/15H2O/15-agua-BF3/water CONF92

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF92_orca
B	-0.837523	1.604360	-0.482599
F	-2.131462	1.460821	-1.046658
F	-0.786159	2.889590	0.092505
F	-0.664383	0.638128	0.507025
O	0.202874	1.412251	-1.472119
H	3.055475	-1.735547	1.331514
H	-2.931945	-0.244442	-1.282719
O	0.795112	-1.007606	3.318900
H	-0.032465	-1.254230	2.891517
O	-1.994991	-2.420068	0.420158
H	-0.977018	-2.437215	0.180837
H	0.685576	-0.044771	3.490414
H	-2.496798	-1.899901	-0.324689
O	2.263891	-1.224187	1.132775
H	1.792012	-1.106078	1.998437
O	-3.190192	-1.170560	-1.403622
H	-2.744010	-1.447288	-2.245970
O	2.689102	1.138960	-0.181121
H	2.565895	0.293649	0.304504
H	1.867753	1.242362	-0.700549
O	0.385851	1.644637	3.598617
H	0.607425	2.034239	4.450161
H	0.914055	2.138129	2.921840
O	0.384916	-2.581171	-0.306498
H	1.056240	-2.147590	0.264897
H	0.435711	-2.081197	-1.158240
O	4.423123	0.442823	-2.201120
H	4.531498	1.237698	-2.732474
H	3.832971	0.714135	-1.465676
O	2.916958	-1.220296	-3.712013
H	3.473646	-0.615187	-3.167969
H	3.246608	-2.101429	-3.511516
O	-2.647283	-1.387753	2.656737
H	-2.482270	-0.422957	2.810869
H	-2.201679	-1.844144	3.384425
O	-1.862535	-1.907941	-3.604005
H	-1.845361	-2.869128	-3.561053
H	-0.964872	-1.630802	-3.312528
O	1.762386	2.989433	1.731290
H	2.169430	2.341498	1.123040
H	1.014414	3.329641	1.227714
O	0.503143	-1.124517	-2.560542
H	1.386761	-1.160017	-3.005735
H	0.403599	-0.214235	-2.216117
O	-2.305025	1.231694	3.135137
H	-2.496969	1.673688	2.301326
H	0.196944	2.083157	-2.162067
H	-1.356305	1.414592	3.297515
H	-2.176825	-1.966782	1.315975

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	1.408971
B1	O5	1.448614
B1	F2	1.418818
B1	F4	1.393893
O5	H47	0.962382
H6	O14	0.963116
H7	O16	0.969022
O8	H12	0.984107
O8	H9	0.963516
O10	H11	1.045867
O10	H49	1.020304
O10	H13	1.037873
O14	H15	0.992970
O16	H17	0.992576
O18	H19	0.982630
O18	H20	0.977298
O21	H23	0.990233
O21	H22	0.962295
O24	H26	0.988948
O24	H25	0.982426
O27	H29	0.981207
O27	H28	0.962241
O30	H31	0.985922
O30	H32	0.961906
O33	H35	0.967670
O33	H34	0.990867
O36	H37	0.962299
O36	H38	0.983648
O39	H41	0.963739
O39	H40	0.977483
O42	H44	0.978341
O42	H43	0.990070
O45	H48	0.979739
O45	H46	0.963038

Solvation input


CPCM Dielectric	-0.11087415Eh
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	-1468.35889902	Eh
Nuclear Repulsion	2109.77870979	Eh
Electronic Energy	-3578.13760882	Eh
One Electron Energy	-6239.69541393	Eh
Two Electron Energy	2661.55780511	Eh
Potential Energy	-2927.50646254	Eh
Kinetic Energy	1459.14756352	Eh
Virial Ratio	2.00631282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69308	-11.02223	2.67086
y	-15.58988	14.69520	-0.89468
z	3.26021	-2.10534	1.15487
μ [Debye]			7.73795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35889902	Eh
Dispersion correction	-0.02309896	Eh
Final Single Point Energy	-1468.21327577	Eh
CPCM Dielectric	-0.11087415	Eh
Nuclear Repulsion	2109.77870979	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF92_orca
B	-0.840033	1.604054	-0.483332
F	-2.133800	1.461673	-1.050790
F	-0.788964	2.890779	0.090800
F	-0.670190	0.637223	0.507799
O	0.203317	1.411600	-1.470915
H	3.057683	-1.737615	1.328204
H	-2.935246	-0.245916	-1.286077
O	0.799180	-1.005298	3.321514
H	-0.033829	-1.262222	2.910691
O	-1.995064	-2.421721	0.419118
H	-0.976008	-2.445211	0.183065
H	0.692995	-0.039959	3.478846
H	-2.490854	-1.896476	-0.326215
O	2.266514	-1.224808	1.132575
H	1.790590	-1.117221	1.997600
O	-3.189579	-1.173295	-1.405043
H	-2.743824	-1.448981	-2.247896
O	2.688716	1.139300	-0.178941
H	2.565439	0.294486	0.307660
H	1.867671	1.241740	-0.698964
O	0.385786	1.646612	3.598305
H	0.607582	2.036224	4.450056
H	0.914592	2.140415	2.922104
O	0.385003	-2.579746	-0.306895
H	1.053310	-2.142171	0.265361
H	0.434127	-2.080576	-1.159186
O	4.422680	0.441713	-2.198836
H	4.531071	1.236898	-2.729552
H	3.832205	0.713152	-1.463574
O	2.915798	-1.218407	-3.710618
H	3.473650	-0.615211	-3.165549
H	3.246144	-2.100241	-3.512861
O	-2.643621	-1.387012	2.656013
H	-2.476894	-0.422608	2.810051
H	-2.206457	-1.841722	3.384471
O	-1.862672	-1.907248	-3.607275
H	-1.844564	-2.868790	-3.567302
H	-0.964569	-1.630569	-3.316350
O	1.763246	2.989830	1.729771
H	2.170296	2.340397	1.122338
H	1.014410	3.328514	1.225679
O	0.501316	-1.124556	-2.562118
H	1.385775	-1.159477	-3.005785
H	0.402264	-0.214363	-2.217360
O	-2.304023	1.232356	3.139358
H	-2.501659	1.678617	2.310028
H	0.199228	2.082561	-2.161805
H	-1.355857	1.419217	3.297680
H	-2.175500	-1.967470	1.314758

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	1.409928
B1	O5	1.449461
B1	F2	1.419899
B1	F4	1.394973
O5	H47	0.963086
H6	O14	0.962907
H7	O16	0.968953
O8	H12	0.983823
O8	H9	0.963685
O10	H11	1.046302
O10	H49	1.020329
O10	H13	1.037888
O14	H15	0.993150
O16	H17	0.992523
O18	H19	0.982694
O18	H20	0.977258
O21	H23	0.990316
O21	H22	0.962534
O24	H26	0.988931
O24	H25	0.982641
O27	H29	0.981300
O27	H28	0.962147
O30	H31	0.985974
O30	H32	0.962220
O33	H35	0.963600
O33	H34	0.990758
O36	H37	0.962543
O36	H38	0.983757
O39	H41	0.964143
O39	H40	0.977971
O42	H44	0.978325
O42	H43	0.990115
O45	H48	0.979286
O45	H46	0.962287

Solvation input


CPCM Dielectric	-0.11092352Eh
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	-1468.35887957	Eh
Nuclear Repulsion	2109.32243270	Eh
Electronic Energy	-3577.68131226	Eh
One Electron Energy	-6238.80336551	Eh
Two Electron Energy	2661.12205324	Eh
Potential Energy	-2927.50355736	Eh
Kinetic Energy	1459.14467779	Eh
Virial Ratio	2.00631480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71535	-11.04920	2.66615
y	-15.60007	14.69064	-0.90943
z	3.27121	-2.11857	1.15264
μ [Debye]			7.73642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35887957	Eh
Dispersion correction	-0.02308588	Eh
Final Single Point Energy	-1468.21337163	Eh
CPCM Dielectric	-0.11092352	Eh
Nuclear Repulsion	2109.3224327	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF92_orca
B	-0.842709	1.603658	-0.484107
F	-2.135900	1.462660	-1.055685
F	-0.791838	2.891355	0.090086
F	-0.676575	0.635791	0.507965
O	0.203973	1.410454	-1.469044
H	3.057931	-1.740681	1.327332
H	-2.936715	-0.248487	-1.288815
O	0.807257	-1.002871	3.324796
H	-0.031138	-1.275550	2.934592
O	-1.993031	-2.424580	0.417850
H	-0.974385	-2.441517	0.177840
H	0.696547	-0.036762	3.472927
H	-2.494432	-1.906166	-0.328797
O	2.267609	-1.226433	1.132560
H	1.789363	-1.120501	1.996559
O	-3.187919	-1.176742	-1.406948
H	-2.742756	-1.451018	-2.250604
O	2.687838	1.139179	-0.175063
H	2.565292	0.293778	0.310850
H	1.867188	1.240673	-0.695930
O	0.387569	1.649127	3.595734
H	0.609720	2.038845	4.447570
H	0.916141	2.143746	2.919987
O	0.385283	-2.579231	-0.307757
H	1.052893	-2.140831	0.264759
H	0.434655	-2.081023	-1.160553
O	4.421702	0.439772	-2.194751
H	4.530552	1.235442	-2.724603
H	3.831212	0.711567	-1.459546
O	2.913892	-1.215640	-3.708855
H	3.472480	-0.613971	-3.162569
H	3.245519	-2.097881	-3.514137
O	-2.638362	-1.384314	2.653697
H	-2.470792	-0.420546	2.809337
H	-2.213984	-1.839353	3.386602
O	-1.863227	-1.905959	-3.613018
H	-1.843781	-2.867802	-3.577257
H	-0.964925	-1.629714	-3.321808
O	1.763976	2.991188	1.725965
H	2.171163	2.340015	1.119667
H	1.013810	3.327147	1.221536
O	0.498487	-1.125198	-2.564258
H	1.383980	-1.158795	-3.006277
H	0.399623	-0.215307	-2.218577
O	-2.303102	1.234766	3.146882
H	-2.507381	1.686828	2.322689
H	0.202141	2.081383	-2.160562
H	-1.355029	1.424848	3.300675
H	-2.172376	-1.966872	1.311805

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	1.410833
B1	O5	1.450163
B1	F2	1.420889
B1	F4	1.395913
O5	H47	0.963507
H6	O14	0.962806
H7	O16	0.968874
O8	H12	0.983649
O8	H9	0.964116
O10	H11	1.046676
O10	H49	1.020204
O10	H13	1.038093
O14	H15	0.993194
O16	H17	0.992549
O18	H19	0.982767
O18	H20	0.977277
O21	H23	0.990288
O21	H22	0.962733
O24	H26	0.988893
O24	H25	0.982686
O27	H29	0.981365
O27	H28	0.962124
O30	H31	0.986131
O30	H32	0.962414
O33	H35	0.961409
O33	H34	0.990531
O36	H37	0.962704
O36	H38	0.983901
O39	H41	0.964399
O39	H40	0.978481
O42	H44	0.978351
O42	H43	0.990256
O45	H48	0.979094
O45	H46	0.961969

Solvation input


CPCM Dielectric	-0.11085496Eh
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	-1468.35882095	Eh
Nuclear Repulsion	2108.86157536	Eh
Electronic Energy	-3577.22039631	Eh
One Electron Energy	-6237.93012841	Eh
Two Electron Energy	2660.70973210	Eh
Potential Energy	-2927.49879613	Eh
Kinetic Energy	1459.13997518	Eh
Virial Ratio	2.00631800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.72697	-11.07761	2.64936
y	-15.60803	14.68190	-0.92613
z	3.28695	-2.13188	1.15507
μ [Debye]			7.71427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35882095	Eh
Dispersion correction	-0.02306926	Eh
Final Single Point Energy	-1468.21341407	Eh
CPCM Dielectric	-0.11085496	Eh
Nuclear Repulsion	2108.86157536	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF92_orca
B	-0.845358	1.602486	-0.484618
F	-2.137313	1.461733	-1.060449
F	-0.795764	2.890591	0.090109
F	-0.682192	0.634029	0.508070
O	0.204681	1.409015	-1.466384
H	3.055954	-1.744250	1.326758
H	-2.939874	-0.253730	-1.294310
O	0.816889	-1.000581	3.329955
H	-0.025716	-1.288995	2.960184
O	-1.991303	-2.427273	0.415223
H	-0.971575	-2.447131	0.176133
H	0.699378	-0.034292	3.470916
H	-2.488863	-1.903879	-0.330595
O	2.266260	-1.228517	1.133362
H	1.787797	-1.121637	1.997248
O	-3.187291	-1.183131	-1.410670
H	-2.742371	-1.456499	-2.254693
O	2.686289	1.138318	-0.169850
H	2.564499	0.292197	0.315229
H	1.866119	1.238826	-0.691808
O	0.390711	1.652165	3.591208
H	0.614097	2.041929	4.442788
H	0.918517	2.147242	2.915198
O	0.385498	-2.578568	-0.310839
H	1.053182	-2.140004	0.261540
H	0.433212	-2.080023	-1.163488
O	4.420354	0.437249	-2.188832
H	4.530197	1.233557	-2.717589
H	3.830063	0.709415	-1.453585
O	2.911652	-1.211777	-3.707009
H	3.470423	-0.611896	-3.158588
H	3.244255	-2.094457	-3.515766
O	-2.632711	-1.379565	2.649694
H	-2.464462	-0.416700	2.808217
H	-2.224372	-1.837018	3.390381
O	-1.864162	-1.904079	-3.621477
H	-1.842949	-2.866118	-3.591159
H	-0.966084	-1.628104	-3.328858
O	1.764493	2.993597	1.720153
H	2.171650	2.340256	1.115429
H	1.012982	3.326311	1.215460
O	0.494900	-1.125428	-2.567733
H	1.381713	-1.157920	-3.007624
H	0.396478	-0.216199	-2.220140
O	-2.301942	1.238743	3.157337
H	-2.514108	1.698275	2.339109
H	0.204796	2.079763	-2.158165
H	-1.353395	1.430857	3.305733
H	-2.167693	-1.970285	1.309736

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	1.411377
B1	O5	1.450475
B1	F2	1.421457
B1	F4	1.396410
O5	H47	0.963568
H6	O14	0.962808
H7	O16	0.968783
O8	H12	0.983562
O8	H9	0.964311
O10	H11	1.047570
O10	H49	1.019855
O10	H13	1.038148
O14	H15	0.993302
O16	H17	0.992501
O18	H19	0.982881
O18	H20	0.977354
O21	H23	0.990288
O21	H22	0.962811
O24	H26	0.988855
O24	H25	0.982730
O27	H29	0.981380
O27	H28	0.962162
O30	H31	0.986330
O30	H32	0.962457
O33	H35	0.961572
O33	H34	0.990225
O36	H37	0.962750
O36	H38	0.984039
O39	H41	0.964460
O39	H40	0.978939
O42	H44	0.978369
O42	H43	0.990453
O45	H48	0.979117
O45	H46	0.962123

Solvation input


CPCM Dielectric	-0.11085733Eh
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	-1468.35876782	Eh
Nuclear Repulsion	2108.44916115	Eh
Electronic Energy	-3576.80792897	Eh
One Electron Energy	-6237.16366012	Eh
Two Electron Energy	2660.35573115	Eh
Potential Energy	-2927.49487852	Eh
Kinetic Energy	1459.13611070	Eh
Virial Ratio	2.00632063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.74331	-11.10323	2.64008
y	-15.60764	14.66270	-0.94494
z	3.31052	-2.14302	1.16749
μ [Debye]			7.72052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35876782	Eh
Dispersion correction	-0.02305131	Eh
Final Single Point Energy	-1468.21344562	Eh
CPCM Dielectric	-0.11085733	Eh
Nuclear Repulsion	2108.44916115	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF92_orca
B	-0.846963	1.600492	-0.484124
F	-2.137130	1.458887	-1.063093
F	-0.799675	2.888481	0.090820
F	-0.685267	0.632547	0.509047
O	0.205309	1.407391	-1.463223
H	3.051937	-1.747311	1.325819
H	-2.940800	-0.260779	-1.298395
O	0.824064	-0.999072	3.337055
H	-0.020208	-1.296005	2.981055
O	-1.988243	-2.430077	0.413453
H	-0.967799	-2.449601	0.172643
H	0.703409	-0.032311	3.471795
H	-2.487583	-1.910649	-0.334088
O	2.262023	-1.230699	1.135485
H	1.785404	-1.124644	2.000975
O	-3.185887	-1.190634	-1.415117
H	-2.741696	-1.461910	-2.260114
O	2.683931	1.136322	-0.164274
H	2.562028	0.290188	0.321076
H	1.864371	1.235957	-0.687572
O	0.394641	1.655206	3.585656
H	0.620529	2.045091	4.436437
H	0.921044	2.149962	2.908075
O	0.386354	-2.578464	-0.314822
H	1.053682	-2.139805	0.258063
H	0.432973	-2.079393	-1.167315
O	4.418817	0.434644	-2.181691
H	4.530393	1.231649	-2.709140
H	3.828728	0.706996	-1.446388
O	2.909389	-1.207132	-3.705463
H	3.467842	-0.609476	-3.154018
H	3.242085	-2.090477	-3.517927
O	-2.626643	-1.373612	2.645841
H	-2.458986	-0.411814	2.809684
H	-2.231896	-1.835289	3.392889
O	-1.865244	-1.901840	-3.631453
H	-1.842549	-2.863954	-3.607144
H	-0.967649	-1.626305	-3.336726
O	1.764286	2.996939	1.713087
H	2.171249	2.341199	1.110309
H	1.011873	3.326822	1.208069
O	0.491347	-1.125454	-2.571411
H	1.379192	-1.156717	-3.009759
H	0.392807	-0.217066	-2.221672
O	-2.300223	1.243909	3.169397
H	-2.520670	1.710979	2.357267
H	0.206412	2.077882	-2.154945
H	-1.350640	1.436303	3.311550
H	-2.162691	-1.968823	1.305501

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	1.411280
B1	O5	1.450241
B1	F2	1.421192
B1	F4	1.396228
O5	H47	0.963348
H6	O14	0.962849
H7	O16	0.968670
O8	H12	0.983534
O8	H9	0.963172
O10	H11	1.048655
O10	H49	1.019283
O10	H13	1.038250
O14	H15	0.993723
O16	H17	0.992429
O18	H19	0.983040
O18	H20	0.977469
O21	H23	0.990454
O21	H22	0.962738
O24	H25	0.982825
O24	H26	0.988934
O27	H29	0.981352
O27	H28	0.962221
O30	H31	0.986486
O30	H32	0.962369
O33	H35	0.962835
O33	H34	0.989954
O36	H37	0.962689
O36	H38	0.984104
O39	H40	0.979263
O39	H41	0.964361
O42	H44	0.978364
O42	H43	0.990654
O45	H48	0.979250
O45	H46	0.962448

Solvation input


CPCM Dielectric	-0.11077329Eh
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	-1468.35877620	Eh
Nuclear Repulsion	2108.29879415	Eh
Electronic Energy	-3576.65757034	Eh
One Electron Energy	-6236.91309472	Eh
Two Electron Energy	2660.25552438	Eh
Potential Energy	-2927.49517296	Eh
Kinetic Energy	1459.13639676	Eh
Virial Ratio	2.00632044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.74954	-11.11665	2.63289
y	-15.59698	14.63634	-0.96064
z	3.31585	-2.14765	1.16820
μ [Debye]			7.71786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.3587762	Eh
Dispersion correction	-0.02303918	Eh
Final Single Point Energy	-1468.21346955	Eh
CPCM Dielectric	-0.11077329	Eh
Nuclear Repulsion	2108.29879415	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF92_orca
B	-0.849079	1.594924	-0.481251
F	-2.135709	1.449534	-1.063876
F	-0.807276	2.882801	0.092636
F	-0.687380	0.629635	0.513256
O	0.205934	1.403648	-1.456733
H	3.041173	-1.752929	1.325859
H	-2.942572	-0.276121	-1.306508
O	0.834371	-0.996361	3.349864
H	-0.014668	-1.303406	3.016591
O	-1.980595	-2.434062	0.410069
H	-0.959069	-2.451848	0.164851
H	0.709253	-0.029277	3.477087
H	-2.483596	-1.921290	-0.339436
O	2.250439	-1.236108	1.139381
H	1.779165	-1.127931	2.008434
O	-3.184060	-1.206630	-1.424103
H	-2.741248	-1.474161	-2.270888
O	2.678250	1.130490	-0.154348
H	2.554789	0.284804	0.331932
H	1.860091	1.229270	-0.680459
O	0.403747	1.660738	3.574823
H	0.635182	2.050845	4.423829
H	0.925579	2.155764	2.893238
O	0.388890	-2.580029	-0.323093
H	1.053892	-2.140213	0.252203
H	0.433534	-2.079019	-1.174960
O	4.416098	0.429668	-2.166812
H	4.532303	1.228071	-2.691267
H	3.825747	0.701894	-1.431705
O	2.905436	-1.197736	-3.703345
H	3.463117	-0.604729	-3.145809
H	3.237207	-2.082768	-3.523014
O	-2.616840	-1.362041	2.639843
H	-2.452372	-0.401504	2.811953
H	-2.235602	-1.828969	3.391606
O	-1.867392	-1.896716	-3.651176
H	-1.842180	-2.858953	-3.639635
H	-0.970812	-1.622376	-3.352374
O	1.763199	3.004220	1.699214
H	2.169267	2.343843	1.100225
H	1.009507	3.330066	1.193808
O	0.485391	-1.125130	-2.577751
H	1.374548	-1.153725	-3.014269
H	0.385780	-0.218488	-2.223958
O	-2.295114	1.253829	3.192450
H	-2.530420	1.734927	2.392225
H	0.207582	2.073942	-2.148145
H	-1.343327	1.445128	3.322952
H	-2.152180	-1.966912	1.298258

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	1.410575
B1	F4	1.395340
B1	O5	1.449553
B1	F2	1.419862
O5	H47	0.962989
H6	O14	0.962880
H7	O16	0.968500
O8	H12	0.983408
O8	H9	0.962401
O10	H11	1.050697
O10	H49	1.018111
O10	H13	1.038125
O14	H15	0.994512
O16	H17	0.992321
O18	H19	0.983309
O18	H20	0.977719
O21	H23	0.990917
O21	H22	0.962578
O24	H25	0.983174
O24	H26	0.989283
O27	H29	0.981327
O27	H28	0.962291
O30	H31	0.986667
O30	H32	0.962223
O33	H34	0.989597
O33	H35	0.963593
O36	H38	0.984074
O36	H37	0.962636
O39	H40	0.979682
O39	H41	0.964190
O42	H43	0.990942
O42	H44	0.978311
O45	H48	0.979553
O45	H46	0.962904

Solvation input


CPCM Dielectric	-0.11071443Eh
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	-1468.35884697	Eh
Nuclear Repulsion	2108.42625116	Eh
Electronic Energy	-3576.78509813	Eh
One Electron Energy	-6237.24012616	Eh
Two Electron Energy	2660.45502802	Eh
Potential Energy	-2927.50276144	Eh
Kinetic Energy	1459.14391447	Eh
Virial Ratio	2.00631530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.75333	-11.12883	2.62450
y	-15.54726	14.57541	-0.97185
z	3.30122	-2.13839	1.16283
μ [Debye]			7.70323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35884697	Eh
Dispersion correction	-0.02302869	Eh
Final Single Point Energy	-1468.21348795	Eh
CPCM Dielectric	-0.11071443	Eh
Nuclear Repulsion	2108.42625116	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF92_orca
B	-0.849079	1.594924	-0.481251
F	-2.135709	1.449534	-1.063876
F	-0.807276	2.882801	0.092636
F	-0.687380	0.629635	0.513256
O	0.205934	1.403648	-1.456733
H	3.041173	-1.752929	1.325859
H	-2.942572	-0.276121	-1.306508
O	0.834371	-0.996361	3.349864
H	-0.014668	-1.303406	3.016591
O	-1.980595	-2.434062	0.410069
H	-0.959069	-2.451848	0.164851
H	0.709253	-0.029277	3.477087
H	-2.483596	-1.921290	-0.339436
O	2.250439	-1.236108	1.139381
H	1.779165	-1.127931	2.008434
O	-3.184060	-1.206630	-1.424103
H	-2.741248	-1.474161	-2.270888
O	2.678250	1.130490	-0.154348
H	2.554789	0.284804	0.331932
H	1.860091	1.229270	-0.680459
O	0.403747	1.660738	3.574823
H	0.635182	2.050845	4.423829
H	0.925579	2.155764	2.893238
O	0.388890	-2.580029	-0.323093
H	1.053892	-2.140213	0.252203
H	0.433534	-2.079019	-1.174960
O	4.416098	0.429668	-2.166812
H	4.532303	1.228071	-2.691267
H	3.825747	0.701894	-1.431705
O	2.905436	-1.197736	-3.703345
H	3.463117	-0.604729	-3.145809
H	3.237207	-2.082768	-3.523014
O	-2.616840	-1.362041	2.639843
H	-2.452372	-0.401504	2.811953
H	-2.235602	-1.828969	3.391606
O	-1.867392	-1.896716	-3.651176
H	-1.842180	-2.858953	-3.639635
H	-0.970812	-1.622376	-3.352374
O	1.763199	3.004220	1.699214
H	2.169267	2.343843	1.100225
H	1.009507	3.330066	1.193808
O	0.485391	-1.125130	-2.577751
H	1.374548	-1.153725	-3.014269
H	0.385780	-0.218488	-2.223958
O	-2.295114	1.253829	3.192450
H	-2.530420	1.734927	2.392225
H	0.207582	2.073942	-2.148145
H	-1.343327	1.445128	3.322952
H	-2.152180	-1.966912	1.298258

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	1.410575
B1	F4	1.395340
B1	O5	1.449553
B1	F2	1.419862
O5	H47	0.962989
H6	O14	0.962880
H7	O16	0.968500
O8	H12	0.983408
O8	H9	0.962401
O10	H11	1.050697
O10	H49	1.018111
O10	H13	1.038125
O14	H15	0.994512
O16	H17	0.992321
O18	H19	0.983309
O18	H20	0.977719
O21	H23	0.990917
O21	H22	0.962578
O24	H25	0.983174
O24	H26	0.989283
O27	H29	0.981327
O27	H28	0.962291
O30	H31	0.986667
O30	H32	0.962223
O33	H34	0.989597
O33	H35	0.963593
O36	H38	0.984074
O36	H37	0.962636
O39	H40	0.979682
O39	H41	0.964190
O42	H43	0.990942
O42	H44	0.978311
O45	H48	0.979553
O45	H46	0.962904

Solvation input


CPCM Dielectric	-0.11071486Eh
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	-1468.35881413	Eh
Nuclear Repulsion	2108.42625116	Eh
Electronic Energy	-3576.78506529	Eh
One Electron Energy	-6237.23805607	Eh
Two Electron Energy	2660.45299079	Eh
Potential Energy	-2927.50070546	Eh
Kinetic Energy	1459.14189134	Eh
Virial Ratio	2.00631667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.75333	-11.12873	2.62461
y	-15.54726	14.57531	-0.97195
z	3.30122	-2.13865	1.16257
μ [Debye]			7.70329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35881413	Eh
Dispersion correction	-0.02302869	Eh
Final Single Point Energy	-1468.21345511	Eh
CPCM Dielectric	-0.11071486	Eh
Nuclear Repulsion	2108.42625116	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF92_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496699
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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