/9H2O/9Agua-BF3/water CONF149

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF149_orca
B	-0.776432	-1.830347	-0.686584
F	-2.030166	-1.593543	-1.230570
F	-0.730813	-1.287540	0.618892
F	-0.507769	-3.190273	-0.619080
O	0.244108	-1.190167	-1.556399
H	1.215051	-1.388611	-1.294016
H	0.146820	-0.121908	-1.758715
H	0.777706	0.944365	2.678561
H	-2.477461	1.672627	-0.582184
H	2.399049	0.221609	1.612161
O	0.065033	1.190079	-2.045277
H	-0.875059	1.471057	-1.895993
O	2.654333	-1.642214	-0.886703
H	2.651385	-2.459939	-0.377139
H	0.604897	1.682545	-1.379913
H	2.852956	-0.930094	-0.232183
O	-2.478938	1.861974	-1.542551
H	-2.978196	1.134190	-1.927383
O	1.210905	0.065008	2.777682
H	0.605175	-0.544284	2.342366
O	2.995337	0.383668	0.833753
H	3.870261	0.559074	1.195814
O	1.534799	2.441615	-0.161635
H	2.161569	1.753862	0.157821
H	2.081462	3.166834	-0.481355
O	-2.218018	1.235226	1.131814
H	-1.816319	0.359373	1.055561
H	-3.022382	1.098996	1.643919
O	0.044788	2.487998	2.265445
H	-0.809477	2.148350	1.945159
H	0.554550	2.637089	1.449648

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	1.485904
B1	F4	1.387853
B1	F2	1.387028
B1	F3	1.414563
O5	H6	1.025161
O5	H7	1.091592
H8	O19	0.985269
H9	O17	0.978856
H10	O21	0.993852
O11	H12	0.992475
O11	H15	0.988274
O13	H16	0.987402
O13	H14	0.963503
O17	H18	0.962821
O19	H20	0.963144
O21	H22	0.962989
O23	H24	0.983818
O23	H25	0.962810
O26	H27	0.966589
O26	H28	0.963230
O29	H30	0.973505
O29	H31	0.973453

Solvation input


CPCM Dielectric	-0.08590201Eh
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	-1010.61207857	Eh
Nuclear Repulsion	1089.32839264	Eh
Electronic Energy	-2099.94047121	Eh
One Electron Energy	-3570.79478556	Eh
Two Electron Energy	1470.85431435	Eh
Potential Energy	-2014.92925338	Eh
Kinetic Energy	1004.31717482	Eh
Virial Ratio	2.00626784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98891	-9.28645	1.70245
y	20.40740	-18.60635	1.80105
z	6.36218	-4.98542	1.37676
μ [Debye]			7.20616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61207857	Eh
Dispersion correction	-0.01334474	Eh
Final Single Point Energy	-1010.51664397	Eh
CPCM Dielectric	-0.08590201	Eh
Nuclear Repulsion	1089.32839264	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF149_orca
B	-0.776449	-1.830153	-0.686207
F	-2.030656	-1.595456	-1.229975
F	-0.730434	-1.284920	0.618230
F	-0.506253	-3.189629	-0.616312
O	0.243605	-1.190401	-1.557044
H	1.214701	-1.388448	-1.294692
H	0.146401	-0.122271	-1.759330
H	0.776147	0.944504	2.677764
H	-2.476963	1.674624	-0.582719
H	2.399429	0.221025	1.612725
O	0.064745	1.189972	-2.045962
H	-0.874676	1.472224	-1.895313
O	2.654035	-1.640738	-0.887614
H	2.653824	-2.461656	-0.382831
H	0.606191	1.681631	-1.381255
H	2.850741	-0.931958	-0.228972
O	-2.479250	1.862090	-1.543514
H	-2.978496	1.133434	-1.926676
O	1.211421	0.066315	2.778098
H	0.605364	-0.545526	2.346518
O	2.994897	0.383361	0.833816
H	3.870124	0.559557	1.194893
O	1.534394	2.441473	-0.161784
H	2.160647	1.753689	0.158590
H	2.081681	3.166878	-0.480073
O	-2.218494	1.235828	1.131351
H	-1.814612	0.360960	1.055114
H	-3.023062	1.097381	1.642617
O	0.044337	2.489149	2.265773
H	-0.809194	2.147571	1.945563
H	0.555009	2.636112	1.450144

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	1.485984
B1	F4	1.387828
B1	F2	1.387012
B1	F3	1.414550
O5	H6	1.025221
O5	H7	1.091453
H8	O19	0.985265
H9	O17	0.978916
H10	O21	0.993798
O11	H12	0.992408
O11	H15	0.988295
O13	H16	0.987356
O13	H14	0.963697
O17	H18	0.962808
O19	H20	0.963284
O21	H22	0.963039
O23	H24	0.983808
O23	H25	0.962831
O26	H27	0.966606
O26	H28	0.963271
O29	H30	0.973512
O29	H31	0.973465

Solvation input


CPCM Dielectric	-0.08592886Eh
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	-1010.61205236	Eh
Nuclear Repulsion	1089.31811510	Eh
Electronic Energy	-2099.93016746	Eh
One Electron Energy	-3570.77535940	Eh
Two Electron Energy	1470.84519194	Eh
Potential Energy	-2014.92846895	Eh
Kinetic Energy	1004.31641659	Eh
Virial Ratio	2.00626858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98963	-9.28257	1.70706
y	20.39606	-18.60793	1.78813
z	6.35888	-4.97882	1.38005
μ [Debye]			7.19648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61205236	Eh
Dispersion correction	-0.01334386	Eh
Final Single Point Energy	-1010.51662191	Eh
CPCM Dielectric	-0.08592886	Eh
Nuclear Repulsion	1089.3181151	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF149_orca
B	-0.776296	-1.829989	-0.685888
F	-2.030450	-1.594768	-1.229572
F	-0.730179	-1.285291	0.618788
F	-0.506609	-3.189589	-0.616502
O	0.243762	-1.190356	-1.556817
H	1.214854	-1.388838	-1.294810
H	0.146997	-0.122173	-1.758744
H	0.778034	0.944687	2.678864
H	-2.477155	1.673214	-0.582853
H	2.398978	0.220435	1.612489
O	0.064997	1.190077	-2.045836
H	-0.875007	1.471320	-1.896826
O	2.654035	-1.641805	-0.887804
H	2.652961	-2.460573	-0.379732
H	0.604712	1.682302	-1.380187
H	2.852619	-0.930420	-0.232423
O	-2.479054	1.862303	-1.543289
H	-2.978655	1.134554	-1.927756
O	1.211268	0.065381	2.778422
H	0.604574	-0.544490	2.345107
O	2.994673	0.382884	0.833735
H	3.869745	0.559320	1.195036
O	1.534302	2.441509	-0.161203
H	2.160611	1.753309	0.158164
H	2.081549	3.166693	-0.480061
O	-2.218089	1.235649	1.131291
H	-1.815069	0.360417	1.054763
H	-3.022713	1.097859	1.642652
O	0.044606	2.488141	2.265988
H	-0.809456	2.148039	1.945663
H	0.554615	2.636819	1.450260

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	1.485990
B1	F4	1.387825
B1	F2	1.387020
B1	F3	1.414568
O5	H6	1.025213
O5	H7	1.091400
H8	O19	0.985283
H9	O17	0.978875
H10	O21	0.993831
O11	H12	0.992426
O11	H15	0.988264
O13	H16	0.987435
O13	H14	0.963597
O17	H18	0.962826
O19	H20	0.963214
O21	H22	0.963026
O23	H24	0.983808
O23	H25	0.962830
O26	H27	0.966599
O26	H28	0.963274
O29	H30	0.973499
O29	H31	0.973461

Solvation input


CPCM Dielectric	-0.08588578Eh
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	-1010.61211869	Eh
Nuclear Repulsion	1089.34109658	Eh
Electronic Energy	-2099.95321528	Eh
One Electron Energy	-3570.82256501	Eh
Two Electron Energy	1470.86934973	Eh
Potential Energy	-2014.92920749	Eh
Kinetic Energy	1004.31708879	Eh
Virial Ratio	2.00626797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98752	-9.28251	1.70501
y	20.40052	-18.60473	1.79579
z	6.35343	-4.97817	1.37526
μ [Debye]			7.19973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61211869	Eh
Dispersion correction	-0.01334445	Eh
Final Single Point Energy	-1010.51667904	Eh
CPCM Dielectric	-0.08588578	Eh
Nuclear Repulsion	1089.34109658	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF149_orca
B	-0.776206	-1.829846	-0.685269
F	-2.030309	-1.595085	-1.229227
F	-0.730413	-1.284708	0.619273
F	-0.506354	-3.189365	-0.615385
O	0.243594	-1.190424	-1.556707
H	1.214808	-1.388661	-1.294848
H	0.146514	-0.122488	-1.759187
H	0.777263	0.944486	2.679341
H	-2.477291	1.673780	-0.583178
H	2.398765	0.221425	1.613077
O	0.064995	1.190095	-2.046106
H	-0.874883	1.471564	-1.896764
O	2.654251	-1.641109	-0.888742
H	2.653889	-2.461137	-0.382785
H	0.605060	1.682229	-1.380714
H	2.851767	-0.931059	-0.231578
O	-2.479206	1.862390	-1.543691
H	-2.978325	1.134120	-1.927793
O	1.211529	0.065760	2.779358
H	0.605678	-0.545064	2.346294
O	2.994307	0.382486	0.833898
H	3.869628	0.558724	1.194637
O	1.534137	2.441206	-0.161049
H	2.160493	1.753148	0.158520
H	2.081342	3.166600	-0.479490
O	-2.217843	1.235801	1.130825
H	-1.814838	0.360579	1.054021
H	-3.022478	1.097840	1.642105
O	0.044531	2.488165	2.266044
H	-0.809725	2.148496	1.945803
H	0.554475	2.636675	1.450242

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	1.486020
B1	F4	1.387803
B1	F2	1.387003
B1	F3	1.414603
O5	H6	1.025244
O5	H7	1.091288
H8	O19	0.985266
H9	O17	0.978858
H10	O21	0.993846
O11	H12	0.992421
O11	H15	0.988237
O13	H16	0.987445
O13	H14	0.963555
O17	H18	0.962825
O19	H20	0.963175
O21	H22	0.963005
O23	H24	0.983804
O23	H25	0.962826
O26	H27	0.966605
O26	H28	0.963264
O29	H30	0.973490
O29	H31	0.973463

Solvation input


CPCM Dielectric	-0.08587599Eh
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	-1010.61207711	Eh
Nuclear Repulsion	1089.33851504	Eh
Electronic Energy	-2099.95059216	Eh
One Electron Energy	-3570.81689493	Eh
Two Electron Energy	1470.86630277	Eh
Potential Energy	-2014.92881286	Eh
Kinetic Energy	1004.31673575	Eh
Virial Ratio	2.00626828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98721	-9.28153	1.70568
y	20.39772	-18.60487	1.79285
z	6.34753	-4.97331	1.37421
μ [Debye]			7.19473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61207711	Eh
Dispersion correction	-0.01334399	Eh
Final Single Point Energy	-1010.51663673	Eh
CPCM Dielectric	-0.08587599	Eh
Nuclear Repulsion	1089.33851504	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF149_orca
B	-0.776055	-1.829447	-0.684308
F	-2.030470	-1.595764	-1.228010
F	-0.729856	-1.282816	0.619615
F	-0.505550	-3.188733	-0.612899
O	0.243248	-1.190553	-1.556764
H	1.214694	-1.388801	-1.295491
H	0.146337	-0.122884	-1.759274
H	0.778046	0.945433	2.680012
H	-2.476943	1.674414	-0.584090
H	2.398140	0.218722	1.612830
O	0.065030	1.190159	-2.046687
H	-0.874739	1.471860	-1.897369
O	2.654373	-1.640701	-0.890619
H	2.655328	-2.461133	-0.385313
H	0.605131	1.682175	-1.381284
H	2.852204	-0.930801	-0.233356
O	-2.479279	1.862610	-1.544689
H	-2.978916	1.134387	-1.928186
O	1.212173	0.066676	2.780594
H	0.604911	-0.544789	2.350376
O	2.993350	0.381528	0.833774
H	3.868485	0.558695	1.194510
O	1.533586	2.440964	-0.160576
H	2.159416	1.752452	0.159052
H	2.081392	3.166249	-0.478229
O	-2.217957	1.236138	1.129865
H	-1.813131	0.361702	1.053224
H	-3.022773	1.096442	1.640378
O	0.044036	2.488786	2.266603
H	-0.809566	2.147512	1.946336
H	0.554515	2.636141	1.450902

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	1.486050
B1	F4	1.387779
B1	F2	1.387003
B1	F3	1.414622
O5	H6	1.025316
O5	H7	1.091017
H8	O19	0.985290
H9	O17	0.978863
H10	O21	0.993835
O11	H12	0.992380
O11	H15	0.988205
O13	H16	0.987466
O13	H14	0.963558
O17	H18	0.962817
O19	H20	0.963195
O21	H22	0.963006
O23	H24	0.983806
O23	H25	0.962826
O26	H27	0.966642
O26	H28	0.963259
O29	H30	0.973486
O29	H31	0.973484

Solvation input


CPCM Dielectric	-0.08587527Eh
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	-1010.61210242	Eh
Nuclear Repulsion	1089.34067257	Eh
Electronic Energy	-2099.95277499	Eh
One Electron Energy	-3570.82050085	Eh
Two Electron Energy	1470.86772585	Eh
Potential Energy	-2014.92892193	Eh
Kinetic Energy	1004.31681951	Eh
Virial Ratio	2.00626822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98649	-9.27781	1.70868
y	20.38919	-18.60403	1.78516
z	6.33774	-4.96382	1.37392
μ [Debye]			7.18661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61210242	Eh
Dispersion correction	-0.01334368	Eh
Final Single Point Energy	-1010.51666039	Eh
CPCM Dielectric	-0.08587527	Eh
Nuclear Repulsion	1089.34067257	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF149_orca
B	-0.776023	-1.829378	-0.684015
F	-2.030514	-1.595580	-1.227499
F	-0.729504	-1.282753	0.619892
F	-0.505473	-3.188643	-0.612656
O	0.243295	-1.190480	-1.556502
H	1.214823	-1.388907	-1.295617
H	0.146638	-0.122836	-1.758751
H	0.778027	0.945160	2.680916
H	-2.476988	1.673944	-0.584424
H	2.398339	0.220213	1.613755
O	0.064993	1.190177	-2.046776
H	-0.874873	1.471719	-1.897842
O	2.654499	-1.640595	-0.891033
H	2.655562	-2.461367	-0.386223
H	0.604681	1.682243	-1.381094
H	2.851723	-0.931154	-0.233134
O	-2.479380	1.862696	-1.544929
H	-2.979005	1.134673	-1.928835
O	1.212023	0.066297	2.781081
H	0.605167	-0.544646	2.349554
O	2.993016	0.381158	0.833902
H	3.868516	0.558474	1.193708
O	1.533393	2.440894	-0.160289
H	2.159189	1.752148	0.158918
H	2.081231	3.166062	-0.478156
O	-2.217589	1.236119	1.129599
H	-1.813398	0.361409	1.052768
H	-3.022458	1.096913	1.640177
O	0.044293	2.488260	2.266871
H	-0.809614	2.147954	1.946376
H	0.554571	2.636446	1.451191

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	1.486080
B1	F4	1.387765
B1	F2	1.387005
B1	F3	1.414615
O5	H6	1.025330
O5	H7	1.090922
H8	O19	0.985285
H9	O17	0.978878
H10	O21	0.993838
O11	H12	0.992369
O11	H15	0.988193
O13	H16	0.987439
O13	H14	0.963588
O17	H18	0.962822
O19	H20	0.963193
O21	H22	0.963017
O23	H24	0.983811
O23	H25	0.962826
O26	H27	0.966639
O26	H28	0.963266
O29	H30	0.973490
O29	H31	0.973487

Solvation input


CPCM Dielectric	-0.08585989Eh
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	-1010.61209578	Eh
Nuclear Repulsion	1089.35732885	Eh
Electronic Energy	-2099.96942463	Eh
One Electron Energy	-3570.85459331	Eh
Two Electron Energy	1470.88516868	Eh
Potential Energy	-2014.92874141	Eh
Kinetic Energy	1004.31664563	Eh
Virial Ratio	2.00626839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98533	-9.27714	1.70819
y	20.39000	-18.60320	1.78680
z	6.33331	-4.96205	1.37126
μ [Debye]			7.18522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61209578	Eh
Dispersion correction	-0.01334396	Eh
Final Single Point Energy	-1010.51664741	Eh
CPCM Dielectric	-0.08585989	Eh
Nuclear Repulsion	1089.35732885	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF149_orca
B	-0.775883	-1.829112	-0.683065
F	-2.030437	-1.596104	-1.226724
F	-0.729512	-1.281565	0.620485
F	-0.504940	-3.188217	-0.610755
O	0.243119	-1.190574	-1.556251
H	1.214893	-1.388810	-1.295940
H	0.146260	-0.123292	-1.759101
H	0.777883	0.945076	2.681670
H	-2.477186	1.674373	-0.585113
H	2.397768	0.219839	1.613693
O	0.065022	1.190237	-2.047118
H	-0.874864	1.471849	-1.898530
O	2.654690	-1.640273	-0.892511
H	2.656447	-2.461348	-0.388206
H	0.604423	1.682154	-1.381141
H	2.851789	-0.931138	-0.234243
O	-2.479546	1.862938	-1.545665
H	-2.978860	1.134657	-1.929494
O	1.212488	0.066587	2.782278
H	0.605699	-0.545033	2.351622
O	2.992440	0.380517	0.833758
H	3.867936	0.557845	1.193546
O	1.532988	2.440581	-0.159833
H	2.158747	1.751807	0.159374
H	2.080862	3.165931	-0.477227
O	-2.217138	1.236382	1.128883
H	-1.812823	0.361763	1.051566
H	-3.022123	1.096706	1.639158
O	0.044458	2.488027	2.267333
H	-0.809799	2.148414	1.947032
H	0.554360	2.636409	1.451450

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	1.486119
B1	F4	1.387734
B1	F2	1.386998
B1	F3	1.414638
O5	H6	1.025380
O5	H7	1.090697
H8	O19	0.985265
H9	O17	0.978888
H10	O21	0.993857
O11	H12	0.992355
O11	H15	0.988160
O13	H16	0.987440
O13	H14	0.963582
O17	H18	0.962825
O19	H20	0.963191
O21	H22	0.963009
O23	H24	0.983807
O23	H25	0.962828
O26	H27	0.966647
O26	H28	0.963271
O29	H30	0.973491
O29	H31	0.973490

Solvation input


CPCM Dielectric	-0.08582652Eh
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	-1010.61211332	Eh
Nuclear Repulsion	1089.36354855	Eh
Electronic Energy	-2099.97566187	Eh
One Electron Energy	-3570.86776020	Eh
Two Electron Energy	1470.89209833	Eh
Potential Energy	-2014.92892819	Eh
Kinetic Energy	1004.31681487	Eh
Virial Ratio	2.00626824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98329	-9.27538	1.70791
y	20.38640	-18.60230	1.78411
z	6.32350	-4.95447	1.36903
μ [Debye]			7.17770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61211332	Eh
Dispersion correction	-0.01334365	Eh
Final Single Point Energy	-1010.51666094	Eh
CPCM Dielectric	-0.08582652	Eh
Nuclear Repulsion	1089.36354855	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF149_orca
B	-0.775883	-1.829112	-0.683065
F	-2.030437	-1.596104	-1.226724
F	-0.729512	-1.281565	0.620485
F	-0.504940	-3.188217	-0.610755
O	0.243119	-1.190574	-1.556251
H	1.214893	-1.388810	-1.295940
H	0.146260	-0.123292	-1.759101
H	0.777883	0.945076	2.681670
H	-2.477186	1.674373	-0.585113
H	2.397768	0.219839	1.613693
O	0.065022	1.190237	-2.047118
H	-0.874864	1.471849	-1.898530
O	2.654690	-1.640273	-0.892511
H	2.656447	-2.461348	-0.388206
H	0.604423	1.682154	-1.381141
H	2.851789	-0.931138	-0.234243
O	-2.479546	1.862938	-1.545665
H	-2.978860	1.134657	-1.929494
O	1.212488	0.066587	2.782278
H	0.605699	-0.545033	2.351622
O	2.992440	0.380517	0.833758
H	3.867936	0.557845	1.193546
O	1.532988	2.440581	-0.159833
H	2.158747	1.751807	0.159374
H	2.080862	3.165931	-0.477227
O	-2.217138	1.236382	1.128883
H	-1.812823	0.361763	1.051566
H	-3.022123	1.096706	1.639158
O	0.044458	2.488027	2.267333
H	-0.809799	2.148414	1.947032
H	0.554360	2.636409	1.451450

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	1.486119
B1	F4	1.387734
B1	F2	1.386998
B1	F3	1.414638
O5	H6	1.025380
O5	H7	1.090697
H8	O19	0.985265
H9	O17	0.978888
H10	O21	0.993857
O11	H12	0.992355
O11	H15	0.988160
O13	H16	0.987440
O13	H14	0.963582
O17	H18	0.962825
O19	H20	0.963191
O21	H22	0.963009
O23	H24	0.983807
O23	H25	0.962828
O26	H27	0.966647
O26	H28	0.963271
O29	H30	0.973491
O29	H31	0.973490

Solvation input


CPCM Dielectric	-0.08582610Eh
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	-1010.61210451	Eh
Nuclear Repulsion	1089.36354855	Eh
Electronic Energy	-2099.97565306	Eh
One Electron Energy	-3570.86748804	Eh
Two Electron Energy	1470.89183498	Eh
Potential Energy	-2014.92884888	Eh
Kinetic Energy	1004.31674436	Eh
Virial Ratio	2.00626830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98329	-9.27514	1.70815
y	20.38640	-18.60271	1.78370
z	6.32350	-4.95442	1.36907
μ [Debye]			7.17747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61210451	Eh
Dispersion correction	-0.01334365	Eh
Final Single Point Energy	-1010.51665213	Eh
CPCM Dielectric	-0.0858261	Eh
Nuclear Repulsion	1089.36354855	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF149_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497956
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