/9H2O/9Agua-BF3/water CONF146

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF146_orca
B	1.145350	-2.018409	-0.912222
F	1.407585	-2.145356	-2.267448
F	1.040641	-3.261278	-0.303052
F	2.142828	-1.272155	-0.292585
O	-0.191028	-1.336672	-0.765993
H	-0.378053	-0.965340	0.198957
H	-0.379700	-0.569058	-1.417221
H	-2.110010	2.724843	-0.231472
H	2.195802	1.337296	-1.630424
H	0.774536	-2.365160	3.487335
O	-0.678552	0.681001	-2.226651
H	0.133658	1.226878	-2.035020
O	-0.596595	-0.410580	1.503227
H	-1.559509	-0.149621	1.560040
H	-0.684684	0.515403	-3.176298
H	-0.431983	-1.148559	2.143477
O	1.491271	1.975165	-1.475898
H	1.335552	1.940777	-0.506489
O	-2.692043	2.048867	-0.639956
H	-2.104700	1.568078	-1.245382
O	-0.040575	-2.548567	3.008695
H	0.229919	-3.137844	2.296047
O	-3.092581	0.395887	1.439104
H	-3.241912	0.974104	2.194132
H	-2.996456	1.008018	0.666600
O	-0.938950	3.852378	0.501269
H	-0.296456	3.200517	0.844982
H	-0.522233	4.192655	-0.296054
O	0.849045	1.875180	1.184235
H	0.380126	1.036061	1.385761
H	1.573072	1.941119	1.813403

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	1.391333
B1	F3	1.388083
B1	F2	1.386189
B1	O5	1.507334
O5	H7	1.024171
O5	H6	1.050711
H8	O19	0.981104
H9	O17	0.962870
H10	O21	0.962881
O11	H15	0.963997
O11	H12	0.997191
O13	H16	0.990773
O13	H14	0.999265
O17	H18	0.982438
O19	H20	0.970912
O21	H22	0.963474
O23	H25	0.990306
O23	H24	0.962654
O26	H27	0.977681
O26	H28	0.961855
O29	H31	0.961465
O29	H30	0.982150

Solvation input


CPCM Dielectric	-0.08902606Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60272890	Eh
Nuclear Repulsion	1068.61426510	Eh
Electronic Energy	-2079.21699400	Eh
One Electron Energy	-3529.50791807	Eh
Two Electron Energy	1450.29092407	Eh
Potential Energy	-2014.95422046	Eh
Kinetic Energy	1004.35149156	Eh
Virial Ratio	2.00622415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.62703	13.77386	1.14683
y	22.11998	-20.15476	1.96523
z	10.09639	-8.29020	1.80619
μ [Debye]			7.38419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6027289	Eh
Dispersion correction	-0.01319452	Eh
Final Single Point Energy	-1010.51171074	Eh
CPCM Dielectric	-0.08902606	Eh
Nuclear Repulsion	1068.6142651	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF146_orca
B	1.146471	-2.022262	-0.915397
F	1.403982	-2.151868	-2.271535
F	1.040717	-3.265551	-0.304591
F	2.147176	-1.277979	-0.297635
O	-0.187966	-1.338096	-0.765929
H	-0.376940	-0.967335	0.198442
H	-0.375945	-0.570639	-1.416926
H	-2.114778	2.727401	-0.231241
H	2.199245	1.339644	-1.630923
H	0.776843	-2.358649	3.486947
O	-0.677434	0.680274	-2.223365
H	0.137760	1.223075	-2.035534
O	-0.599412	-0.410883	1.501769
H	-1.562298	-0.149039	1.557016
H	-0.688084	0.517117	-3.173314
H	-0.435183	-1.147138	2.143268
O	1.494667	1.977289	-1.476146
H	1.338025	1.940438	-0.507424
O	-2.695131	2.051204	-0.641369
H	-2.105830	1.570678	-1.244533
O	-0.038885	-2.546300	3.010565
H	0.232437	-3.141794	2.303274
O	-3.095451	0.397641	1.438303
H	-3.239458	0.976281	2.193882
H	-2.999462	1.009555	0.665664
O	-0.944231	3.850630	0.502754
H	-0.297851	3.200958	0.843192
H	-0.524352	4.203663	-0.288078
O	0.851984	1.872246	1.182004
H	0.386022	1.030475	1.379546
H	1.566731	1.944623	1.822399

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	1.391761
B1	F3	1.389257
B1	F2	1.386441
B1	O5	1.507032
O5	H6	1.050327
O5	H7	1.023779
H8	O19	0.980947
H9	O17	0.962797
H10	O21	0.963102
O11	H15	0.963917
O11	H12	0.997223
O13	H16	0.990234
O13	H14	0.999382
O17	H18	0.981996
O19	H20	0.970561
O21	H22	0.963581
O23	H25	0.990264
O23	H24	0.962529
O26	H27	0.977639
O26	H28	0.962469
O29	H31	0.962397
O29	H30	0.982203

Solvation input


CPCM Dielectric	-0.08909707Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60269013	Eh
Nuclear Repulsion	1068.07579382	Eh
Electronic Energy	-2078.67848396	Eh
One Electron Energy	-3528.44822475	Eh
Two Electron Energy	1449.76974079	Eh
Potential Energy	-2014.94926720	Eh
Kinetic Energy	1004.34657707	Eh
Virial Ratio	2.00622904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.62863	13.77786	1.14923
y	22.17482	-20.18398	1.99084
z	10.13375	-8.31380	1.81995
μ [Debye]			7.45244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60269013	Eh
Dispersion correction	-0.01317852	Eh
Final Single Point Energy	-1010.51177714	Eh
CPCM Dielectric	-0.08909707	Eh
Nuclear Repulsion	1068.07579382	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF146_orca
B	1.149631	-2.032098	-0.920475
F	1.400180	-2.166025	-2.277617
F	1.042196	-3.276046	-0.306991
F	2.156067	-1.291401	-0.306466
O	-0.180982	-1.343201	-0.766672
H	-0.374889	-0.973122	0.196173
H	-0.368687	-0.576144	-1.417436
H	-2.120328	2.735462	-0.232004
H	2.206096	1.338859	-1.632943
H	0.781715	-2.348149	3.488829
O	-0.675920	0.677438	-2.217738
H	0.134539	1.227008	-2.030062
O	-0.604176	-0.412649	1.497482
H	-1.566741	-0.148865	1.551352
H	-0.686767	0.520863	-3.168724
H	-0.439709	-1.145932	2.141051
O	1.502461	1.977793	-1.479727
H	1.346811	1.943258	-0.511111
O	-2.701258	2.059666	-0.642290
H	-2.111984	1.577330	-1.243495
O	-0.034677	-2.542911	3.015883
H	0.239882	-3.142210	2.312899
O	-3.099478	0.401813	1.435545
H	-3.238354	0.979474	2.192743
H	-3.005213	1.015047	0.663948
O	-0.952693	3.854313	0.510632
H	-0.308013	3.200241	0.845197
H	-0.529877	4.214766	-0.275751
O	0.857775	1.866929	1.175855
H	0.385355	1.029544	1.376661
H	1.560423	1.944649	1.830318

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	1.392319
B1	F3	1.391155
B1	F2	1.386559
B1	O5	1.506242
O5	H6	1.049585
O5	H7	1.023281
H8	O19	0.981078
H9	O17	0.962712
H10	O21	0.963383
O11	H15	0.963850
O11	H12	0.997042
O13	H16	0.989411
O13	H14	0.999508
O17	H18	0.981650
O19	H20	0.970226
O21	H22	0.963706
O23	H25	0.990103
O23	H24	0.962459
O26	H27	0.977423
O26	H28	0.962859
O29	H31	0.963367
O29	H30	0.982200

Solvation input


CPCM Dielectric	-0.08932386Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60245807	Eh
Nuclear Repulsion	1066.78214027	Eh
Electronic Energy	-2077.38459834	Eh
One Electron Energy	-3525.87282476	Eh
Two Electron Energy	1448.48822643	Eh
Potential Energy	-2014.94304162	Eh
Kinetic Energy	1004.34058355	Eh
Virial Ratio	2.00623481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.66021	13.78791	1.12770
y	22.29899	-20.25888	2.04012
z	10.19512	-8.35561	1.83951
μ [Debye]			7.54772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60245807	Eh
Dispersion correction	-0.0131432	Eh
Final Single Point Energy	-1010.51180587	Eh
CPCM Dielectric	-0.08932386	Eh
Nuclear Repulsion	1066.78214027	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF146_orca
B	1.153447	-2.045876	-0.925307
F	1.396354	-2.186262	-2.282911
F	1.042319	-3.288884	-0.307359
F	2.168017	-1.310269	-0.317840
O	-0.171849	-1.349660	-0.768512
H	-0.371026	-0.980680	0.192855
H	-0.359646	-0.582410	-1.418827
H	-2.129865	2.745917	-0.231564
H	2.214012	1.340359	-1.638377
H	0.789365	-2.332224	3.489896
O	-0.672938	0.676245	-2.210471
H	0.140209	1.222527	-2.028957
O	-0.610975	-0.415507	1.491277
H	-1.573117	-0.149963	1.542662
H	-0.691536	0.525452	-3.162402
H	-0.446592	-1.145119	2.137935
O	1.512006	1.980712	-1.483326
H	1.358266	1.944535	-0.514587
O	-2.710208	2.071409	-0.645189
H	-2.118422	1.586636	-1.241568
O	-0.027909	-2.538232	3.022839
H	0.249881	-3.141663	2.324516
O	-3.104523	0.408558	1.431304
H	-3.235725	0.984667	2.191180
H	-3.012504	1.023941	0.661369
O	-0.965004	3.855777	0.523070
H	-0.317798	3.200747	0.848984
H	-0.539494	4.233749	-0.254055
O	0.862325	1.861112	1.169695
H	0.387170	1.024959	1.368195
H	1.549162	1.945202	1.840506

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	1.392654
B1	F3	1.392580
B1	F2	1.386290
B1	O5	1.505228
O5	H6	1.048830
O5	H7	1.023157
H8	O19	0.981246
H9	O17	0.962759
H10	O21	0.963597
O11	H15	0.963980
O11	H12	0.996283
O13	H16	0.988697
O13	H14	0.999435
O17	H18	0.981529
O19	H20	0.969991
O21	H22	0.963821
O23	H25	0.989931
O23	H24	0.962563
O26	H27	0.976811
O26	H28	0.963247
O29	H31	0.963745
O29	H30	0.982001

Solvation input


CPCM Dielectric	-0.08957924Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60216640	Eh
Nuclear Repulsion	1065.18504235	Eh
Electronic Energy	-2075.78720876	Eh
One Electron Energy	-3522.69082977	Eh
Two Electron Energy	1446.90362101	Eh
Potential Energy	-2014.93882355	Eh
Kinetic Energy	1004.33665714	Eh
Virial Ratio	2.00623846

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69270	13.80595	1.11325
y	22.46173	-20.36716	2.09457
z	10.25269	-8.39757	1.85512
μ [Debye]			7.65415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6021664	Eh
Dispersion correction	-0.01309699	Eh
Final Single Point Energy	-1010.51180709	Eh
CPCM Dielectric	-0.08957924	Eh
Nuclear Repulsion	1065.18504235	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF146_orca
B	1.154307	-2.049158	-0.924171
F	1.397908	-2.192279	-2.281076
F	1.040888	-3.289939	-0.303621
F	2.169658	-1.313773	-0.318398
O	-0.170160	-1.351064	-0.769825
H	-0.370306	-0.982105	0.191370
H	-0.357594	-0.583423	-1.420002
H	-2.131990	2.748079	-0.230379
H	2.214786	1.339035	-1.641046
H	0.791499	-2.328284	3.488974
O	-0.672407	0.676360	-2.210020
H	0.140164	1.223264	-2.028879
O	-0.611922	-0.416800	1.489324
H	-1.573730	-0.150563	1.540695
H	-0.692411	0.526240	-3.161986
H	-0.447694	-1.145377	2.137277
O	1.513820	1.980290	-1.484817
H	1.360405	1.943566	-0.515917
O	-2.711910	2.074548	-0.646242
H	-2.118893	1.589613	-1.241329
O	-0.025693	-2.537128	3.023432
H	0.252111	-3.140123	2.324880
O	-3.104766	0.410322	1.429919
H	-3.234875	0.986229	2.190125
H	-3.013155	1.025913	0.660117
O	-0.967549	3.855142	0.528409
H	-0.318851	3.200431	0.851490
H	-0.543128	4.238261	-0.246309
O	0.861020	1.860670	1.168855
H	0.387083	1.023434	1.364828
H	1.546784	1.944384	1.839338

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	1.392368
B1	F3	1.391935
B1	F2	1.386007
B1	O5	1.505115
O5	H6	1.048849
O5	H7	1.023296
H8	O19	0.981271
H9	O17	0.962792
H10	O21	0.963404
O11	H15	0.963937
O11	H12	0.996086
O13	H16	0.988756
O13	H14	0.999298
O17	H18	0.981658
O19	H20	0.970031
O21	H22	0.963718
O23	H25	0.989919
O23	H24	0.962554
O26	H27	0.976646
O26	H28	0.962861
O29	H31	0.962719
O29	H30	0.981828

Solvation input


CPCM Dielectric	-0.08957702Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60218534	Eh
Nuclear Repulsion	1065.02386597	Eh
Electronic Energy	-2075.62605130	Eh
One Electron Energy	-3522.36194456	Eh
Two Electron Energy	1446.73589325	Eh
Potential Energy	-2014.94372572	Eh
Kinetic Energy	1004.34154038	Eh
Virial Ratio	2.00623358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69892	13.81246	1.11354
y	22.49660	-20.39284	2.10376
z	10.23844	-8.38790	1.85054
μ [Debye]			7.66354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60218534	Eh
Dispersion correction	-0.01309143	Eh
Final Single Point Energy	-1010.5118492	Eh
CPCM Dielectric	-0.08957702	Eh
Nuclear Repulsion	1065.02386597	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF146_orca
B	1.154071	-2.047526	-0.918781
F	1.403890	-2.190320	-2.274139
F	1.039903	-3.284807	-0.297257
F	2.165301	-1.309300	-0.311651
O	-0.172817	-1.350977	-0.771660
H	-0.371052	-0.982142	0.190485
H	-0.360718	-0.581943	-1.420900
H	-2.129566	2.749175	-0.229617
H	2.213760	1.336072	-1.644034
H	0.791900	-2.330452	3.487774
O	-0.673406	0.677799	-2.213114
H	0.142591	1.219795	-2.033007
O	-0.609845	-0.417746	1.487923
H	-1.571546	-0.152608	1.540778
H	-0.695688	0.522994	-3.164162
H	-0.444710	-1.146281	2.136550
O	1.512231	1.976641	-1.487370
H	1.358070	1.940472	-0.518424
O	-2.709235	2.075571	-0.645401
H	-2.116798	1.592464	-1.242845
O	-0.023868	-2.535527	3.019528
H	0.251236	-3.136991	2.318892
O	-3.101920	0.410817	1.429301
H	-3.234766	0.987134	2.188624
H	-3.009037	1.025789	0.659109
O	-0.964794	3.854456	0.535484
H	-0.318157	3.198259	0.859902
H	-0.543231	4.232217	-0.241463
O	0.855185	1.862327	1.167814
H	0.381563	1.025373	1.364548
H	1.544844	1.945014	1.832115

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	1.391463
B1	F3	1.389313
B1	F2	1.385567
B1	O5	1.505808
O5	H6	1.049314
O5	H7	1.023832
H8	O19	0.981140
H9	O17	0.962816
H10	O21	0.962698
O11	H15	0.963822
O11	H12	0.996017
O13	H16	0.989318
O13	H14	0.998980
O17	H18	0.981799
O19	H20	0.970213
O21	H22	0.963500
O23	H25	0.989956
O23	H24	0.962476
O26	H27	0.976719
O26	H28	0.961283
O29	H31	0.961126
O29	H30	0.981588

Solvation input


CPCM Dielectric	-0.08933259Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60229030	Eh
Nuclear Repulsion	1065.73218791	Eh
Electronic Energy	-2076.33447821	Eh
One Electron Energy	-3523.77371588	Eh
Two Electron Energy	1447.43923767	Eh
Potential Energy	-2014.96197957	Eh
Kinetic Energy	1004.35968927	Eh
Virial Ratio	2.00621550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.70224	13.81811	1.11587
y	22.45727	-20.38357	2.07370
z	10.17943	-8.34073	1.83870
μ [Debye]			7.59409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6022903	Eh
Dispersion correction	-0.01310763	Eh
Final Single Point Energy	-1010.5118191	Eh
CPCM Dielectric	-0.08933259	Eh
Nuclear Repulsion	1065.73218791	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF146_orca
B	1.155242	-2.051079	-0.919010
F	1.403797	-2.197175	-2.274320
F	1.039931	-3.286846	-0.294753
F	2.167998	-1.313131	-0.313924
O	-0.170933	-1.352867	-0.772728
H	-0.370608	-0.984164	0.189071
H	-0.358670	-0.583719	-1.421723
H	-2.131492	2.751848	-0.228948
H	2.216010	1.334135	-1.646718
H	0.794695	-2.324364	3.487166
O	-0.672868	0.677126	-2.211994
H	0.143139	1.219383	-2.033187
O	-0.611308	-0.418914	1.485630
H	-1.572769	-0.152953	1.538034
H	-0.697247	0.523706	-3.163248
H	-0.446278	-1.146617	2.135102
O	1.515199	1.975466	-1.490032
H	1.361564	1.940085	-0.521123
O	-2.711057	2.079392	-0.646760
H	-2.117732	1.595468	-1.242552
O	-0.021372	-2.533388	3.020841
H	0.254221	-3.136552	2.321798
O	-3.102871	0.413072	1.427342
H	-3.233238	0.988694	2.187691
H	-3.010445	1.028977	0.657875
O	-0.968351	3.853318	0.542285
H	-0.320537	3.196030	0.862384
H	-0.545878	4.239754	-0.230561
O	0.855812	1.859996	1.164148
H	0.380478	1.024132	1.361383
H	1.538956	1.946955	1.835816

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	1.391535
B1	F3	1.389285
B1	F2	1.385637
B1	O5	1.505868
O5	H6	1.049223
O5	H7	1.023733
H8	O19	0.981152
H9	O17	0.962804
H10	O21	0.962868
O11	H15	0.963855
O11	H12	0.995933
O13	H16	0.989242
O13	H14	0.998944
O17	H18	0.981652
O19	H20	0.970147
O21	H22	0.963545
O23	H25	0.989930
O23	H24	0.962531
O26	H27	0.976808
O26	H28	0.961825
O29	H31	0.961970
O29	H30	0.981587

Solvation input


CPCM Dielectric	-0.08940395Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60225133	Eh
Nuclear Repulsion	1065.43697450	Eh
Electronic Energy	-2076.03922583	Eh
One Electron Energy	-3523.18959003	Eh
Two Electron Energy	1447.15036419	Eh
Potential Energy	-2014.95439907	Eh
Kinetic Energy	1004.35214774	Eh
Virial Ratio	2.00622302

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71388	13.82622	1.11234
y	22.50279	-20.41103	2.09177
z	10.18659	-8.33833	1.84826
μ [Debye]			7.63760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60225133	Eh
Dispersion correction	-0.01309874	Eh
Final Single Point Energy	-1010.51182712	Eh
CPCM Dielectric	-0.08940395	Eh
Nuclear Repulsion	1065.4369745	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF146_orca
B	1.155242	-2.051079	-0.919010
F	1.403797	-2.197175	-2.274320
F	1.039931	-3.286846	-0.294753
F	2.167998	-1.313131	-0.313924
O	-0.170933	-1.352867	-0.772728
H	-0.370608	-0.984164	0.189071
H	-0.358670	-0.583719	-1.421723
H	-2.131492	2.751848	-0.228948
H	2.216010	1.334135	-1.646718
H	0.794695	-2.324364	3.487166
O	-0.672868	0.677126	-2.211994
H	0.143139	1.219383	-2.033187
O	-0.611308	-0.418914	1.485630
H	-1.572769	-0.152953	1.538034
H	-0.697247	0.523706	-3.163248
H	-0.446278	-1.146617	2.135102
O	1.515199	1.975466	-1.490032
H	1.361564	1.940085	-0.521123
O	-2.711057	2.079392	-0.646760
H	-2.117732	1.595468	-1.242552
O	-0.021372	-2.533388	3.020841
H	0.254221	-3.136552	2.321798
O	-3.102871	0.413072	1.427342
H	-3.233238	0.988694	2.187691
H	-3.010445	1.028977	0.657875
O	-0.968351	3.853318	0.542285
H	-0.320537	3.196030	0.862384
H	-0.545878	4.239754	-0.230561
O	0.855812	1.859996	1.164148
H	0.380478	1.024132	1.361383
H	1.538956	1.946955	1.835816

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	1.391535
B1	F3	1.389285
B1	F2	1.385637
B1	O5	1.505868
O5	H6	1.049223
O5	H7	1.023733
H8	O19	0.981152
H9	O17	0.962804
H10	O21	0.962868
O11	H15	0.963855
O11	H12	0.995933
O13	H16	0.989242
O13	H14	0.998944
O17	H18	0.981652
O19	H20	0.970147
O21	H22	0.963545
O23	H25	0.989930
O23	H24	0.962531
O26	H27	0.976808
O26	H28	0.961825
O29	H31	0.961970
O29	H30	0.981587

Solvation input


CPCM Dielectric	-0.08940444Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60227709	Eh
Nuclear Repulsion	1065.43697450	Eh
Electronic Energy	-2076.03925160	Eh
One Electron Energy	-3523.19107250	Eh
Two Electron Energy	1447.15182090	Eh
Potential Energy	-2014.95605545	Eh
Kinetic Energy	1004.35377835	Eh
Virial Ratio	2.00622141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71388	13.82629	1.11241
y	22.50279	-20.41121	2.09158
z	10.18659	-8.33844	1.84815
μ [Debye]			7.63718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60227709	Eh
Dispersion correction	-0.01309874	Eh
Final Single Point Energy	-1010.51185289	Eh
CPCM Dielectric	-0.08940444	Eh
Nuclear Repulsion	1065.4369745	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF146_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497954
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 )
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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