/8H2O/8h2O-BF3/gas CONF1

Title:	/8H2O/8h2O-BF3/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495713
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF1_orca
B	0.507645	-1.240273	-0.137238
F	0.070151	-0.381687	-1.156877
F	-0.416650	-2.280859	0.017937
F	1.762848	-1.739157	-0.446881
O	0.604555	-0.502260	1.156001
H	1.322309	0.311217	1.155902
H	-0.279689	-0.173697	1.537279
H	0.794809	2.144048	-1.482549
H	-2.289571	1.742044	-0.631471
O	-1.647905	0.396238	1.983102
H	-1.792666	1.201307	1.450991
O	2.190742	1.346158	1.047512
H	1.760312	1.987894	0.431150
H	-2.320399	-0.233107	1.684127
H	2.990862	1.001525	0.592973
O	0.771483	2.758083	-0.742980
H	-0.152541	2.734597	-0.435893
O	-1.926379	2.374537	0.041540
H	-2.523420	3.125169	0.069976
O	-2.751973	0.485879	-1.623533
H	-1.909357	0.137904	-1.933317
H	-3.091219	-0.214383	-1.043388
O	4.111391	-0.010811	-0.327047
H	4.741880	-0.460118	0.239588
H	3.488625	-0.693822	-0.604818
O	-3.054898	-1.547470	0.361353
H	-2.191914	-1.969575	0.216672
H	-3.679600	-2.254120	0.535207

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	O5	1.492153
B1	F4	1.385748
B1	F2	1.402938
B1	F3	1.400436
O5	H6	1.084857
O5	H7	1.017455
H8	O16	0.961533
H9	O18	0.992421
O10	H11	0.975825
O10	H14	0.968354
O12	H15	0.982634
O12	H13	0.988432
O16	H17	0.973999
O18	H19	0.959539
O20	H21	0.962837
O20	H22	0.970579
O23	H25	0.965142
O23	H24	0.959410
O26	H28	0.959079
O26	H27	0.971518

Total SCF energy

	Value	Units
Total Energy	-934.27230900	Eh
Nuclear Repulsion	952.82350453	Eh
Electronic Energy	-1887.09581353	Eh
One Electron Energy	-3193.64847091	Eh
Two Electron Energy	1306.55265739	Eh
Potential Energy	-1862.87915830	Eh
Kinetic Energy	928.60684930	Eh
Virial Ratio	2.00610103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53431	5.21630	-1.31801
y	13.16932	-13.36074	-0.19142
z	3.24495	-3.28507	-0.04012
μ [Debye]			3.38681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.272309	Eh
Dispersion correction	-0.01187974	Eh
Final Single Point Energy	-934.18264469	Eh
Nuclear Repulsion	952.82350453	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF1_orca
B	0.508367	-1.240556	-0.136057
F	0.071644	-0.380138	-1.154605
F	-0.417418	-2.280503	0.017808
F	1.762954	-1.740704	-0.446695
O	0.605592	-0.502856	1.157041
H	1.323830	0.310662	1.156403
H	-0.278751	-0.173752	1.538112
H	0.793647	2.145638	-1.481939
H	-2.290111	1.740977	-0.632604
O	-1.646797	0.396556	1.983509
H	-1.790127	1.201435	1.450657
O	2.190696	1.348176	1.047501
H	1.760188	1.987961	0.428875
H	-2.319768	-0.231911	1.684010
H	2.990778	1.002938	0.593696
O	0.770024	2.759060	-0.743184
H	-0.153223	2.732623	-0.434913
O	-1.927130	2.373349	0.040757
H	-2.522976	3.124644	0.069330
O	-2.752635	0.485521	-1.622564
H	-1.909321	0.138624	-1.932038
H	-3.089744	-0.215067	-1.041507
O	4.110060	-0.012003	-0.328419
H	4.739628	-0.460046	0.239942
H	3.487123	-0.695338	-0.604740
O	-3.054287	-1.547228	0.360090
H	-2.191866	-1.970172	0.215545
H	-3.680950	-2.252629	0.531307

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	O5	1.491897
B1	F4	1.385869
B1	F2	1.403027
B1	F3	1.400801
O5	H6	1.085209
O5	H7	1.017638
H8	O16	0.960523
H9	O18	0.992504
O10	H11	0.975861
O10	H14	0.968277
O12	H15	0.982476
O12	H13	0.988615
O16	H17	0.973712
O18	H19	0.959319
O20	H21	0.962959
O20	H22	0.970615
O23	H25	0.965065
O23	H24	0.959235
O26	H28	0.958964
O26	H27	0.971362

Total SCF energy

	Value	Units
Total Energy	-934.27234907	Eh
Nuclear Repulsion	952.86940293	Eh
Electronic Energy	-1887.14175200	Eh
One Electron Energy	-3193.73071759	Eh
Two Electron Energy	1306.58896559	Eh
Potential Energy	-1862.88073364	Eh
Kinetic Energy	928.60838457	Eh
Virial Ratio	2.00609941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53569	5.21770	-1.31799
y	13.16855	-13.36250	-0.19395
z	3.23780	-3.27680	-0.03900
μ [Debye]			3.38759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27234907	Eh
Dispersion correction	-0.01188232	Eh
Final Single Point Energy	-934.18266564	Eh
Nuclear Repulsion	952.86940293	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF1_orca
B	0.509865	-1.239463	-0.132933
F	0.073804	-0.374843	-1.148659
F	-0.418828	-2.278227	0.018707
F	1.762730	-1.742619	-0.446465
O	0.608891	-0.504126	1.160653
H	1.325437	0.311240	1.158835
H	-0.275973	-0.175080	1.541647
H	0.791459	2.149634	-1.482815
H	-2.294036	1.736390	-0.632468
O	-1.642789	0.397725	1.984105
H	-1.785755	1.201551	1.449325
O	2.191513	1.351979	1.047307
H	1.757179	1.990307	0.429255
H	-2.316627	-0.230078	1.685562
H	2.988768	1.007513	0.588891
O	0.767433	2.759360	-0.742643
H	-0.155749	2.730445	-0.435405
O	-1.927470	2.369939	0.038433
H	-2.520253	3.123192	0.068836
O	-2.752053	0.483706	-1.619977
H	-1.907887	0.138441	-1.929561
H	-3.085310	-0.217965	-1.037418
O	4.107092	-0.016403	-0.331333
H	4.733991	-0.462826	0.240834
H	3.482886	-0.699502	-0.605114
O	-3.052948	-1.545892	0.354796
H	-2.191177	-1.971003	0.213763
H	-3.684766	-2.248131	0.519153

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	O5	1.491272
B1	F4	1.386052
B1	F2	1.403359
B1	F3	1.401605
O5	H6	1.085478
O5	H7	1.018043
H8	O16	0.959269
H9	O18	0.992906
O10	H11	0.975994
O10	H14	0.968154
O12	H15	0.982048
O12	H13	0.988988
O16	H17	0.973394
O18	H19	0.959013
O20	H21	0.963154
O20	H22	0.970967
O23	H25	0.964994
O23	H24	0.958995
O26	H28	0.958826
O26	H27	0.971215

Total SCF energy

	Value	Units
Total Energy	-934.27246769	Eh
Nuclear Repulsion	953.19161350	Eh
Electronic Energy	-1887.46408119	Eh
One Electron Energy	-3194.36886241	Eh
Two Electron Energy	1306.90478122	Eh
Potential Energy	-1862.88368010	Eh
Kinetic Energy	928.61121241	Eh
Virial Ratio	2.00609648

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54776	5.21579	-1.33196
y	13.15747	-13.35355	-0.19608
z	3.21658	-3.25341	-0.03683
μ [Debye]			3.42335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27246769	Eh
Dispersion correction	-0.01189162	Eh
Final Single Point Energy	-934.182666	Eh
Nuclear Repulsion	953.1916135	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF1_orca
B	0.509859	-1.238259	-0.131800
F	0.073670	-0.373032	-1.146994
F	-0.419532	-2.276451	0.020369
F	1.761848	-1.742709	-0.446533
O	0.610587	-0.504111	1.162236
H	1.326223	0.311558	1.159504
H	-0.274188	-0.174706	1.543390
H	0.791610	2.151324	-1.483490
H	-2.291931	1.735354	-0.634349
O	-1.640913	0.397925	1.984663
H	-1.784301	1.201210	1.449038
O	2.191294	1.353320	1.046803
H	1.756879	1.990516	0.427642
H	-2.315084	-0.229994	1.687276
H	2.988537	1.008265	0.588871
O	0.765917	2.760128	-0.741996
H	-0.157635	2.729271	-0.435480
O	-1.927991	2.368267	0.039021
H	-2.520542	3.121806	0.068372
O	-2.751900	0.482562	-1.618521
H	-1.907763	0.138497	-1.929496
H	-3.083231	-0.219950	-1.035519
O	4.105859	-0.017972	-0.332507
H	4.731618	-0.464314	0.241105
H	3.480694	-0.700652	-0.605291
O	-3.052874	-1.545070	0.353347
H	-2.191109	-1.970472	0.212461
H	-3.686175	-2.247045	0.513190

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	O5	1.491190
B1	F4	1.386003
B1	F2	1.403388
B1	F3	1.401701
O5	H6	1.085107
O5	H7	1.018142
H8	O16	0.959748
H9	O18	0.993206
O10	H11	0.976074
O10	H14	0.968105
O12	H15	0.982019
O12	H13	0.988987
O16	H17	0.973577
O18	H19	0.959062
O20	H21	0.963148
O20	H22	0.971182
O23	H25	0.965036
O23	H24	0.959076
O26	H28	0.958848
O26	H27	0.971316

Total SCF energy

	Value	Units
Total Energy	-934.27253646	Eh
Nuclear Repulsion	953.36243355	Eh
Electronic Energy	-1887.63497001	Eh
One Electron Energy	-3194.70851223	Eh
Two Electron Energy	1307.07354222	Eh
Potential Energy	-1862.88236658	Eh
Kinetic Energy	928.60983011	Eh
Virial Ratio	2.00609805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54338	5.21076	-1.33262
y	13.14698	-13.34541	-0.19842
z	3.20180	-3.24433	-0.04253
μ [Debye]			3.42629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27253646	Eh
Dispersion correction	-0.0118962	Eh
Final Single Point Energy	-934.18266987	Eh
Nuclear Repulsion	953.36243355	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF1_orca
B	0.509194	-1.235628	-0.130039
F	0.072257	-0.370393	-1.144615
F	-0.420799	-2.272813	0.024250
F	1.759707	-1.741574	-0.447286
O	0.613613	-0.503284	1.164881
H	1.327440	0.312531	1.160206
H	-0.270919	-0.173110	1.546365
H	0.792695	2.153945	-1.485332
H	-2.292900	1.730587	-0.632476
O	-1.637413	0.398920	1.985919
H	-1.782045	1.200670	1.447895
O	2.190796	1.355327	1.045157
H	1.756213	1.991493	0.425211
H	-2.312210	-0.229876	1.692122
H	2.988355	1.009319	0.588343
O	0.763926	2.762005	-0.741627
H	-0.159968	2.726900	-0.434690
O	-1.927108	2.365626	0.038703
H	-2.520887	3.118465	0.068861
O	-2.750163	0.479746	-1.617755
H	-1.906280	0.137396	-1.930800
H	-3.078717	-0.222869	-1.032506
O	4.103765	-0.020785	-0.333802
H	4.727277	-0.468334	0.241703
H	3.476333	-0.701963	-0.605574
O	-3.053535	-1.543076	0.349818
H	-2.190853	-1.968199	0.211567
H	-3.688350	-2.245757	0.500811

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	O5	1.491325
B1	F4	1.385789
B1	F2	1.403179
B1	F3	1.401587
O5	H6	1.084032
O5	H7	1.018303
H8	O16	0.961073
H9	O18	0.993760
O10	H11	0.976315
O10	H14	0.968015
O12	H15	0.982090
O12	H13	0.988890
O16	H17	0.974178
O18	H19	0.959296
O20	H21	0.962985
O20	H22	0.971665
O23	H25	0.965160
O23	H24	0.959309
O26	H28	0.958931
O26	H27	0.971629

Total SCF energy

	Value	Units
Total Energy	-934.27267349	Eh
Nuclear Repulsion	953.71153169	Eh
Electronic Energy	-1887.98420518	Eh
One Electron Energy	-3195.40100930	Eh
Two Electron Energy	1307.41680412	Eh
Potential Energy	-1862.87871334	Eh
Kinetic Energy	928.60603986	Eh
Virial Ratio	2.00610230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53497	5.19759	-1.33738
y	13.12100	-13.32804	-0.20704
z	3.18523	-3.22854	-0.04331
μ [Debye]			3.44161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27267349	Eh
Dispersion correction	-0.01190532	Eh
Final Single Point Energy	-934.18267316	Eh
Nuclear Repulsion	953.71153169	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF1_orca
B	0.509178	-1.235721	-0.129906
F	0.072004	-0.370586	-1.144141
F	-0.420634	-2.272858	0.024754
F	1.759828	-1.740905	-0.447714
O	0.613670	-0.502860	1.164930
H	1.326994	0.313386	1.160122
H	-0.271050	-0.173263	1.546490
H	0.792584	2.154770	-1.485977
H	-2.290221	1.730229	-0.633687
O	-1.636951	0.399402	1.987163
H	-1.782018	1.200882	1.448854
O	2.191471	1.355274	1.044534
H	1.755387	1.993001	0.427210
H	-2.312331	-0.229408	1.694948
H	2.988203	1.010177	0.585623
O	0.764066	2.761513	-0.741614
H	-0.160205	2.727575	-0.435742
O	-1.926615	2.364031	0.039761
H	-2.521076	3.116367	0.069149
O	-2.751000	0.479429	-1.617439
H	-1.907826	0.137722	-1.933052
H	-3.078244	-0.223769	-1.032177
O	4.103887	-0.021443	-0.332669
H	4.726742	-0.470576	0.242206
H	3.475817	-0.701570	-0.605600
O	-3.053539	-1.542439	0.349640
H	-2.190531	-1.967133	0.212168
H	-3.688164	-2.245961	0.497475

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	O5	1.491511
B1	F4	1.385763
B1	F2	1.402944
B1	F3	1.401472
O5	H6	1.084026
O5	H7	1.018308
H8	O16	0.960743
H9	O18	0.993703
O10	H11	0.976315
O10	H14	0.967951
O12	H15	0.982076
O12	H13	0.988916
O16	H17	0.974159
O18	H19	0.959300
O20	H21	0.962973
O20	H22	0.971652
O23	H25	0.965161
O23	H24	0.959245
O26	H28	0.958930
O26	H27	0.971620

Total SCF energy

	Value	Units
Total Energy	-934.27267363	Eh
Nuclear Repulsion	953.74761480	Eh
Electronic Energy	-1888.02028843	Eh
One Electron Energy	-3195.47810068	Eh
Two Electron Energy	1307.45781225	Eh
Potential Energy	-1862.88092288	Eh
Kinetic Energy	928.60824925	Eh
Virial Ratio	2.00609991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53696	5.19707	-1.33989
y	13.12272	-13.32703	-0.20432
z	3.17812	-3.22847	-0.05035
μ [Debye]			3.44747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27267363	Eh
Dispersion correction	-0.01190498	Eh
Final Single Point Energy	-934.18267463	Eh
Nuclear Repulsion	953.7476148	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF1_orca
B	0.509178	-1.235721	-0.129906
F	0.072004	-0.370586	-1.144141
F	-0.420634	-2.272858	0.024754
F	1.759828	-1.740905	-0.447714
O	0.613670	-0.502860	1.164930
H	1.326994	0.313386	1.160122
H	-0.271050	-0.173263	1.546490
H	0.792584	2.154770	-1.485977
H	-2.290221	1.730229	-0.633687
O	-1.636951	0.399402	1.987163
H	-1.782018	1.200882	1.448854
O	2.191471	1.355274	1.044534
H	1.755387	1.993001	0.427210
H	-2.312331	-0.229408	1.694948
H	2.988203	1.010177	0.585623
O	0.764066	2.761513	-0.741614
H	-0.160205	2.727575	-0.435742
O	-1.926615	2.364031	0.039761
H	-2.521076	3.116367	0.069149
O	-2.751000	0.479429	-1.617439
H	-1.907826	0.137722	-1.933052
H	-3.078244	-0.223769	-1.032177
O	4.103887	-0.021443	-0.332669
H	4.726742	-0.470576	0.242206
H	3.475817	-0.701570	-0.605600
O	-3.053539	-1.542439	0.349640
H	-2.190531	-1.967133	0.212168
H	-3.688164	-2.245961	0.497475

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	O5	1.491511
B1	F4	1.385763
B1	F2	1.402944
B1	F3	1.401472
O5	H6	1.084026
O5	H7	1.018308
H8	O16	0.960743
H9	O18	0.993703
O10	H11	0.976315
O10	H14	0.967951
O12	H15	0.982076
O12	H13	0.988916
O16	H17	0.974159
O18	H19	0.959300
O20	H21	0.962973
O20	H22	0.971652
O23	H25	0.965161
O23	H24	0.959245
O26	H28	0.958930
O26	H27	0.971620

Total SCF energy

	Value	Units
Total Energy	-934.27268419	Eh
Nuclear Repulsion	953.74761480	Eh
Electronic Energy	-1888.02029899	Eh
One Electron Energy	-3195.47859105	Eh
Two Electron Energy	1307.45829206	Eh
Potential Energy	-1862.88158768	Eh
Kinetic Energy	928.60890348	Eh
Virial Ratio	2.00609921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53696	5.19706	-1.33990
y	13.12272	-13.32710	-0.20438
z	3.17812	-3.22841	-0.05029
μ [Debye]			3.44752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27268419	Eh
Dispersion correction	-0.01190498	Eh
Final Single Point Energy	-934.18268519	Eh
Nuclear Repulsion	953.7476148	Eh

Report data

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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