/7H2O/7H2O-BF3/gas CONF53

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.130756	1.790691	1.700351
H	0.666791	0.954460	2.022742
H	0.473612	2.039494	0.767281
H	2.097590	-0.498802	1.856500
O	2.328907	0.038158	-1.594665
H	1.635796	-0.630390	-1.850963
O	-2.037752	0.748154	1.018450
H	-0.824863	1.438501	1.525971
H	2.894437	0.164143	-2.359964
H	-2.783102	0.577475	1.596770
O	1.250444	-0.344220	2.346158
H	0.619293	-0.974849	1.981539
O	3.390847	-0.704384	0.823923
H	3.763766	-1.585149	0.768455
H	3.112871	-0.457570	-0.079788
O	0.765730	2.194191	-0.734477
H	1.403835	1.522700	-1.043396
H	-0.072532	1.927955	-1.134627
O	0.431054	-1.705513	-2.142294
H	-0.248231	-1.272386	-2.667165
H	0.007819	-1.790692	-1.273711
B	-1.900591	-0.248309	-0.044938
F	-0.837699	-1.154696	0.282959
F	-3.052679	-0.967598	-0.228165
F	-1.521671	0.416827	-1.231629

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.024731
O1	H8	1.033273
O1	H2	1.044295
H4	O11	0.990614
O5	H9	0.959885
O5	H6	0.996518
O7	H10	0.958714
O7	B22	1.463744
O11	H12	0.963842
O13	H15	0.977180
O13	H14	0.958067
O16	H17	0.976478
O16	H18	0.966274
O19	H21	0.969959
O19	H20	0.961518
B22	F25	1.412169
B22	F24	1.370495
B22	F23	1.434850

Total SCF energy

	Value	Units
Total Energy	-857.98353077	Eh
Nuclear Repulsion	818.38005759	Eh
Electronic Energy	-1676.36358836	Eh
One Electron Energy	-2820.04651987	Eh
Two Electron Energy	1143.68293151	Eh
Potential Energy	-1710.77290773	Eh
Kinetic Energy	852.78937696	Eh
Virial Ratio	2.00609078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.02128	-17.43991	1.58137
y	3.19455	-3.61495	-0.42040
z	1.25093	-1.88809	-0.63716
μ [Debye]			4.46333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98353077	Eh
Dispersion correction	-0.01023447	Eh
Final Single Point Energy	-857.90177827	Eh
Nuclear Repulsion	818.38005759	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.130813	1.789818	1.700774
H	0.662999	0.953531	2.029161
H	0.478100	2.034266	0.768405
H	2.099100	-0.496185	1.856014
O	2.328783	0.039542	-1.595572
H	1.636245	-0.629556	-1.852374
O	-2.042055	0.750561	1.018996
H	-0.824945	1.438172	1.523509
H	2.894564	0.165052	-2.360459
H	-2.786409	0.578001	1.597964
O	1.252914	-0.345232	2.348020
H	0.622497	-0.976139	1.982267
O	3.391010	-0.706066	0.822631
H	3.760540	-1.588317	0.764882
H	3.112828	-0.457065	-0.080321
O	0.766063	2.194624	-0.734273
H	1.403674	1.523207	-1.044657
H	-0.072455	1.929136	-1.134217
O	0.437476	-1.707363	-2.139129
H	-0.241470	-1.284762	-2.673795
H	0.007732	-1.784781	-1.273079
B	-1.905175	-0.245122	-0.045067
F	-0.836305	-1.146077	0.283361
F	-3.054481	-0.970711	-0.226346
F	-1.527617	0.419667	-1.231389

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.024536
O1	H8	1.033707
O1	H2	1.044239
H4	O11	0.990398
O5	H9	0.959642
O5	H6	0.996618
O7	H10	0.958668
O7	B22	1.463677
O11	H12	0.963973
O13	H15	0.977092
O13	H14	0.958256
O16	H17	0.976569
O16	H18	0.966205
O19	H21	0.969905
O19	H20	0.961991
B22	F25	1.411331
B22	F24	1.371221
B22	F23	1.435990

Total SCF energy

	Value	Units
Total Energy	-857.98346424	Eh
Nuclear Repulsion	818.12657988	Eh
Electronic Energy	-1676.11004411	Eh
One Electron Energy	-2819.54488459	Eh
Two Electron Energy	1143.43484047	Eh
Potential Energy	-1710.76957321	Eh
Kinetic Energy	852.78610898	Eh
Virial Ratio	2.00609456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04046	-17.46486	1.57560
y	3.16652	-3.59275	-0.42623
z	1.23771	-1.88782	-0.65011
μ [Debye]			4.46578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98346424	Eh
Dispersion correction	-0.01022859	Eh
Final Single Point Energy	-857.90181479	Eh
Nuclear Repulsion	818.12657988	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.130254	1.785734	1.702153
H	0.665391	0.950491	2.026349
H	0.474704	2.035631	0.770570
H	2.102743	-0.498275	1.857928
O	2.329295	0.043968	-1.598479
H	1.640320	-0.630014	-1.854215
O	-2.051966	0.757025	1.020163
H	-0.825161	1.431653	1.524654
H	2.895578	0.168561	-2.362757
H	-2.794568	0.580819	1.600262
O	1.258499	-0.348398	2.352998
H	0.628233	-0.979807	1.987534
O	3.391707	-0.708668	0.819298
H	3.753019	-1.594335	0.755993
H	3.112949	-0.454541	-0.081919
O	0.767800	2.194482	-0.732596
H	1.403628	1.521503	-1.043760
H	-0.071003	1.932483	-1.133952
O	0.452816	-1.712733	-2.130883
H	-0.224549	-1.316076	-2.689599
H	0.009664	-1.768628	-1.269259
B	-1.915611	-0.236860	-0.045390
F	-0.835427	-1.129090	0.282426
F	-3.060678	-0.973224	-0.220494
F	-1.543205	0.426513	-1.231734

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.024178
O1	H8	1.034262
O1	H2	1.043602
H4	O11	0.990104
O5	H9	0.959333
O5	H6	0.997166
O7	H10	0.958656
O7	B22	1.463490
O11	H12	0.964094
O13	H15	0.976974
O13	H14	0.958624
O16	H17	0.976730
O16	H18	0.966085
O19	H21	0.970517
O19	H20	0.963496
B22	F25	1.409313
B22	F24	1.372615
B22	F23	1.438866

Total SCF energy

	Value	Units
Total Energy	-857.98324167	Eh
Nuclear Repulsion	817.46045311	Eh
Electronic Energy	-1675.44369478	Eh
One Electron Energy	-2818.22482203	Eh
Two Electron Energy	1142.78112725	Eh
Potential Energy	-1710.76031506	Eh
Kinetic Energy	852.77707340	Eh
Virial Ratio	2.00610496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.09864	-17.53043	1.56821
y	3.09702	-3.53518	-0.43816
z	1.20700	-1.88843	-0.68142
μ [Debye]			4.48655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98324167	Eh
Dispersion correction	-0.01021279	Eh
Final Single Point Energy	-857.90184935	Eh
Nuclear Repulsion	817.46045311	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.129263	1.782146	1.702529
H	0.662481	0.947518	2.029818
H	0.475754	2.029540	0.771191
H	2.104779	-0.499530	1.858075
O	2.330662	0.047583	-1.599896
H	1.643145	-0.628800	-1.855137
O	-2.055614	0.761155	1.020301
H	-0.827249	1.431572	1.525274
H	2.897075	0.173145	-2.364080
H	-2.797669	0.584194	1.600982
O	1.261056	-0.350925	2.354505
H	0.631866	-0.984057	1.990379
O	3.392902	-0.709768	0.816663
H	3.749183	-1.597238	0.750398
H	3.114546	-0.452411	-0.083758
O	0.767045	2.193583	-0.732026
H	1.402623	1.521582	-1.046266
H	-0.071782	1.934763	-1.135320
O	0.460689	-1.716922	-2.123834
H	-0.213789	-1.334680	-2.695860
H	0.011933	-1.758847	-1.263707
B	-1.919891	-0.232051	-0.045771
F	-0.836982	-1.124037	0.279454
F	-3.065395	-0.969238	-0.215508
F	-1.552200	0.429954	-1.233130

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.024036
O1	H8	1.034039
O1	H2	1.043093
H4	O11	0.990149
O5	H9	0.959462
O5	H6	0.997658
O7	H10	0.958724
O7	B22	1.463348
O11	H12	0.964014
O13	H15	0.976971
O13	H14	0.958608
O16	H17	0.976878
O16	H18	0.966056
O19	H21	0.971060
O19	H20	0.963454
B22	F25	1.408286
B22	F24	1.372747
B22	F23	1.440174

Total SCF energy

	Value	Units
Total Energy	-857.98315048	Eh
Nuclear Repulsion	817.16651388	Eh
Electronic Energy	-1675.14966437	Eh
One Electron Energy	-2817.64432468	Eh
Two Electron Energy	1142.49466032	Eh
Potential Energy	-1710.75813487	Eh
Kinetic Energy	852.77498439	Eh
Virial Ratio	2.00610732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13748	-17.56806	1.56942
y	3.05965	-3.50049	-0.44084
z	1.19676	-1.89055	-0.69378
μ [Debye]			4.50319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98315048	Eh
Dispersion correction	-0.01020461	Eh
Final Single Point Energy	-857.901876	Eh
Nuclear Repulsion	817.16651388	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.127585	1.774363	1.702976
H	0.660266	0.940843	2.030066
H	0.473671	2.021373	0.771457
H	2.107421	-0.504043	1.857672
O	2.334417	0.056445	-1.602947
H	1.651054	-0.626184	-1.855163
O	-2.059803	0.769140	1.019619
H	-0.831431	1.430576	1.528322
H	2.900436	0.184374	-2.367366
H	-2.801846	0.592073	1.600373
O	1.264161	-0.357420	2.355630
H	0.637228	-0.994476	1.995019
O	3.394891	-0.712276	0.811454
H	3.742380	-1.602551	0.738044
H	3.118199	-0.446499	-0.087183
O	0.764279	2.191283	-0.730915
H	1.399711	1.520609	-1.048994
H	-0.074581	1.938161	-1.137627
O	0.473616	-1.723198	-2.104557
H	-0.193458	-1.371047	-2.703396
H	0.012725	-1.740094	-1.248944
B	-1.926348	-0.223192	-0.047380
F	-0.840610	-1.116378	0.272187
F	-3.073635	-0.959623	-0.206572
F	-1.565901	0.436013	-1.236546

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.023971
O1	H8	1.033637
O1	H2	1.041870
H4	O11	0.990226
O5	H9	0.959729
O5	H6	0.998289
O7	H10	0.958778
O7	B22	1.463222
O11	H12	0.963808
O13	H15	0.977110
O13	H14	0.958503
O16	H17	0.977114
O16	H18	0.966008
O19	H21	0.971998
O19	H20	0.963123
B22	F25	1.406623
B22	F24	1.372567
B22	F23	1.441781

Total SCF energy

	Value	Units
Total Energy	-857.98309228	Eh
Nuclear Repulsion	816.94392608	Eh
Electronic Energy	-1674.92701837	Eh
One Electron Energy	-2817.21363460	Eh
Two Electron Energy	1142.28661624	Eh
Potential Energy	-1710.75910828	Eh
Kinetic Energy	852.77601600	Eh
Virial Ratio	2.00610603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.20029	-17.63184	1.56844
y	2.99007	-3.43714	-0.44706
z	1.18328	-1.90078	-0.71750
μ [Debye]			4.52889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98309228	Eh
Dispersion correction	-0.01019642	Eh
Final Single Point Energy	-857.90191281	Eh
Nuclear Repulsion	816.94392608	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.127703	1.771306	1.702546
H	0.660487	0.937708	2.027804
H	0.472450	2.019271	0.770571
H	2.107249	-0.508246	1.855875
O	2.336699	0.060471	-1.603439
H	1.653825	-0.623259	-1.853070
O	-2.059273	0.771897	1.018157
H	-0.832395	1.429506	1.528755
H	2.901051	0.189860	-2.368896
H	-2.802226	0.596373	1.598182
O	1.264233	-0.361084	2.353946
H	0.637294	-0.999108	1.995447
O	3.395986	-0.713223	0.809471
H	3.741216	-1.603971	0.733270
H	3.120184	-0.444080	-0.088401
O	0.762354	2.190285	-0.730845
H	1.398206	1.520487	-1.050001
H	-0.076655	1.938121	-1.137707
O	0.476372	-1.723778	-2.093645
H	-0.187010	-1.382435	-2.700164
H	0.012163	-1.732336	-1.239999
B	-1.927818	-0.221099	-0.048721
F	-0.842749	-1.115366	0.268891
F	-3.076119	-0.956082	-0.204190
F	-1.568803	0.437072	-1.238630

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.033837
O1	H3	1.024165
O1	H2	1.041411
H4	O11	0.990155
O5	H9	0.959770
O5	H6	0.998058
O7	H10	0.958758
O7	B22	1.463404
O11	H12	0.963664
O13	H15	0.977077
O13	H14	0.958344
O16	H17	0.977137
O16	H18	0.965950
O19	H20	0.961486
O19	H21	0.971738
B22	F24	1.372212
B22	F23	1.441515
B22	F25	1.406401

Total SCF energy

	Value	Units
Total Energy	-857.98316044	Eh
Nuclear Repulsion	817.11954259	Eh
Electronic Energy	-1675.10270303	Eh
One Electron Energy	-2817.55987140	Eh
Two Electron Energy	1142.45716837	Eh
Potential Energy	-1710.76697632	Eh
Kinetic Energy	852.78381587	Eh
Virial Ratio	2.00609691

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.21606	-17.65167	1.56439
y	2.97412	-3.42220	-0.44808
z	1.18622	-1.90964	-0.72341
μ [Debye]			4.52655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98316044	Eh
Dispersion correction	-0.01020038	Eh
Final Single Point Energy	-857.90192798	Eh
Nuclear Repulsion	817.11954259	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.129042	1.763148	1.702002
H	0.661546	0.928801	2.022412
H	0.470952	2.014691	0.769383
H	2.107745	-0.518697	1.850295
O	2.342101	0.074133	-1.604474
H	1.662258	-0.614982	-1.845217
O	-2.061034	0.780828	1.014305
H	-0.833262	1.423813	1.527957
H	2.901881	0.204656	-2.372889
H	-2.806361	0.609589	1.592519
O	1.265640	-0.372468	2.349613
H	0.638617	-1.011886	1.994370
O	3.399004	-0.717750	0.803691
H	3.737209	-1.610442	0.717981
H	3.126255	-0.437292	-0.091664
O	0.757373	2.189456	-0.730100
H	1.395234	1.522656	-1.051779
H	-0.081605	1.937928	-1.137167
O	0.489088	-1.724258	-2.060212
H	-0.166045	-1.426286	-2.701562
H	0.006013	-1.704373	-1.215542
B	-1.935287	-0.214696	-0.051723
F	-0.848529	-1.107303	0.264146
F	-3.084101	-0.950490	-0.197379
F	-1.579321	0.439578	-1.243833

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.035118
O1	H3	1.024673
O1	H2	1.040364
H4	O11	0.989870
O5	H9	0.959610
O5	H6	0.997508
O7	H10	0.958732
O7	B22	1.464000
O11	H12	0.963437
O13	H15	0.977092
O13	H14	0.958451
O16	H17	0.977224
O16	H18	0.965844
O19	H20	0.964011
O19	H21	0.973254
B22	F24	1.371999
B22	F23	1.441376
B22	F25	1.405672

Total SCF energy

	Value	Units
Total Energy	-857.98329087	Eh
Nuclear Repulsion	817.37339976	Eh
Electronic Energy	-1675.35669064	Eh
One Electron Energy	-2818.07362933	Eh
Two Electron Energy	1142.71693870	Eh
Potential Energy	-1710.76669875	Eh
Kinetic Energy	852.78340788	Eh
Virial Ratio	2.00609754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27081	-17.72279	1.54802
y	2.92017	-3.38031	-0.46014
z	1.17021	-1.92760	-0.75740
μ [Debye]			4.53393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98329087	Eh
Dispersion correction	-0.0102072	Eh
Final Single Point Energy	-857.90192332	Eh
Nuclear Repulsion	817.37339976	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.130049	1.765594	1.701371
H	0.662204	0.930466	2.021767
H	0.472295	2.017332	0.768760
H	2.106669	-0.517866	1.849249
O	2.340696	0.072178	-1.602716
H	1.660477	-0.616294	-1.843218
O	-2.058633	0.778062	1.013728
H	-0.831531	1.423944	1.525819
H	2.900119	0.201755	-2.371435
H	-2.804796	0.608943	1.591503
O	1.263989	-0.371495	2.347580
H	0.636320	-1.009520	1.990846
O	3.398876	-0.717539	0.805460
H	3.740542	-1.608969	0.721346
H	3.126518	-0.438611	-0.090385
O	0.757350	2.190678	-0.730835
H	1.396260	1.524340	-1.051163
H	-0.081300	1.936055	-1.136809
O	0.483927	-1.721163	-2.064841
H	-0.173122	-1.411506	-2.693798
H	0.006621	-1.709812	-1.218303
B	-1.933291	-0.218730	-0.051423
F	-0.848934	-1.112117	0.266505
F	-3.082336	-0.953179	-0.200369
F	-1.574556	0.435798	-1.243495

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.035461
O1	H3	1.024826
O1	H2	1.040808
H4	O11	0.989883
O5	H9	0.959517
O5	H6	0.997263
O7	H10	0.958741
O7	B22	1.464190
O11	H12	0.963485
O13	H15	0.976994
O13	H14	0.958362
O16	H17	0.977150
O16	H18	0.965910
O19	H20	0.960827
O19	H21	0.971893
B22	F24	1.371825
B22	F23	1.440503
B22	F25	1.406461

Total SCF energy

	Value	Units
Total Energy	-857.98335341	Eh
Nuclear Repulsion	817.54112099	Eh
Electronic Energy	-1675.52447441	Eh
One Electron Energy	-2818.39483151	Eh
Two Electron Energy	1142.87035710	Eh
Potential Energy	-1710.77483996	Eh
Kinetic Energy	852.79148655	Eh
Virial Ratio	2.00608808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.25781	-17.70604	1.55178
y	2.95477	-3.40955	-0.45478
z	1.17887	-1.92626	-0.74739
μ [Debye]			4.52799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98335341	Eh
Dispersion correction	-0.0102126	Eh
Final Single Point Energy	-857.90193789	Eh
Nuclear Repulsion	817.54112099	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.130125	1.766768	1.701262
H	0.661803	0.931487	2.022728
H	0.473145	2.018250	0.768997
H	2.107224	-0.517613	1.849394
O	2.340407	0.070491	-1.601585
H	1.655525	-0.612279	-1.846045
O	-2.059198	0.776991	1.014376
H	-0.831033	1.424451	1.525161
H	2.899853	0.199807	-2.370364
H	-2.805574	0.609584	1.592395
O	1.264279	-0.370590	2.347228
H	0.636295	-1.007820	1.989353
O	3.399630	-0.717935	0.806526
H	3.742068	-1.609254	0.723537
H	3.126836	-0.440522	-0.089544
O	0.758484	2.192053	-0.731039
H	1.397354	1.525564	-1.051331
H	-0.079951	1.936826	-1.137308
O	0.485095	-1.721847	-2.068520
H	-0.173759	-1.409329	-2.694710
H	0.009147	-1.711036	-1.220837
B	-1.934221	-0.220255	-0.050233
F	-0.850561	-1.114774	0.268939
F	-3.083895	-0.953787	-0.200446
F	-1.574660	0.433107	-1.242771

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.035383
O1	H3	1.024707
O1	H2	1.041017
H4	O11	0.989955
O5	H9	0.959543
O5	H6	0.997496
O7	H10	0.958753
O7	B22	1.464073
O11	H12	0.963587
O13	H15	0.976891
O13	H14	0.958436
O16	H17	0.977215
O16	H18	0.966007
O19	H20	0.961182
O19	H21	0.972219
B22	F24	1.372000
B22	F23	1.440956
B22	F25	1.406525

Total SCF energy

	Value	Units
Total Energy	-857.98328193	Eh
Nuclear Repulsion	817.29945195	Eh
Electronic Energy	-1675.28273389	Eh
One Electron Energy	-2817.90976502	Eh
Two Electron Energy	1142.62703114	Eh
Potential Energy	-1710.76933669	Eh
Kinetic Energy	852.78605476	Eh
Virial Ratio	2.00609441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.26465	-17.71244	1.55221
y	2.97521	-3.42166	-0.44645
z	1.17028	-1.91791	-0.74763
μ [Debye]			4.52384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98328193	Eh
Dispersion correction	-0.01020758	Eh
Final Single Point Energy	-857.90194154	Eh
Nuclear Repulsion	817.29945195	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF53_orca
O	0.130125	1.766768	1.701262
H	0.661803	0.931487	2.022728
H	0.473145	2.018250	0.768997
H	2.107224	-0.517613	1.849394
O	2.340407	0.070491	-1.601585
H	1.655525	-0.612279	-1.846045
O	-2.059198	0.776991	1.014376
H	-0.831033	1.424451	1.525161
H	2.899853	0.199807	-2.370364
H	-2.805574	0.609584	1.592395
O	1.264279	-0.370590	2.347228
H	0.636295	-1.007820	1.989353
O	3.399630	-0.717935	0.806526
H	3.742068	-1.609254	0.723537
H	3.126836	-0.440522	-0.089544
O	0.758484	2.192053	-0.731039
H	1.397354	1.525564	-1.051331
H	-0.079951	1.936826	-1.137308
O	0.485095	-1.721847	-2.068520
H	-0.173759	-1.409329	-2.694710
H	0.009147	-1.711036	-1.220837
B	-1.934221	-0.220255	-0.050233
F	-0.850561	-1.114774	0.268939
F	-3.083895	-0.953787	-0.200446
F	-1.574660	0.433107	-1.242771

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.035383
O1	H3	1.024707
O1	H2	1.041017
H4	O11	0.989955
O5	H9	0.959543
O5	H6	0.997496
O7	H10	0.958753
O7	B22	1.464073
O11	H12	0.963587
O13	H15	0.976891
O13	H14	0.958436
O16	H17	0.977215
O16	H18	0.966007
O19	H20	0.961182
O19	H21	0.972219
B22	F24	1.372000
B22	F23	1.440956
B22	F25	1.406525

Total SCF energy

	Value	Units
Total Energy	-857.98329892	Eh
Nuclear Repulsion	817.29945195	Eh
Electronic Energy	-1675.28275087	Eh
One Electron Energy	-2817.91068320	Eh
Two Electron Energy	1142.62793233	Eh
Potential Energy	-1710.77044040	Eh
Kinetic Energy	852.78714148	Eh
Virial Ratio	2.00609315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.26465	-17.71250	1.55215
y	2.97521	-3.42161	-0.44641
z	1.17028	-1.91793	-0.74765
μ [Debye]			4.52371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98329892	Eh
Dispersion correction	-0.01020758	Eh
Final Single Point Energy	-857.90195852	Eh
Nuclear Repulsion	817.29945195	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496581
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )
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