/9H2O/7H2O-OH-H3O-BF3/gas CONF110

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
B	1.064400	-0.320033	1.259014
F	1.760984	0.725524	1.913697
F	0.900908	0.015090	-0.085453
F	1.842167	-1.492019	1.350385
O	-0.258174	-0.512659	1.836937
H	-0.204625	-0.777163	2.758711
H	-1.392114	0.868746	1.535982
H	-0.183780	-2.430614	-3.010364
O	-1.984947	1.547728	1.149981
H	-1.224150	2.243937	0.166164
O	-1.794126	-2.096616	-0.080557
H	-1.268287	-1.757371	0.660936
H	-2.634109	1.039142	0.621808
H	-1.171721	-2.132298	-0.830695
O	-0.046064	-1.836608	-2.269977
H	0.851493	-2.046292	-1.915611
O	1.762312	2.907508	0.188192
H	1.829198	2.257894	0.909729
H	2.387622	2.597415	-0.471381
O	-3.257446	-0.050879	-0.687629
H	-2.781370	-0.901404	-0.449000
H	-4.184544	-0.264167	-0.807074
O	-1.177166	0.843812	-2.368334
H	-2.037778	0.553007	-2.015530
H	-0.627190	0.041294	-2.355100
O	-0.674902	2.636539	-0.649961
H	0.288991	2.755655	-0.366332
H	-0.761683	1.928854	-1.395162
O	2.339151	-2.508799	-1.223977
H	3.033826	-1.904333	-1.492983
H	2.203581	-2.313907	-0.283436

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	1.456126
B1	F2	1.416696
B1	F3	1.395216
B1	F4	1.409547
O5	H6	0.960467
H7	O9	0.980543
H8	O15	0.959157
O9	H13	0.979305
H10	O26	1.059184
O11	H12	0.970261
O11	H14	0.975381
O15	H16	0.987497
O17	H18	0.973184
O17	H19	0.960316
O20	H21	1.003486
O20	H22	0.958785
O23	H24	0.974521
O23	H25	0.972977
O26	H28	1.031345
O26	H27	1.011792
O29	H30	0.959331
O29	H31	0.970041

Total SCF energy

	Value	Units
Total Energy	-1010.56587340	Eh
Nuclear Repulsion	1116.72853162	Eh
Electronic Energy	-2127.29440501	Eh
One Electron Energy	-3626.56249862	Eh
Two Electron Energy	1499.26809360	Eh
Potential Energy	-2014.94444523	Eh
Kinetic Energy	1004.37857184	Eh
Virial Ratio	2.00616033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.89308	12.62513	-0.26795
y	0.90696	-1.45330	-0.54634
z	-12.12776	11.03831	-1.08945
μ [Debye]			3.17184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5658734	Eh
Dispersion correction	-0.01385178	Eh
Final Single Point Energy	-1010.46350991	Eh
Nuclear Repulsion	1116.72853162	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
B	1.067375	-0.320632	1.260232
F	1.764268	0.722870	1.917149
F	0.906822	0.016057	-0.084277
F	1.843242	-1.494205	1.352210
O	-0.257205	-0.512117	1.835277
H	-0.205097	-0.777156	2.756969
H	-1.390572	0.871364	1.535102
H	-0.185648	-2.433319	-3.011295
O	-1.984778	1.549998	1.150531
H	-1.227474	2.246305	0.164369
O	-1.794987	-2.098543	-0.080010
H	-1.268286	-1.758829	0.660558
H	-2.633602	1.040882	0.622523
H	-1.173298	-2.135151	-0.830405
O	-0.047023	-1.839961	-2.270754
H	0.850501	-2.049833	-1.916553
O	1.756423	2.908983	0.192230
H	1.828340	2.254265	0.908327
H	2.389332	2.612025	-0.466476
O	-3.256783	-0.050594	-0.686718
H	-2.781391	-0.901128	-0.447679
H	-4.184064	-0.262771	-0.806185
O	-1.175409	0.843825	-2.369845
H	-2.035696	0.553015	-2.016895
H	-0.624923	0.041878	-2.355523
O	-0.677296	2.637861	-0.651754
H	0.286241	2.756637	-0.367666
H	-0.763085	1.929965	-1.396499
O	2.338079	-2.511590	-1.224758
H	3.032751	-1.907429	-1.494466
H	2.203719	-2.315625	-0.284547

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	1.456659
B1	F2	1.416367
B1	F3	1.395293
B1	F4	1.409859
O5	H6	0.960457
H7	O9	0.980571
H8	O15	0.959006
O9	H13	0.979267
H10	O26	1.059277
O11	H12	0.970186
O11	H14	0.975156
O15	H16	0.987448
O17	H18	0.972945
O17	H19	0.960547
O20	H21	1.003267
O20	H22	0.958719
O23	H24	0.974288
O23	H25	0.972810
O26	H28	1.031078
O26	H27	1.011542
O29	H30	0.959334
O29	H31	0.969769

Total SCF energy

	Value	Units
Total Energy	-1010.56573944	Eh
Nuclear Repulsion	1116.27972615	Eh
Electronic Energy	-2126.84546558	Eh
One Electron Energy	-3625.67067401	Eh
Two Electron Energy	1498.82520843	Eh
Potential Energy	-2014.94542935	Eh
Kinetic Energy	1004.37968991	Eh
Virial Ratio	2.00615907

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.91608	12.65077	-0.26531
y	0.92358	-1.45651	-0.53293
z	-12.14833	11.04969	-1.09864
μ [Debye]			3.17616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56573944	Eh
Dispersion correction	-0.01383915	Eh
Final Single Point Energy	-1010.46352774	Eh
Nuclear Repulsion	1116.27972615	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
B	1.071565	-0.322157	1.259351
F	1.770249	0.718944	1.917105
F	0.914166	0.014967	-0.085521
F	1.843889	-1.498250	1.353096
O	-0.255272	-0.510027	1.832139
H	-0.204389	-0.774823	2.754008
H	-1.390015	0.875469	1.535111
H	-0.189045	-2.437775	-3.012022
O	-1.985502	1.553181	1.150798
H	-1.227632	2.247887	0.164460
O	-1.796142	-2.100905	-0.078236
H	-1.267457	-1.760239	0.660442
H	-2.634291	1.042361	0.624458
H	-1.175871	-2.140215	-0.829505
O	-0.048221	-1.845422	-2.271137
H	0.849046	-2.057066	-1.917551
O	1.749289	2.915836	0.198797
H	1.820263	2.254702	0.909174
H	2.391465	2.632097	-0.456833
O	-3.255570	-0.049712	-0.684965
H	-2.781170	-0.901250	-0.448838
H	-4.183178	-0.260168	-0.804609
O	-1.172441	0.843645	-2.370976
H	-2.032979	0.551267	-2.020442
H	-0.621296	0.042316	-2.357340
O	-0.680132	2.640272	-0.653188
H	0.282990	2.761648	-0.368688
H	-0.762784	1.931252	-1.396838
O	2.337182	-2.517356	-1.226428
H	3.030816	-1.911922	-1.496026
H	2.202982	-2.321400	-0.286278

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	1.457353
B1	F2	1.415871
B1	F3	1.395388
B1	F4	1.410130
O5	H6	0.960494
H7	O9	0.980609
H8	O15	0.958970
O9	H13	0.979233
H10	O26	1.059373
O11	H12	0.970158
O11	H14	0.975032
O15	H16	0.987372
O17	H18	0.973022
O17	H19	0.960598
O20	H21	1.002960
O20	H22	0.958678
O23	H24	0.974107
O23	H25	0.972664
O26	H28	1.030804
O26	H27	1.011571
O29	H30	0.959355
O29	H31	0.969686

Total SCF energy

	Value	Units
Total Energy	-1010.56553739	Eh
Nuclear Repulsion	1115.64574041	Eh
Electronic Energy	-2126.21127780	Eh
One Electron Energy	-3624.41108465	Eh
Two Electron Energy	1498.19980685	Eh
Potential Energy	-2014.94355539	Eh
Kinetic Energy	1004.37801800	Eh
Virial Ratio	2.00616055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95223	12.68522	-0.26701
y	0.95062	-1.46841	-0.51779
z	-12.14956	11.04301	-1.10654
μ [Debye]			3.17861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56553739	Eh
Dispersion correction	-0.01382224	Eh
Final Single Point Energy	-1010.46354157	Eh
Nuclear Repulsion	1115.64574041	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
B	1.076321	-0.324235	1.255543
F	1.777068	0.714226	1.914036
F	0.922158	0.013532	-0.089602
F	1.844016	-1.503265	1.351325
O	-0.252394	-0.507420	1.826992
H	-0.202135	-0.771555	2.749158
H	-1.387744	0.879667	1.532814
H	-0.192943	-2.445846	-3.013057
O	-1.985129	1.556665	1.150355
H	-1.233573	2.252473	0.160944
O	-1.797509	-2.103906	-0.076308
H	-1.266713	-1.761536	0.660107
H	-2.633743	1.044475	0.625023
H	-1.178908	-2.145622	-0.828729
O	-0.050166	-1.854059	-2.272062
H	0.846758	-2.067519	-1.918792
O	1.738907	2.927094	0.211629
H	1.812799	2.257831	0.914212
H	2.394567	2.665617	-0.440373
O	-3.253752	-0.049047	-0.684880
H	-2.782160	-0.899478	-0.440760
H	-4.182076	-0.257718	-0.802043
O	-1.166908	0.842202	-2.373114
H	-2.028141	0.550586	-2.024252
H	-0.615891	0.041036	-2.356258
O	-0.683161	2.643256	-0.655904
H	0.278870	2.764674	-0.367103
H	-0.762224	1.933725	-1.398957
O	2.335816	-2.527386	-1.228832
H	3.026893	-1.918982	-1.498516
H	2.201683	-2.332137	-0.288488

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	1.457942
B1	F2	1.415295
B1	F3	1.395445
B1	F4	1.410192
O5	H6	0.960564
H7	O9	0.980546
H8	O15	0.958995
O9	H13	0.979292
H10	O26	1.059672
O11	H12	0.970190
O11	H14	0.974959
O15	H16	0.987339
O17	H18	0.973137
O17	H19	0.960920
O20	H21	1.002610
O20	H22	0.958674
O23	H24	0.973893
O23	H25	0.972507
O26	H28	1.030443
O26	H27	1.011757
O29	H30	0.959412
O29	H31	0.969722

Total SCF energy

	Value	Units
Total Energy	-1010.56531608	Eh
Nuclear Repulsion	1114.93931443	Eh
Electronic Energy	-2125.50463051	Eh
One Electron Energy	-3623.01062071	Eh
Two Electron Energy	1497.50599020	Eh
Potential Energy	-2014.94054253	Eh
Kinetic Energy	1004.37522645	Eh
Virial Ratio	2.00616312

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.99308	12.72479	-0.26828
y	0.99192	-1.48311	-0.49119
z	-12.11628	11.01502	-1.10126
μ [Debye]			3.13993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56531608	Eh
Dispersion correction	-0.01380372	Eh
Final Single Point Energy	-1010.4635473	Eh
Nuclear Repulsion	1114.93931443	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
B	1.076418	-0.323785	1.252245
F	1.777422	0.714441	1.911004
F	0.921844	0.014530	-0.092589
F	1.843372	-1.502989	1.347620
O	-0.251616	-0.506515	1.824941
H	-0.200458	-0.770663	2.747046
H	-1.386265	0.879652	1.530875
H	-0.194300	-2.449262	-3.012549
O	-1.984260	1.557098	1.150302
H	-1.235379	2.253160	0.159710
O	-1.797726	-2.103732	-0.074366
H	-1.266575	-1.759609	0.660965
H	-2.632860	1.045679	0.624170
H	-1.179557	-2.146637	-0.827163
O	-0.051579	-1.857765	-2.271296
H	0.845655	-2.071265	-1.918841
O	1.735593	2.931134	0.218165
H	1.815125	2.260229	0.918304
H	2.394771	2.679389	-0.433632
O	-3.254331	-0.048702	-0.682282
H	-2.781195	-0.901061	-0.448206
H	-4.182435	-0.257840	-0.800431
O	-1.165256	0.840801	-2.373183
H	-2.026292	0.550346	-2.022936
H	-0.614679	0.039342	-2.354724
O	-0.683244	2.643251	-0.656482
H	0.277969	2.766512	-0.365401
H	-0.760422	1.932789	-1.398665
O	2.335114	-2.532133	-1.229360
H	3.024407	-1.922072	-1.499914
H	2.201346	-2.336893	-0.288970

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	1.457753
B1	F2	1.415374
B1	F3	1.395324
B1	F4	1.409907
O5	H6	0.960557
H7	O9	0.980493
H8	O15	0.959007
O9	H13	0.979309
H10	O26	1.059808
O11	H12	0.970182
O11	H14	0.975027
O15	H16	0.987338
O17	H18	0.972951
O17	H19	0.960589
O20	H21	1.002579
O20	H22	0.958684
O23	H24	0.973869
O23	H25	0.972529
O26	H28	1.030315
O26	H27	1.011856
O29	H30	0.959426
O29	H31	0.969714

Total SCF energy

	Value	Units
Total Energy	-1010.56533029	Eh
Nuclear Repulsion	1114.98226070	Eh
Electronic Energy	-2125.54759099	Eh
One Electron Energy	-3623.09947862	Eh
Two Electron Energy	1497.55188762	Eh
Potential Energy	-2014.94228062	Eh
Kinetic Energy	1004.37695032	Eh
Virial Ratio	2.00616141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.98609	12.72649	-0.25960
y	0.99376	-1.47789	-0.48412
z	-12.09562	10.99033	-1.10529
μ [Debye]			3.13728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56533029	Eh
Dispersion correction	-0.01380469	Eh
Final Single Point Energy	-1010.46354884	Eh
Nuclear Repulsion	1114.9822607	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
B	1.073574	-0.321472	1.250547
F	1.773914	0.718129	1.909174
F	0.916648	0.016844	-0.093790
F	1.842898	-1.498913	1.344169
O	-0.252777	-0.506878	1.824972
H	-0.200580	-0.771484	2.746829
H	-1.387949	0.876981	1.530701
H	-0.193850	-2.448320	-3.011019
O	-1.985359	1.554371	1.148807
H	-1.229316	2.248473	0.162693
O	-1.797145	-2.101631	-0.075050
H	-1.266761	-1.758450	0.661307
H	-2.633389	1.043119	0.621687
H	-1.178288	-2.143841	-0.827353
O	-0.051824	-1.856158	-2.270192
H	0.845398	-2.069653	-1.917748
O	1.739227	2.930134	0.217536
H	1.819098	2.260994	0.918965
H	2.393563	2.673686	-0.435679
O	-3.255105	-0.049399	-0.684626
H	-2.781579	-0.900379	-0.445292
H	-4.183068	-0.259960	-0.801512
O	-1.166128	0.840468	-2.371546
H	-2.027393	0.549867	-2.021814
H	-0.616098	0.038486	-2.354713
O	-0.680567	2.641434	-0.654361
H	0.280626	2.767962	-0.364968
H	-0.757931	1.930831	-1.396430
O	2.334897	-2.531156	-1.228556
H	3.024364	-1.921809	-1.500056
H	2.201491	-2.334880	-0.288417

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	1.457239
B1	F2	1.415993
B1	F3	1.395108
B1	F4	1.409607
O5	H6	0.960500
H7	O9	0.980612
H8	O15	0.958985
O9	H13	0.979376
H10	O26	1.059774
O11	H12	0.970207
O11	H14	0.975052
O15	H16	0.987322
O17	H18	0.972692
O17	H19	0.959485
O20	H21	1.002833
O20	H22	0.958704
O23	H24	0.973930
O23	H25	0.972621
O26	H28	1.030344
O26	H27	1.011756
O29	H30	0.959365
O29	H31	0.969630

Total SCF energy

	Value	Units
Total Energy	-1010.56549195	Eh
Nuclear Repulsion	1115.49394776	Eh
Electronic Energy	-2126.05943972	Eh
One Electron Energy	-3624.11753954	Eh
Two Electron Energy	1498.05809983	Eh
Potential Energy	-2014.94894162	Eh
Kinetic Energy	1004.38344966	Eh
Virial Ratio	2.00615506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95741	12.70410	-0.25331
y	0.96312	-1.46007	-0.49696
z	-12.07390	10.97707	-1.09684
μ [Debye]			3.12773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56549195	Eh
Dispersion correction	-0.0138185	Eh
Final Single Point Energy	-1010.46354561	Eh
Nuclear Repulsion	1115.49394776	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
B	1.074576	-0.321215	1.248957
F	1.775607	0.718113	1.907620
F	0.917768	0.017118	-0.095280
F	1.843668	-1.498845	1.342678
O	-0.251926	-0.506208	1.823422
H	-0.199831	-0.770607	2.745344
H	-1.387665	0.876764	1.529826
H	-0.195910	-2.450695	-3.010012
O	-1.985172	1.554070	1.147732
H	-1.231107	2.249614	0.161369
O	-1.797538	-2.101621	-0.074347
H	-1.266397	-1.757759	0.661200
H	-2.633868	1.042566	0.621541
H	-1.179308	-2.145089	-0.827135
O	-0.052811	-1.858331	-2.269527
H	0.844223	-2.072861	-1.917331
O	1.738004	2.934372	0.221923
H	1.815861	2.261039	0.919925
H	2.396652	2.684197	-0.430356
O	-3.254805	-0.049394	-0.684567
H	-2.781639	-0.900511	-0.444868
H	-4.182865	-0.259615	-0.801368
O	-1.165247	0.839833	-2.371207
H	-2.027045	0.549241	-2.022844
H	-0.615428	0.037774	-2.354166
O	-0.679475	2.641772	-0.654406
H	0.281387	2.765554	-0.363074
H	-0.757471	1.932230	-1.397228
O	2.334155	-2.533553	-1.229065
H	3.023377	-1.924202	-1.501197
H	2.200836	-2.336297	-0.289103

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	1.457340
B1	F2	1.416151
B1	F3	1.395002
B1	F4	1.409645
O5	H6	0.960500
H7	O9	0.980691
H8	O15	0.959005
O9	H13	0.979449
H10	O26	1.059988
O11	H12	0.970248
O11	H14	0.975083
O15	H16	0.987287
O17	H18	0.972957
O17	H19	0.960142
O20	H21	1.002867
O20	H22	0.958713
O23	H24	0.973908
O23	H25	0.972569
O26	H28	1.030203
O26	H27	1.011658
O29	H30	0.959370
O29	H31	0.969646

Total SCF energy

	Value	Units
Total Energy	-1010.56549862	Eh
Nuclear Repulsion	1115.42985794	Eh
Electronic Energy	-2125.99535656	Eh
One Electron Energy	-3623.99063159	Eh
Two Electron Energy	1497.99527503	Eh
Potential Energy	-2014.94541558	Eh
Kinetic Energy	1004.37991696	Eh
Virial Ratio	2.00615861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.97007	12.71366	-0.25641
y	0.96208	-1.45848	-0.49640
z	-12.06225	10.96530	-1.09695
μ [Debye]			3.12906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56549862	Eh
Dispersion correction	-0.01381738	Eh
Final Single Point Energy	-1010.46355029	Eh
Nuclear Repulsion	1115.42985794	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
B	1.074576	-0.321215	1.248957
F	1.775607	0.718113	1.907620
F	0.917768	0.017118	-0.095280
F	1.843668	-1.498845	1.342678
O	-0.251926	-0.506208	1.823422
H	-0.199831	-0.770607	2.745344
H	-1.387665	0.876764	1.529826
H	-0.195910	-2.450695	-3.010012
O	-1.985172	1.554070	1.147732
H	-1.231107	2.249614	0.161369
O	-1.797538	-2.101621	-0.074347
H	-1.266397	-1.757759	0.661200
H	-2.633868	1.042566	0.621541
H	-1.179308	-2.145089	-0.827135
O	-0.052811	-1.858331	-2.269527
H	0.844223	-2.072861	-1.917331
O	1.738004	2.934372	0.221923
H	1.815861	2.261039	0.919925
H	2.396652	2.684197	-0.430356
O	-3.254805	-0.049394	-0.684567
H	-2.781639	-0.900511	-0.444868
H	-4.182865	-0.259615	-0.801368
O	-1.165247	0.839833	-2.371207
H	-2.027045	0.549241	-2.022844
H	-0.615428	0.037774	-2.354166
O	-0.679475	2.641772	-0.654406
H	0.281387	2.765554	-0.363074
H	-0.757471	1.932230	-1.397228
O	2.334155	-2.533553	-1.229065
H	3.023377	-1.924202	-1.501197
H	2.200836	-2.336297	-0.289103

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	1.457340
B1	F2	1.416151
B1	F3	1.395002
B1	F4	1.409645
O5	H6	0.960500
H7	O9	0.980691
H8	O15	0.959005
O9	H13	0.979449
H10	O26	1.059988
O11	H12	0.970248
O11	H14	0.975083
O15	H16	0.987287
O17	H18	0.972957
O17	H19	0.960142
O20	H21	1.002867
O20	H22	0.958713
O23	H24	0.973908
O23	H25	0.972569
O26	H28	1.030203
O26	H27	1.011658
O29	H30	0.959370
O29	H31	0.969646

Total SCF energy

	Value	Units
Total Energy	-1010.56551154	Eh
Nuclear Repulsion	1115.42985794	Eh
Electronic Energy	-2125.99536948	Eh
One Electron Energy	-3623.99139261	Eh
Two Electron Energy	1497.99602313	Eh
Potential Energy	-2014.94622659	Eh
Kinetic Energy	1004.38071505	Eh
Virial Ratio	2.00615782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.97007	12.71368	-0.25639
y	0.96208	-1.45854	-0.49646
z	-12.06225	10.96528	-1.09698
μ [Debye]			3.12917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56551154	Eh
Dispersion correction	-0.01381738	Eh
Final Single Point Energy	-1010.46356322	Eh
Nuclear Repulsion	1115.42985794	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF110_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497664
Program:	Orca 5.0.4 - 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 )

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