Two Electron Energy	1479.04193980	Eh
Potential Energy	-2015.00040983	Eh
Kinetic Energy	1004.44022003	Eh
Virial Ratio	2.00609292

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00041	11.35567	0.35527
y	14.70315	-12.88051	1.82264
z	7.19205	-7.41003	-0.21799
μ [Debye]			4.75238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56018981	Eh
Dispersion correction	-0.01335856	Eh
Final Single Point Energy	-1010.46225447	Eh
Nuclear Repulsion	1096.92298798	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.987892	-1.243567	-0.835091
F	0.651936	-1.043109	0.518099
F	2.010238	-0.337704	-1.176390
F	1.354278	-2.542156	-1.049984
O	-0.181319	-0.924261	-1.716466
H	-0.625711	0.011505	-1.591550
H	-0.911516	-1.649523	-1.701993
H	0.403824	4.098506	-0.679263
H	3.556763	2.177054	-0.143927
H	2.100807	1.319910	1.995007
O	-1.979517	-2.670162	-1.462054
H	-2.174786	-2.546014	-0.495965
O	-1.337684	1.248417	-1.330759
H	-0.750001	1.984857	-1.078456
H	-1.616196	-3.554070	-1.559403
H	-1.896971	1.078566	-0.543915
O	2.664409	1.916091	0.091290
H	2.488934	1.075873	-0.374150
O	0.317929	3.237012	-0.267864
H	1.222124	2.871967	-0.174128
O	1.512428	0.872070	2.615821
H	1.324673	0.032792	2.183329
O	-0.840666	2.216084	2.264596
H	-0.549338	2.802905	1.554484
H	-0.024548	1.738431	2.531101
O	-2.209344	-2.088906	1.112920
H	-1.293101	-2.157775	1.395208
H	-2.396666	-1.130783	1.146928
O	-2.546481	0.679653	1.066018
H	-3.424925	1.000271	1.281835
H	-1.902888	1.226973	1.610285

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	1.408607
B1	F4	1.366291
B1	O5	1.498610
B1	F3	1.407929
O5	H6	1.043430
O5	H7	1.029273
H8	O19	0.958540
H9	O17	0.959023
H10	O21	0.965485
O11	H12	0.993414
O11	H15	0.960610
O13	H14	0.975383
O13	H16	0.980191
O17	H18	0.976418
O19	H20	0.979598
O21	H22	0.962647
O23	H24	0.966173
O23	H25	0.982459
O26	H27	0.961213
O26	H28	0.976855
O29	H31	1.004986
O29	H30	0.959707

Total SCF energy

	Value	Units
Total Energy	-1010.56014522	Eh
Nuclear Repulsion	1096.78434375	Eh
Electronic Energy	-2107.34448897	Eh
One Electron Energy	-3586.25065891	Eh
Two Electron Energy	1478.90616994	Eh
Potential Energy	-2014.99806417	Eh
Kinetic Energy	1004.43791894	Eh
Virial Ratio	2.00609518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00828	11.36618	0.35790
y	14.71721	-12.89085	1.82636
z	7.16264	-7.38194	-0.21929
μ [Debye]			4.76325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56014522	Eh
Dispersion correction	-0.01335481	Eh
Final Single Point Energy	-1010.46225772	Eh
Nuclear Repulsion	1096.78434375	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF15_orca
B	0.987892	-1.243567	-0.835091
F	0.651936	-1.043109	0.518099
F	2.010238	-0.337704	-1.176390
F	1.354278	-2.542156	-1.049984
O	-0.181319	-0.924261	-1.716466
H	-0.625711	0.011505	-1.591550
H	-0.911516	-1.649523	-1.701993
H	0.403824	4.098506	-0.679263
H	3.556763	2.177054	-0.143927
H	2.100807	1.319910	1.995007
O	-1.979517	-2.670162	-1.462054
H	-2.174786	-2.546014	-0.495965
O	-1.337684	1.248417	-1.330759
H	-0.750001	1.984857	-1.078456
H	-1.616196	-3.554070	-1.559403
H	-1.896971	1.078566	-0.543915
O	2.664409	1.916091	0.091290
H	2.488934	1.075873	-0.374150
O	0.317929	3.237012	-0.267864
H	1.222124	2.871967	-0.174128
O	1.512428	0.872070	2.615821
H	1.324673	0.032792	2.183329
O	-0.840666	2.216084	2.264596
H	-0.549338	2.802905	1.554484
H	-0.024548	1.738431	2.531101
O	-2.209344	-2.088906	1.112920
H	-1.293101	-2.157775	1.395208
H	-2.396666	-1.130783	1.146928
O	-2.546481	0.679653	1.066018
H	-3.424925	1.000271	1.281835
H	-1.902888	1.226973	1.610285

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	1.408607
B1	F4	1.366291
B1	O5	1.498610
B1	F3	1.407929
O5	H6	1.043430
O5	H7	1.029273
H8	O19	0.958540
H9	O17	0.959023
H10	O21	0.965485
O11	H12	0.993414
O11	H15	0.960610
O13	H14	0.975383
O13	H16	0.980191
O17	H18	0.976418
O19	H20	0.979598
O21	H22	0.962647
O23	H24	0.966173
O23	H25	0.982459
O26	H27	0.961213
O26	H28	0.976855
O29	H31	1.004986
O29	H30	0.959707

Total SCF energy

	Value	Units
Total Energy	-1010.56014230	Eh
Nuclear Repulsion	1096.78434375	Eh
Electronic Energy	-2107.34448604	Eh
One Electron Energy	-3586.25036600	Eh
Two Electron Energy	1478.90587996	Eh
Potential Energy	-2014.99785462	Eh
Kinetic Energy	1004.43771232	Eh
Virial Ratio	2.00609538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00828	11.36609	0.35782
y	14.71721	-12.89088	1.82633
z	7.16264	-7.38199	-0.21935
μ [Debye]			4.76316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5601423	Eh
Dispersion correction	-0.01335481	Eh
Final Single Point Energy	-1010.4622548	Eh
Nuclear Repulsion	1096.78434375	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498039
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