/9H2O/9Agua-BF3/gas CONF61

Title:	/9H2O/9Agua-BF3/gas CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498106
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 )

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF61_orca
B	0.843649	-1.560581	-0.332522
F	1.480885	-2.597836	0.281748
F	1.574943	-1.024756	-1.397970
F	-0.424463	-1.923145	-0.792006
O	0.717403	-0.429892	0.683504
H	0.043742	-0.536501	1.476327
H	0.571160	0.488706	0.286336
H	-2.544268	1.688700	0.831767
H	3.195340	-0.080983	-0.821415
H	-2.326323	-2.265564	0.447578
O	0.263332	1.923929	-0.256729
H	1.129491	2.417475	-0.210473
O	-1.009339	-0.496903	2.481281
H	-1.748122	-1.029608	2.095171
H	-0.363777	2.296807	0.386201
H	-1.336410	0.414566	2.484431
O	3.804892	0.454126	-0.296413
H	3.864282	-0.010015	0.541776
O	-1.938674	2.116281	1.474698
H	-2.421704	2.836795	1.881734
O	-2.889999	-1.743218	1.026248
H	-3.164781	-0.986000	0.484561
O	-3.271674	0.698236	-0.418031
H	-4.104925	0.938095	-0.827990
H	-2.588128	0.684073	-1.147046
O	-1.363406	0.755309	-2.200982
H	-0.687101	1.268898	-1.723356
H	-0.978475	-0.119957	-2.304367
O	2.668653	2.888339	-0.087630
H	3.165456	2.038411	-0.125386
H	3.018167	3.429552	-0.797607

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	1.396670
B1	F2	1.363560
B1	F3	1.398956
B1	O5	1.525354
O5	H6	1.045826
O5	H7	1.011411
H8	O19	0.981290
H9	O17	0.966190
H10	O21	0.961995
O11	H12	0.997977
O11	H15	0.972452
O13	H16	0.968381
O13	H14	0.989270
O17	H18	0.959956
O19	H20	0.958195
O21	H22	0.970726
O23	H25	0.999449
O23	H24	0.959117
O26	H27	0.974314
O26	H28	0.961744
O29	H30	0.985199
O29	H31	0.958717

Total SCF energy

	Value	Units
Total Energy	-1010.55628622	Eh
Nuclear Repulsion	1091.07128814	Eh
Electronic Energy	-2101.62757437	Eh
One Electron Energy	-3574.73424290	Eh
Two Electron Energy	1473.10666853	Eh
Potential Energy	-2014.98754976	Eh
Kinetic Energy	1004.43126354	Eh
Virial Ratio	2.00609800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.15097	8.81658	-1.33438
y	19.63582	-16.97239	2.66343
z	4.73491	-4.91495	-0.18005
μ [Debye]			7.58583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55628622	Eh
Dispersion correction	-0.01356986	Eh
Final Single Point Energy	-1010.45979382	Eh
Nuclear Repulsion	1091.07128814	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF61_orca
B	0.844800	-1.558941	-0.332873
F	1.484311	-2.593956	0.282681
F	1.574869	-1.024123	-1.399784
F	-0.422971	-1.924961	-0.790653
O	0.717237	-0.427695	0.682331
H	0.043558	-0.536009	1.474873
H	0.568132	0.489745	0.283575
H	-2.542873	1.691682	0.828924
H	3.195366	-0.081542	-0.820736
H	-2.326994	-2.267160	0.448990
O	0.263457	1.925795	-0.256791
H	1.129094	2.420957	-0.212306
O	-1.008552	-0.497948	2.481147
H	-1.745579	-1.033050	2.094456
H	-0.363461	2.298213	0.386800
H	-1.338092	0.412928	2.485598
O	3.804097	0.452521	-0.293018
H	3.861013	-0.012164	0.545308
O	-1.938147	2.114493	1.476447
H	-2.420175	2.836386	1.883066
O	-2.890663	-1.742929	1.026115
H	-3.165152	-0.987322	0.481605
O	-3.271548	0.697436	-0.417450
H	-4.106400	0.937446	-0.824854
H	-2.589467	0.688532	-1.148448
O	-1.364106	0.755413	-2.202207
H	-0.687157	1.268094	-1.724799
H	-0.982147	-0.122645	-2.302690
O	2.670094	2.888218	-0.088605
H	3.168295	2.038464	-0.122778
H	3.018989	3.427468	-0.800439

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	1.396702
B1	F2	1.363502
B1	F3	1.399046
B1	O5	1.525329
O5	H6	1.045800
O5	H7	1.011402
H8	O19	0.981707
H9	O17	0.966573
H10	O21	0.962088
O11	H12	0.998244
O11	H15	0.972590
O13	H16	0.968665
O13	H14	0.989481
O17	H18	0.960189
O19	H20	0.958551
O21	H22	0.970967
O23	H25	0.999836
O23	H24	0.959459
O26	H27	0.974177
O26	H28	0.962796
O29	H30	0.985624
O29	H31	0.958763

Total SCF energy

	Value	Units
Total Energy	-1010.55628292	Eh
Nuclear Repulsion	1091.01392647	Eh
Electronic Energy	-2101.57020939	Eh
One Electron Energy	-3574.63004325	Eh
Two Electron Energy	1473.05983386	Eh
Potential Energy	-2014.97903685	Eh
Kinetic Energy	1004.42275393	Eh
Virial Ratio	2.00610652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.16895	8.82618	-1.34277
y	19.62585	-16.96203	2.66383
z	4.73072	-4.91567	-0.18495
μ [Debye]			7.59705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55628292	Eh
Dispersion correction	-0.01356769	Eh
Final Single Point Energy	-1010.45979382	Eh
Nuclear Repulsion	1091.01392647	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF61_orca
B	0.845835	-1.557637	-0.333330
F	1.486555	-2.591500	0.282996
F	1.575453	-1.023242	-1.400800
F	-0.421423	-1.925771	-0.790856
O	0.717178	-0.425864	0.681151
H	0.043723	-0.534862	1.473791
H	0.568323	0.491847	0.282603
H	-2.544178	1.687626	0.834597
H	3.195592	-0.081293	-0.819152
H	-2.327690	-2.268446	0.447822
O	0.263452	1.927202	-0.258294
H	1.129644	2.421513	-0.213099
O	-1.008568	-0.499323	2.480178
H	-1.746559	-1.033113	2.093473
H	-0.362803	2.299182	0.386220
H	-1.337247	0.411912	2.486498
O	3.803788	0.451104	-0.288974
H	3.856865	-0.013916	0.549485
O	-1.936539	2.116414	1.475618
H	-2.419867	2.836492	1.884119
O	-2.890962	-1.744011	1.025152
H	-3.163701	-0.987138	0.481238
O	-3.271916	0.699075	-0.416595
H	-4.106808	0.938275	-0.824619
H	-2.589867	0.686749	-1.147743
O	-1.365899	0.755409	-2.202881
H	-0.688088	1.268520	-1.727333
H	-0.985070	-0.123619	-2.301948
O	2.671430	2.888458	-0.090095
H	3.168856	2.037977	-0.121940
H	3.020325	3.425333	-0.803741

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	1.396709
B1	F2	1.363544
B1	F3	1.399076
B1	O5	1.525331
O5	H6	1.045801
O5	H7	1.011529
H8	O19	0.981831
H9	O17	0.966663
H10	O21	0.962090
O11	H12	0.998336
O11	H15	0.972606
O13	H16	0.968720
O13	H14	0.989496
O17	H18	0.960247
O19	H20	0.958640
O21	H22	0.971126
O23	H25	0.999960
O23	H24	0.959555
O26	H27	0.974093
O26	H28	0.963086
O29	H30	0.985781
O29	H31	0.958777

Total SCF energy

	Value	Units
Total Energy	-1010.55624042	Eh
Nuclear Repulsion	1090.93969174	Eh
Electronic Energy	-2101.49593216	Eh
One Electron Energy	-3574.47898371	Eh
Two Electron Energy	1472.98305155	Eh
Potential Energy	-2014.97572151	Eh
Kinetic Energy	1004.41948109	Eh
Virial Ratio	2.00610976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.18424	8.83495	-1.34929
y	19.60983	-16.95473	2.65509
z	4.73933	-4.91857	-0.17924
μ [Debye]			7.58386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55624042	Eh
Dispersion correction	-0.01356692	Eh
Final Single Point Energy	-1010.45979573	Eh
Nuclear Repulsion	1090.93969174	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF61_orca
B	0.846816	-1.556926	-0.334101
F	1.487777	-2.590566	0.282600
F	1.576608	-1.022026	-1.401123
F	-0.419917	-1.925770	-0.792462
O	0.716987	-0.424752	0.679771
H	0.043806	-0.534039	1.472502
H	0.569999	0.494033	0.282423
H	-2.542222	1.689977	0.833269
H	3.196326	-0.081403	-0.816364
H	-2.327891	-2.269411	0.445805
O	0.263132	1.927956	-0.259978
H	1.129977	2.420696	-0.212778
O	-1.008450	-0.500649	2.479098
H	-1.747945	-1.032261	2.092556
H	-0.363479	2.300113	0.384110
H	-1.335370	0.410989	2.487114
O	3.803250	0.450140	-0.284296
H	3.852375	-0.014819	0.554317
O	-1.936084	2.115240	1.477828
H	-2.418621	2.836360	1.885078
O	-2.890403	-1.745468	1.024241
H	-3.162943	-0.987444	0.481943
O	-3.272419	0.699108	-0.414884
H	-4.107383	0.938481	-0.822338
H	-2.590787	0.686937	-1.146276
O	-1.368263	0.753858	-2.202640
H	-0.690488	1.269353	-1.729656
H	-0.985839	-0.123943	-2.301243
O	2.672079	2.888720	-0.091740
H	3.167771	2.037393	-0.122440
H	3.021439	3.423487	-0.806723

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	1.396694
B1	F2	1.363658
B1	F3	1.399018
B1	O5	1.525323
O5	H6	1.045724
O5	H7	1.011759
H8	O19	0.981686
H9	O17	0.966432
H10	O21	0.962042
O11	H12	0.998219
O11	H15	0.972621
O13	H16	0.968517
O13	H14	0.989383
O17	H18	0.960142
O19	H20	0.958493
O21	H22	0.971064
O23	H25	0.999852
O23	H24	0.959418
O26	H27	0.974078
O26	H28	0.962551
O29	H30	0.985602
O29	H31	0.958764

Total SCF energy

	Value	Units
Total Energy	-1010.55621726	Eh
Nuclear Repulsion	1090.95436268	Eh
Electronic Energy	-2101.51057994	Eh
One Electron Energy	-3574.50296841	Eh
Two Electron Energy	1472.99238847	Eh
Potential Energy	-2014.97779908	Eh
Kinetic Energy	1004.42158182	Eh
Virial Ratio	2.00610763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.19395	8.84310	-1.35085
y	19.60971	-16.94852	2.66119
z	4.74407	-4.92648	-0.18240
μ [Debye]			7.59993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55621726	Eh
Dispersion correction	-0.01356778	Eh
Final Single Point Energy	-1010.45979804	Eh
Nuclear Repulsion	1090.95436268	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF61_orca
B	0.846816	-1.556926	-0.334101
F	1.487777	-2.590566	0.282600
F	1.576608	-1.022026	-1.401123
F	-0.419917	-1.925770	-0.792462
O	0.716987	-0.424752	0.679771
H	0.043806	-0.534039	1.472502
H	0.569999	0.494033	0.282423
H	-2.542222	1.689977	0.833269
H	3.196326	-0.081403	-0.816364
H	-2.327891	-2.269411	0.445805
O	0.263132	1.927956	-0.259978
H	1.129977	2.420696	-0.212778
O	-1.008450	-0.500649	2.479098
H	-1.747945	-1.032261	2.092556
H	-0.363479	2.300113	0.384110
H	-1.335370	0.410989	2.487114
O	3.803250	0.450140	-0.284296
H	3.852375	-0.014819	0.554317
O	-1.936084	2.115240	1.477828
H	-2.418621	2.836360	1.885078
O	-2.890403	-1.745468	1.024241
H	-3.162943	-0.987444	0.481943
O	-3.272419	0.699108	-0.414884
H	-4.107383	0.938481	-0.822338
H	-2.590787	0.686937	-1.146276
O	-1.368263	0.753858	-2.202640
H	-0.690488	1.269353	-1.729656
H	-0.985839	-0.123943	-2.301243
O	2.672079	2.888720	-0.091740
H	3.167771	2.037393	-0.122440
H	3.021439	3.423487	-0.806723

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	1.396694
B1	F2	1.363658
B1	F3	1.399018
B1	O5	1.525323
O5	H6	1.045724
O5	H7	1.011759
H8	O19	0.981686
H9	O17	0.966432
H10	O21	0.962042
O11	H12	0.998219
O11	H15	0.972621
O13	H16	0.968517
O13	H14	0.989383
O17	H18	0.960142
O19	H20	0.958493
O21	H22	0.971064
O23	H25	0.999852
O23	H24	0.959418
O26	H27	0.974078
O26	H28	0.962551
O29	H30	0.985602
O29	H31	0.958764

Total SCF energy

	Value	Units
Total Energy	-1010.55622853	Eh
Nuclear Repulsion	1090.95436268	Eh
Electronic Energy	-2101.51059121	Eh
One Electron Energy	-3574.50356933	Eh
Two Electron Energy	1472.99297812	Eh
Potential Energy	-2014.97849643	Eh
Kinetic Energy	1004.42226791	Eh
Virial Ratio	2.00610695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.19395	8.84306	-1.35090
y	19.60971	-16.94863	2.66108
z	4.74407	-4.92647	-0.18240
μ [Debye]			7.59974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55622853	Eh
Dispersion correction	-0.01356778	Eh
Final Single Point Energy	-1010.45980931	Eh
Nuclear Repulsion	1090.95436268	Eh

Report data

This HTML file

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