/7H2O/7H2O-BF3/water CONF28

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.410305	1.996293	1.124502
H	1.041196	1.250062	1.452143
H	0.747726	2.355296	0.211551
H	2.253058	-0.295249	1.073842
O	1.293538	0.534620	-2.413152
H	0.363580	0.254213	-2.340650
O	-1.914276	1.034862	0.769427
H	-0.520156	1.592997	0.975899
H	1.768619	-0.023534	-1.756873
H	-2.360968	1.057388	1.626671
O	1.965906	0.144342	1.910933
H	1.409615	-0.510752	2.357020
O	0.545943	-2.900419	-0.303102
H	0.196304	-2.984727	-1.210233
H	-0.148678	-2.387529	0.163295
O	1.219244	2.853388	-1.098324
H	1.267040	2.030172	-1.650899
H	0.507268	3.376401	-1.484911
O	2.473711	-1.025238	-0.451605
H	3.332067	-1.437477	-0.636553
H	1.820345	-1.763582	-0.410016
B	-2.076246	-0.258709	0.125766
F	-1.381616	-1.281859	0.831866
F	-3.417970	-0.630800	0.053374
F	-1.527072	-0.165110	-1.163038

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	1.024933
O1	H2	1.030647
O1	H3	1.037408
H4	O11	0.988139
O5	H9	0.983839
O5	H6	0.974016
O7	H10	0.966907
O7	B22	1.453912
O11	H12	0.968298
O13	H14	0.975829
O13	H15	0.981367
O16	H17	0.992627
O16	H18	0.964314
O19	H21	0.986797
O19	H20	0.970011
B22	F23	1.424052
B22	F25	1.404054
B22	F24	1.394244

Solvation input


CPCM Dielectric	-0.07345059Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02669953	Eh
Nuclear Repulsion	801.31203669	Eh
Electronic Energy	-1659.33873622	Eh
One Electron Energy	-2785.80898112	Eh
Two Electron Energy	1126.47024490	Eh
Potential Energy	-1710.63984446	Eh
Kinetic Energy	852.61314493	Eh
Virial Ratio	2.00634937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22466	-18.09421	2.13045
y	4.39457	-4.49576	-0.10119
z	-0.72593	1.05555	0.32962
μ [Debye]			5.48564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02669953	Eh
Dispersion correction	-0.00979645	Eh
Final Single Point Energy	-857.95030998	Eh
CPCM Dielectric	-0.07345059	Eh
Nuclear Repulsion	801.31203669	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.410652	2.000148	1.128783
H	1.040258	1.251296	1.449436
H	0.743924	2.358641	0.213942
H	2.238375	-0.301953	1.069869
O	1.289656	0.530651	-2.412123
H	0.369141	0.255818	-2.322289
O	-1.912623	1.036079	0.774644
H	-0.520408	1.596415	0.987718
H	1.769229	-0.030192	-1.766607
H	-2.362974	1.063942	1.627031
O	1.960971	0.148035	1.904068
H	1.403126	-0.496818	2.355305
O	0.547218	-2.904767	-0.306773
H	0.213004	-2.990796	-1.207801
H	-0.143323	-2.388774	0.143975
O	1.218892	2.846107	-1.097240
H	1.261231	2.021893	-1.649641
H	0.509000	3.372366	-1.482562
O	2.464816	-1.025760	-0.457397
H	3.321522	-1.432618	-0.631044
H	1.813029	-1.768024	-0.424097
B	-2.066704	-0.256523	0.128102
F	-1.378549	-1.275261	0.847779
F	-3.408108	-0.629125	0.041015
F	-1.512849	-0.165745	-1.157184

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	1.024584
O1	H2	1.029564
O1	H3	1.037556
H4	O11	0.987588
O5	H9	0.980421
O5	H6	0.964858
O7	H10	0.964446
O7	B22	1.453471
O11	H12	0.964697
O13	H14	0.964858
O13	H15	0.972764
O16	H17	0.993110
O16	H18	0.964037
O19	H21	0.988378
O19	H20	0.964174
B22	F23	1.424542
B22	F25	1.402482
B22	F24	1.394913

Solvation input


CPCM Dielectric	-0.07355432Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02730489	Eh
Nuclear Repulsion	802.32281453	Eh
Electronic Energy	-1660.35011942	Eh
One Electron Energy	-2787.76421146	Eh
Two Electron Energy	1127.41409204	Eh
Potential Energy	-1710.73074538	Eh
Kinetic Energy	852.70344048	Eh
Virial Ratio	2.00624351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15352	-18.02103	2.13249
y	4.38097	-4.48718	-0.10621
z	-0.74917	1.07181	0.32264
μ [Debye]			5.48868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02730489	Eh
Dispersion correction	-0.00982155	Eh
Final Single Point Energy	-857.95098628	Eh
CPCM Dielectric	-0.07355432	Eh
Nuclear Repulsion	802.32281453	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.410066	2.008088	1.133331
H	1.036008	1.254942	1.452057
H	0.746208	2.360585	0.216895
H	2.225023	-0.299430	1.061649
O	1.282567	0.526972	-2.411451
H	0.365696	0.253959	-2.305160
O	-1.912390	1.040181	0.781343
H	-0.521453	1.605758	0.993068
H	1.769604	-0.032748	-1.772174
H	-2.365966	1.071531	1.630887
O	1.953752	0.151414	1.897450
H	1.395116	-0.490283	2.350113
O	0.553408	-2.913543	-0.316114
H	0.228392	-3.002733	-1.216599
H	-0.135579	-2.397104	0.128698
O	1.217151	2.840829	-1.096412
H	1.262742	2.014321	-1.646179
H	0.506330	3.364134	-1.483749
O	2.455000	-1.028551	-0.462722
H	3.314195	-1.430602	-0.625935
H	1.807783	-1.775590	-0.424956
B	-2.057861	-0.251824	0.132218
F	-1.373426	-1.267126	0.860053
F	-3.398521	-0.627625	0.028371
F	-1.495312	-0.160530	-1.147800

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	1.024339
O1	H2	1.029863
O1	H3	1.037835
H4	O11	0.987629
O5	H9	0.979371
O5	H6	0.962542
O7	H10	0.963555
O7	B22	1.453204
O11	H12	0.963718
O13	H15	0.969159
O13	H14	0.961490
O16	H17	0.993699
O16	H18	0.963921
O19	H21	0.989133
O19	H20	0.962548
B22	F23	1.424441
B22	F25	1.401157
B22	F24	1.396202

Solvation input


CPCM Dielectric	-0.07350604Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02748397	Eh
Nuclear Repulsion	803.05687836	Eh
Electronic Energy	-1661.08436233	Eh
One Electron Energy	-2789.20841148	Eh
Two Electron Energy	1128.12404915	Eh
Potential Energy	-1710.75029129	Eh
Kinetic Energy	852.72280733	Eh
Virial Ratio	2.00622087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.07858	-17.93955	2.13904
y	4.33818	-4.46642	-0.12824
z	-0.76883	1.09893	0.33010
μ [Debye]			5.51100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02748397	Eh
Dispersion correction	-0.00984206	Eh
Final Single Point Energy	-857.95114065	Eh
CPCM Dielectric	-0.07350604	Eh
Nuclear Repulsion	803.05687836	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.408773	2.020591	1.138901
H	1.035770	1.264379	1.452104
H	0.741639	2.368652	0.218906
H	2.209045	-0.299277	1.053308
O	1.275278	0.521044	-2.409396
H	0.359211	0.252318	-2.285391
O	-1.913289	1.047254	0.789533
H	-0.522958	1.617484	1.003515
H	1.769229	-0.039421	-1.776197
H	-2.369386	1.080228	1.637317
O	1.942160	0.153913	1.889444
H	1.381259	-0.484074	2.344417
O	0.564980	-2.926954	-0.326200
H	0.250422	-3.023320	-1.229432
H	-0.127637	-2.412452	0.111879
O	1.217104	2.832969	-1.096148
H	1.257802	2.004018	-1.643495
H	0.508282	3.358243	-1.484412
O	2.447122	-1.032479	-0.465859
H	3.310857	-1.429029	-0.617353
H	1.802885	-1.783883	-0.436770
B	-2.048555	-0.244155	0.137537
F	-1.366786	-1.256774	0.870189
F	-3.388206	-0.624415	0.017560
F	-1.476428	-0.149857	-1.137113

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	1.024181
O1	H2	1.031057
O1	H3	1.038430
H4	O11	0.987792
O5	H9	0.979311
O5	H6	0.962689
O7	H10	0.963249
O7	B22	1.452974
O11	H12	0.963659
O13	H15	0.967649
O13	H14	0.961281
O16	H17	0.994186
O16	H18	0.963893
O19	H21	0.990200
O19	H20	0.962414
B22	F23	1.423722
B22	F25	1.400341
B22	F24	1.397733

Solvation input


CPCM Dielectric	-0.07351448Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02762472	Eh
Nuclear Repulsion	803.65413669	Eh
Electronic Energy	-1661.68176141	Eh
One Electron Energy	-2790.42138372	Eh
Two Electron Energy	1128.73962231	Eh
Potential Energy	-1710.75624173	Eh
Kinetic Energy	852.72861701	Eh
Virial Ratio	2.00621418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98836	-17.85273	2.13563
y	4.26955	-4.42617	-0.15662
z	-0.79954	1.12897	0.32943
μ [Debye]			5.50695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02762472	Eh
Dispersion correction	-0.00985779	Eh
Final Single Point Energy	-857.95123859	Eh
CPCM Dielectric	-0.07351448	Eh
Nuclear Repulsion	803.65413669	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.407246	2.033442	1.143243
H	1.028403	1.270251	1.455941
H	0.744429	2.372421	0.220499
H	2.194809	-0.297532	1.043804
O	1.266813	0.515763	-2.405331
H	0.350889	0.249777	-2.268025
O	-1.915952	1.055909	0.797735
H	-0.525816	1.634593	1.006850
H	1.766691	-0.045947	-1.776926
H	-2.371078	1.086987	1.646209
O	1.930427	0.156419	1.880785
H	1.368068	-0.479729	2.337234
O	0.578416	-2.941979	-0.338884
H	0.271346	-3.046180	-1.245035
H	-0.120770	-2.431648	0.094133
O	1.216510	2.828461	-1.096370
H	1.258534	1.996810	-1.640412
H	0.507495	3.351375	-1.487531
O	2.443012	-1.036445	-0.468784
H	3.311835	-1.427465	-0.609148
H	1.804221	-1.793360	-0.436725
B	-2.042130	-0.235134	0.143336
F	-1.359192	-1.246616	0.873864
F	-3.380454	-0.620517	0.015082
F	-1.465145	-0.134673	-1.128725

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	1.023859
O1	H2	1.032510
O1	H3	1.039257
H4	O11	0.988183
O5	H9	0.979943
O5	H6	0.963597
O7	H10	0.963335
O7	B22	1.452911
O11	H12	0.963990
O13	H15	0.967886
O13	H14	0.962424
O16	H17	0.994681
O16	H18	0.963923
O19	H21	0.990960
O19	H20	0.963043
B22	F23	1.422382
B22	F25	1.400408
B22	F24	1.398599

Solvation input


CPCM Dielectric	-0.07351524Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02770301	Eh
Nuclear Repulsion	803.95558042	Eh
Electronic Energy	-1661.98328343	Eh
One Electron Energy	-2791.05408348	Eh
Two Electron Energy	1129.07080005	Eh
Potential Energy	-1710.74916161	Eh
Kinetic Energy	852.72145860	Eh
Virial Ratio	2.00622272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92693	-17.78369	2.14324
y	4.17696	-4.37760	-0.20064
z	-0.82554	1.16299	0.33745
μ [Debye]			5.53833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02770301	Eh
Dispersion correction	-0.00986604	Eh
Final Single Point Energy	-857.95130248	Eh
CPCM Dielectric	-0.07351524	Eh
Nuclear Repulsion	803.95558042	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.406079	2.044247	1.145593
H	1.027216	1.277889	1.454403
H	0.740244	2.380017	0.219845
H	2.184490	-0.296854	1.037988
O	1.262413	0.510507	-2.400014
H	0.346285	0.246230	-2.258468
O	-1.919004	1.063647	0.804523
H	-0.527651	1.646661	1.012686
H	1.763767	-0.050973	-1.771937
H	-2.371058	1.089956	1.655081
O	1.917894	0.156439	1.874979
H	1.352277	-0.478949	2.329055
O	0.590217	-2.955508	-0.349209
H	0.285830	-3.065598	-1.256434
H	-0.114751	-2.449558	0.080859
O	1.217173	2.825443	-1.097236
H	1.257158	1.991583	-1.638455
H	0.510516	3.349163	-1.491750
O	2.444194	-1.040385	-0.467608
H	3.316538	-1.426260	-0.602487
H	1.808882	-1.800852	-0.441468
B	-2.039295	-0.227121	0.148382
F	-1.351716	-1.238100	0.872548
F	-3.376155	-0.617481	0.020138
F	-1.462908	-0.119177	-1.124218

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	1.023519
O1	H2	1.033673
O1	H3	1.039912
H4	O11	0.988485
O5	H9	0.980355
O5	H6	0.963934
O7	H10	0.963584
O7	B22	1.452953
O11	H12	0.964275
O13	H15	0.968465
O13	H14	0.963239
O16	H17	0.994907
O16	H18	0.963996
O19	H21	0.991269
O19	H20	0.963367
B22	F23	1.421007
B22	F25	1.401208
B22	F24	1.398579

Solvation input


CPCM Dielectric	-0.07351404Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02768774	Eh
Nuclear Repulsion	803.97528564	Eh
Electronic Energy	-1662.00297338	Eh
One Electron Energy	-2791.11733573	Eh
Two Electron Energy	1129.11436236	Eh
Potential Energy	-1710.73697789	Eh
Kinetic Energy	852.70929015	Eh
Virial Ratio	2.00623706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.89458	-17.74595	2.14863
y	4.09667	-4.32680	-0.23013
z	-0.85711	1.18775	0.33064
μ [Debye]			5.55653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02768774	Eh
Dispersion correction	-0.00986565	Eh
Final Single Point Energy	-857.9513401	Eh
CPCM Dielectric	-0.07351404	Eh
Nuclear Repulsion	803.97528564	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.405638	2.048111	1.144040
H	1.023032	1.278887	1.453613
H	0.741583	2.382125	0.218101
H	2.181919	-0.298530	1.037619
O	1.264418	0.508984	-2.394287
H	0.347753	0.243148	-2.261737
O	-1.921147	1.067666	0.806661
H	-0.528676	1.653589	1.010457
H	1.762321	-0.052831	-1.763744
H	-2.369650	1.089295	1.659576
O	1.910327	0.155088	1.873083
H	1.342908	-0.480667	2.324537
O	0.594524	-2.964078	-0.355247
H	0.285034	-3.068371	-1.261104
H	-0.107726	-2.457931	0.078828
O	1.216715	2.827938	-1.098936
H	1.255467	1.993451	-1.638994
H	0.509963	3.351272	-1.493725
O	2.450424	-1.043716	-0.463802
H	3.322389	-1.427731	-0.603393
H	1.816080	-1.804383	-0.441560
B	-2.040750	-0.223678	0.151159
F	-1.347306	-1.233586	0.870148
F	-3.376704	-0.616723	0.030501
F	-1.469886	-0.112372	-1.125005

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	1.022954
O1	H2	1.033787
O1	H3	1.040090
H4	O11	0.988702
O5	H9	0.980371
O5	H6	0.963594
O7	H10	0.963891
O7	B22	1.453120
O11	H12	0.964344
O13	H15	0.968381
O13	H14	0.962932
O16	H17	0.994753
O16	H18	0.963968
O19	H21	0.990707
O19	H20	0.962952
B22	F23	1.420466
B22	F25	1.402451
B22	F24	1.397790

Solvation input


CPCM Dielectric	-0.07360116Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02757081	Eh
Nuclear Repulsion	803.66641066	Eh
Electronic Energy	-1661.69398148	Eh
One Electron Energy	-2790.50797865	Eh
Two Electron Energy	1128.81399717	Eh
Potential Energy	-1710.74069526	Eh
Kinetic Energy	852.71312445	Eh
Virial Ratio	2.00623240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.90316	-17.74651	2.15664
y	4.06311	-4.29957	-0.23646
z	-0.88383	1.20026	0.31643
μ [Debye]			5.57294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02757081	Eh
Dispersion correction	-0.00985779	Eh
Final Single Point Energy	-857.95136484	Eh
CPCM Dielectric	-0.07360116	Eh
Nuclear Repulsion	803.66641066	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.405279	2.056072	1.144374
H	1.019943	1.282831	1.450798
H	0.739000	2.388185	0.216504
H	2.172104	-0.302013	1.033301
O	1.260469	0.504758	-2.389034
H	0.343793	0.240052	-2.248914
O	-1.924225	1.075525	0.812993
H	-0.530183	1.664476	1.014929
H	1.763585	-0.054899	-1.760388
H	-2.370712	1.091626	1.667104
O	1.897584	0.152795	1.867457
H	1.325226	-0.480761	2.315671
O	0.602567	-2.976499	-0.363941
H	0.294934	-3.082575	-1.270262
H	-0.102463	-2.473073	0.067321
O	1.215285	2.828489	-1.100917
H	1.255904	1.991700	-1.637504
H	0.509618	3.350252	-1.499800
O	2.454327	-1.048259	-0.463804
H	3.329598	-1.426887	-0.599080
H	1.825114	-1.812544	-0.443937
B	-2.038082	-0.216116	0.156299
F	-1.339698	-1.223020	0.873257
F	-3.372208	-0.615153	0.035464
F	-1.468077	-0.100022	-1.121132

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	1.022347
O1	H2	1.034219
O1	H3	1.040486
H4	O11	0.988953
O5	H9	0.980580
O5	H6	0.964364
O7	H10	0.963906
O7	B22	1.453460
O11	H12	0.964304
O13	H15	0.967725
O13	H14	0.962968
O16	H17	0.994883
O16	H18	0.964007
O19	H21	0.990169
O19	H20	0.963202
B22	F23	1.419727
B22	F25	1.403643
B22	F24	1.397757

Solvation input


CPCM Dielectric	-0.07357074Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02749947	Eh
Nuclear Repulsion	803.62071309	Eh
Electronic Energy	-1661.64821256	Eh
One Electron Energy	-2790.43138244	Eh
Two Electron Energy	1128.78316988	Eh
Potential Energy	-1710.73480018	Eh
Kinetic Energy	852.70730071	Eh
Virial Ratio	2.00623919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87498	-17.70736	2.16761
y	3.99077	-4.24741	-0.25664
z	-0.92077	1.23108	0.31030
μ [Debye]			5.60390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02749947	Eh
Dispersion correction	-0.00985745	Eh
Final Single Point Energy	-857.95137869	Eh
CPCM Dielectric	-0.07357074	Eh
Nuclear Repulsion	803.62071309	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF28_orca
O	0.405279	2.056072	1.144374
H	1.019943	1.282831	1.450798
H	0.739000	2.388185	0.216504
H	2.172104	-0.302013	1.033301
O	1.260469	0.504758	-2.389034
H	0.343793	0.240052	-2.248914
O	-1.924225	1.075525	0.812993
H	-0.530183	1.664476	1.014929
H	1.763585	-0.054899	-1.760388
H	-2.370712	1.091626	1.667104
O	1.897584	0.152795	1.867457
H	1.325226	-0.480761	2.315671
O	0.602567	-2.976499	-0.363941
H	0.294934	-3.082575	-1.270262
H	-0.102463	-2.473073	0.067321
O	1.215285	2.828489	-1.100917
H	1.255904	1.991700	-1.637504
H	0.509618	3.350252	-1.499800
O	2.454327	-1.048259	-0.463804
H	3.329598	-1.426887	-0.599080
H	1.825114	-1.812544	-0.443937
B	-2.038082	-0.216116	0.156299
F	-1.339698	-1.223020	0.873257
F	-3.372208	-0.615153	0.035464
F	-1.468077	-0.100022	-1.121132

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	1.022347
O1	H2	1.034219
O1	H3	1.040486
H4	O11	0.988953
O5	H9	0.980580
O5	H6	0.964364
O7	H10	0.963906
O7	B22	1.453460
O11	H12	0.964304
O13	H15	0.967725
O13	H14	0.962968
O16	H17	0.994883
O16	H18	0.964007
O19	H21	0.990169
O19	H20	0.963202
B22	F23	1.419727
B22	F25	1.403643
B22	F24	1.397757

Solvation input


CPCM Dielectric	-0.07357172Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02751507	Eh
Nuclear Repulsion	803.62071309	Eh
Electronic Energy	-1661.64822816	Eh
One Electron Energy	-2790.43222840	Eh
Two Electron Energy	1128.78400024	Eh
Potential Energy	-1710.73571836	Eh
Kinetic Energy	852.70820329	Eh
Virial Ratio	2.00623814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87498	-17.70680	2.16817
y	3.99077	-4.24757	-0.25679
z	-0.92077	1.23098	0.31021
μ [Debye]			5.60531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02751507	Eh
Dispersion correction	-0.00985745	Eh
Final Single Point Energy	-857.95139429	Eh
CPCM Dielectric	-0.07357172	Eh
Nuclear Repulsion	803.62071309	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496417
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 )

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