/8H2O/8h2O-BF3/gas CONF9

Title:	/8H2O/8h2O-BF3/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495819
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF9_orca
B	0.433442	-1.714726	0.087548
F	-0.506830	-1.465929	-0.942716
F	0.085307	-2.866625	0.740553
F	1.711787	-1.780532	-0.471696
O	0.427627	-0.570688	1.061170
H	1.143288	0.183928	0.997356
H	-0.488699	-0.159155	1.304000
H	0.173335	3.623921	1.938838
H	-1.066747	1.952729	-1.187340
O	-1.812468	0.467327	1.528630
H	-1.910801	1.161968	0.852506
O	2.045058	1.324923	0.895390
H	1.551590	2.177464	0.973210
H	-2.437460	-0.251727	1.300814
H	2.441433	1.312904	0.012814
O	0.506866	3.514065	1.045832
H	-0.266071	3.261831	0.503840
O	-1.532487	2.434869	-0.448019
H	-2.218406	2.967020	-0.856716
O	-0.322901	1.059588	-2.317373
H	0.646964	1.080121	-2.281775
H	-0.538363	0.144435	-2.100249
O	2.452207	0.545224	-1.838553
H	3.172717	0.505593	-2.470029
H	2.325441	-0.357673	-1.506957
O	-3.078670	-1.830758	0.718501
H	-2.720824	-2.492286	1.317085
H	-2.572524	-1.956405	-0.090342

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	1.369118
B1	O5	1.502264
B1	F4	1.396872
B1	F2	1.416847
O5	H6	1.041964
O5	H7	1.033431
H8	O16	0.959568
H9	O18	0.997982
O10	H11	0.974340
O10	H14	0.979568
O12	H13	0.988126
O12	H15	0.967573
O16	H17	0.977143
O18	H19	0.959533
O20	H22	0.964921
O20	H21	0.970735
O23	H25	0.970180
O23	H24	0.958889
O26	H27	0.961237
O26	H28	0.962392

Total SCF energy

	Value	Units
Total Energy	-934.26994880	Eh
Nuclear Repulsion	953.35040073	Eh
Electronic Energy	-1887.62034952	Eh
One Electron Energy	-3194.58269853	Eh
Two Electron Energy	1306.96234900	Eh
Potential Energy	-1862.88053034	Eh
Kinetic Energy	928.61058154	Eh
Virial Ratio	2.00609445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43085	4.13129	-0.29956
y	19.96824	-18.56111	1.40713
z	-0.49046	-0.46075	-0.95121
μ [Debye]			4.38382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2699488	Eh
Dispersion correction	-0.01196091	Eh
Final Single Point Energy	-934.18146732	Eh
Nuclear Repulsion	953.35040073	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF9_orca
B	0.433451	-1.714621	0.089368
F	-0.506669	-1.465575	-0.941648
F	0.085864	-2.867102	0.741048
F	1.712276	-1.779203	-0.469838
O	0.426549	-0.571138	1.063199
H	1.142365	0.182983	0.998601
H	-0.490266	-0.158515	1.304126
H	0.177564	3.629818	1.937350
H	-1.063746	1.956591	-1.185052
O	-1.814247	0.466717	1.527703
H	-1.912465	1.162711	0.853052
O	2.044961	1.324056	0.894257
H	1.551699	2.176434	0.972963
H	-2.438756	-0.251928	1.297683
H	2.439763	1.311673	0.011139
O	0.507956	3.513774	1.044384
H	-0.266771	3.260703	0.505726
O	-1.534867	2.436190	-0.447337
H	-2.218916	2.968265	-0.858641
O	-0.323767	1.060652	-2.314815
H	0.646313	1.080447	-2.281533
H	-0.538944	0.145329	-2.097591
O	2.454175	0.544372	-1.837851
H	3.173947	0.505309	-2.470401
H	2.321835	-0.359999	-1.512200
O	-3.077280	-1.833583	0.717009
H	-2.721270	-2.496173	1.315480
H	-2.566953	-1.956788	-0.089849

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	1.368837
B1	O5	1.501981
B1	F4	1.397239
B1	F2	1.417337
O5	H6	1.041760
O5	H7	1.033854
H8	O16	0.959173
H9	O18	0.998095
O10	H11	0.974273
O10	H14	0.979475
O12	H13	0.987953
O12	H15	0.967429
O16	H17	0.976934
O18	H19	0.959269
O20	H22	0.965041
O20	H21	0.970853
O23	H25	0.970283
O23	H24	0.959019
O26	H27	0.961216
O26	H28	0.962618

Total SCF energy

	Value	Units
Total Energy	-934.26997019	Eh
Nuclear Repulsion	953.34961308	Eh
Electronic Energy	-1887.61958326	Eh
One Electron Energy	-3194.57880519	Eh
Two Electron Energy	1306.95922192	Eh
Potential Energy	-1862.88002195	Eh
Kinetic Energy	928.61005176	Eh
Virial Ratio	2.00609504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43127	4.13280	-0.29847
y	19.97068	-18.55826	1.41242
z	-0.50595	-0.44903	-0.95498
μ [Debye]			4.39959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26997019	Eh
Dispersion correction	-0.01196126	Eh
Final Single Point Energy	-934.18145995	Eh
Nuclear Repulsion	953.34961308	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF9_orca
B	0.433150	-1.714606	0.091895
F	-0.506804	-1.464939	-0.940086
F	0.086254	-2.868077	0.741366
F	1.712375	-1.777647	-0.467570
O	0.424616	-0.572167	1.066332
H	1.140699	0.181189	1.000538
H	-0.492937	-0.158166	1.304537
H	0.184228	3.638395	1.935005
H	-1.068321	1.958418	-1.184851
O	-1.816265	0.466650	1.525815
H	-1.915913	1.161982	0.850761
O	2.044513	1.322155	0.892224
H	1.552484	2.175062	0.970086
H	-2.440102	-0.252885	1.296964
H	2.438213	1.307063	0.008677
O	0.510647	3.514196	1.041937
H	-0.266637	3.261921	0.506972
O	-1.536499	2.439695	-0.446372
H	-2.220712	2.971988	-0.856709
O	-0.324727	1.062477	-2.311271
H	0.645340	1.082801	-2.279244
H	-0.539019	0.147245	-2.092250
O	2.453504	0.541851	-1.840861
H	3.176018	0.505018	-2.470519
H	2.324355	-0.361802	-1.512086
O	-3.074177	-1.836806	0.713040
H	-2.722140	-2.500479	1.312704
H	-2.558354	-1.959150	-0.090691

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	1.368446
B1	O5	1.501588
B1	F4	1.397638
B1	F2	1.418038
O5	H6	1.041465
O5	H7	1.034428
H8	O16	0.958929
H9	O18	0.998083
O10	H11	0.974225
O10	H14	0.979426
O12	H13	0.987727
O12	H15	0.967410
O16	H17	0.976730
O18	H19	0.959093
O20	H22	0.965164
O20	H21	0.970808
O23	H25	0.970238
O23	H24	0.959089
O26	H27	0.961243
O26	H28	0.962821

Total SCF energy

	Value	Units
Total Energy	-934.27003189	Eh
Nuclear Repulsion	953.38453727	Eh
Electronic Energy	-1887.65456916	Eh
One Electron Energy	-3194.65240949	Eh
Two Electron Energy	1306.99784033	Eh
Potential Energy	-1862.87955271	Eh
Kinetic Energy	928.60952082	Eh
Virial Ratio	2.00609568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42836	4.13218	-0.29618
y	19.97238	-18.55599	1.41639
z	-0.51345	-0.43092	-0.94437
μ [Debye]			4.39203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27003189	Eh
Dispersion correction	-0.01196088	Eh
Final Single Point Energy	-934.18146842	Eh
Nuclear Repulsion	953.38453727	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF9_orca
B	0.433054	-1.714663	0.093651
F	-0.506618	-1.464829	-0.939019
F	0.086584	-2.869014	0.741499
F	1.712551	-1.776598	-0.465238
O	0.422845	-0.573098	1.068815
H	1.138870	0.179899	1.001731
H	-0.495239	-0.158433	1.305139
H	0.190163	3.645465	1.931274
H	-1.069883	1.960627	-1.181666
O	-1.817969	0.464801	1.524768
H	-1.918306	1.162111	0.851701
O	2.043732	1.320503	0.890971
H	1.553004	2.174240	0.968204
H	-2.441262	-0.254838	1.294718
H	2.437153	1.303703	0.007174
O	0.513874	3.516809	1.037571
H	-0.265245	3.265276	0.504716
O	-1.539065	2.441613	-0.443598
H	-2.222253	2.975120	-0.854733
O	-0.325809	1.063739	-2.306987
H	0.644205	1.084458	-2.277537
H	-0.539283	0.148545	-2.087291
O	2.453408	0.540438	-1.841638
H	3.176433	0.503936	-2.470441
H	2.324716	-0.363036	-1.512411
O	-3.071650	-1.839879	0.708000
H	-2.722368	-2.502942	1.309950
H	-2.551868	-1.962581	-0.092969

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	1.368311
B1	O5	1.501406
B1	F4	1.397607
B1	F2	1.418382
O5	H6	1.041248
O5	H7	1.034734
H8	O16	0.959190
H9	O18	0.998110
O10	H11	0.974335
O10	H14	0.979437
O12	H13	0.987748
O12	H15	0.967553
O16	H17	0.976847
O18	H19	0.959379
O20	H22	0.965100
O20	H21	0.970682
O23	H25	0.970164
O23	H24	0.958901
O26	H27	0.961246
O26	H28	0.962694

Total SCF energy

	Value	Units
Total Energy	-934.27008943	Eh
Nuclear Repulsion	953.44000161	Eh
Electronic Energy	-1887.71009104	Eh
One Electron Energy	-3194.76648442	Eh
Two Electron Energy	1307.05639338	Eh
Potential Energy	-1862.87883021	Eh
Kinetic Energy	928.60874078	Eh
Virial Ratio	2.00609659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42621	4.13230	-0.29391
y	19.97731	-18.55514	1.42217
z	-0.52229	-0.41894	-0.94123
μ [Debye]			4.39876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27008943	Eh
Dispersion correction	-0.01196161	Eh
Final Single Point Energy	-934.18147028	Eh
Nuclear Repulsion	953.44000161	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF9_orca
B	0.433054	-1.714663	0.093651
F	-0.506618	-1.464829	-0.939019
F	0.086584	-2.869014	0.741499
F	1.712551	-1.776598	-0.465238
O	0.422845	-0.573098	1.068815
H	1.138870	0.179899	1.001731
H	-0.495239	-0.158433	1.305139
H	0.190163	3.645465	1.931274
H	-1.069883	1.960627	-1.181666
O	-1.817969	0.464801	1.524768
H	-1.918306	1.162111	0.851701
O	2.043732	1.320503	0.890971
H	1.553004	2.174240	0.968204
H	-2.441262	-0.254838	1.294718
H	2.437153	1.303703	0.007174
O	0.513874	3.516809	1.037571
H	-0.265245	3.265276	0.504716
O	-1.539065	2.441613	-0.443598
H	-2.222253	2.975120	-0.854733
O	-0.325809	1.063739	-2.306987
H	0.644205	1.084458	-2.277537
H	-0.539283	0.148545	-2.087291
O	2.453408	0.540438	-1.841638
H	3.176433	0.503936	-2.470441
H	2.324716	-0.363036	-1.512411
O	-3.071650	-1.839879	0.708000
H	-2.722368	-2.502942	1.309950
H	-2.551868	-1.962581	-0.092969

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	1.368311
B1	O5	1.501406
B1	F4	1.397607
B1	F2	1.418382
O5	H6	1.041248
O5	H7	1.034734
H8	O16	0.959190
H9	O18	0.998110
O10	H11	0.974335
O10	H14	0.979437
O12	H13	0.987748
O12	H15	0.967553
O16	H17	0.976847
O18	H19	0.959379
O20	H22	0.965100
O20	H21	0.970682
O23	H25	0.970164
O23	H24	0.958901
O26	H27	0.961246
O26	H28	0.962694

Total SCF energy

	Value	Units
Total Energy	-934.27009056	Eh
Nuclear Repulsion	953.44000161	Eh
Electronic Energy	-1887.71009217	Eh
One Electron Energy	-3194.76645535	Eh
Two Electron Energy	1307.05636317	Eh
Potential Energy	-1862.87891126	Eh
Kinetic Energy	928.60882070	Eh
Virial Ratio	2.00609651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42621	4.13228	-0.29394
y	19.97731	-18.55518	1.42213
z	-0.52229	-0.41895	-0.94124
μ [Debye]			4.39870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27009056	Eh
Dispersion correction	-0.01196161	Eh
Final Single Point Energy	-934.18147142	Eh
Nuclear Repulsion	953.44000161	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