/9H2O/9Agua-BF3/acidity/water CONF27

Title:	/9H2O/9Agua-BF3/acidity/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497806
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF27_orca
B	-0.954814	-1.080784	0.159756
F	-2.276298	-0.981165	0.637623
F	-0.078235	-1.006284	1.275222
F	-0.786210	-2.361711	-0.413352
O	-0.652659	-0.048649	-0.798077
H	-1.410698	0.554097	-0.951003
H	-2.540171	0.545199	2.738724
H	2.578511	1.564877	-0.665590
H	1.198663	-2.952520	-1.286390
O	1.450431	-0.259287	-2.751994
H	2.145322	0.225582	-2.262930
O	-1.614119	3.080148	1.133076
H	-0.708492	2.901666	0.825635
H	0.664543	-0.168264	-2.186777
H	-1.738712	2.432430	1.852205
O	3.281532	1.019062	-1.050246
H	3.285443	0.226267	-0.476487
O	-1.791957	1.047974	3.075491
H	-1.028304	0.541621	2.776395
O	2.056705	-2.718560	-1.657805
H	1.873228	-1.888661	-2.151645
O	0.909862	2.050009	0.269938
H	1.203834	1.747078	1.136378
H	0.425305	1.282567	-0.096816
O	-2.777612	1.720930	-0.942289
H	-3.426286	1.133863	-0.534918
H	-2.428646	2.256601	-0.193201
O	2.994392	-1.274222	0.517785
H	2.165531	-1.029149	0.940899
H	2.714171	-1.848400	-0.225368

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408759
B1	F4	1.413384
B1	O5	1.440154
B1	F3	1.420636
O5	H6	0.980465
H7	O18	0.962299
H8	O16	0.969594
H9	O20	0.963806
O10	H14	0.972304
O10	H11	0.978343
O12	H13	0.972901
O12	H15	0.975812
O16	H17	0.978641
O18	H19	0.963856
O20	H21	0.982992
O22	H24	0.978913
O22	H23	0.963797
O25	H27	0.984811
O25	H26	0.965079
O28	H30	0.980041
O28	H29	0.962339

Solvation input


CPCM Dielectric	-0.12755081Eh
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	-1010.14846254	Eh
Nuclear Repulsion	1063.38916096	Eh
Electronic Energy	-2073.53762351	Eh
One Electron Energy	-3534.95592818	Eh
Two Electron Energy	1461.41830467	Eh
Potential Energy	-2014.06299746	Eh
Kinetic Energy	1003.91453492	Eh
Virial Ratio	2.00620962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.53413	-10.14246	-1.60833
y	12.67886	-12.13687	0.54198
z	-1.93778	4.30181	2.36403
μ [Debye]			7.39706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14846254	Eh
Dispersion correction	-0.01324214	Eh
Final Single Point Energy	-1010.05588779	Eh
CPCM Dielectric	-0.12755081	Eh
Nuclear Repulsion	1063.38916096	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF27_orca
B	-0.952927	-1.079713	0.156739
F	-2.271626	-0.987301	0.642870
F	-0.069425	-1.000657	1.266734
F	-0.781746	-2.360278	-0.416780
O	-0.658769	-0.044102	-0.800619
H	-1.421640	0.552888	-0.950952
H	-2.532389	0.541524	2.738182
H	2.576812	1.562698	-0.656885
H	1.198929	-2.954586	-1.284558
O	1.448231	-0.263644	-2.747295
H	2.141414	0.226614	-2.261394
O	-1.616137	3.077788	1.132235
H	-0.709801	2.900333	0.825726
H	0.661977	-0.163578	-2.183456
H	-1.737058	2.430684	1.852956
O	3.279097	1.019920	-1.048713
H	3.288108	0.226800	-0.475265
O	-1.786574	1.047187	3.076835
H	-1.020928	0.546335	2.774278
O	2.056447	-2.719277	-1.655523
H	1.870372	-1.889406	-2.147114
O	0.909828	2.048875	0.272060
H	1.197417	1.736062	1.137050
H	0.422236	1.287586	-0.104520
O	-2.775717	1.723890	-0.946314
H	-3.431316	1.144784	-0.544253
H	-2.427894	2.255097	-0.194366
O	2.995893	-1.272811	0.517303
H	2.166112	-1.029974	0.941835
H	2.715318	-1.851446	-0.222555

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408485
B1	F4	1.413532
B1	O5	1.440678
B1	F3	1.420885
O5	H6	0.980290
H7	O18	0.962612
H8	O16	0.970227
H9	O20	0.963495
O10	H14	0.972689
O10	H11	0.978241
O12	H13	0.973079
O12	H15	0.976117
O16	H17	0.978756
O18	H19	0.963643
O20	H21	0.982330
O22	H24	0.979346
O22	H23	0.963726
O25	H27	0.984168
O25	H26	0.962718
O28	H30	0.980271
O28	H29	0.963189

Solvation input


CPCM Dielectric	-0.12748575Eh
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	-1010.14864421	Eh
Nuclear Repulsion	1063.79556912	Eh
Electronic Energy	-2073.94421333	Eh
One Electron Energy	-3535.77615857	Eh
Two Electron Energy	1461.83194524	Eh
Potential Energy	-2014.06715523	Eh
Kinetic Energy	1003.91851102	Eh
Virial Ratio	2.00620582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.48621	-10.11951	-1.63331
y	12.67307	-12.12776	0.54532
z	-1.91918	4.28036	2.36119
μ [Debye]			7.42808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14864421	Eh
Dispersion correction	-0.01325092	Eh
Final Single Point Energy	-1010.05593915	Eh
CPCM Dielectric	-0.12748575	Eh
Nuclear Repulsion	1063.79556912	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF27_orca
B	-0.946778	-1.074723	0.151381
F	-2.258218	-0.991307	0.656534
F	-0.047088	-0.990215	1.249053
F	-0.777748	-2.354786	-0.424383
O	-0.669395	-0.034880	-0.807736
H	-1.439917	0.554487	-0.952936
H	-2.512479	0.530727	2.737483
H	2.568714	1.557009	-0.642564
H	1.199636	-2.958869	-1.279729
O	1.443495	-0.267932	-2.738705
H	2.135168	0.222815	-2.251188
O	-1.621208	3.072338	1.130115
H	-0.712999	2.897077	0.827071
H	0.656657	-0.160708	-2.175963
H	-1.738049	2.424893	1.851810
O	3.275355	1.022687	-1.040476
H	3.287855	0.226022	-0.471457
O	-1.772573	1.044985	3.077355
H	-1.001721	0.554573	2.771175
O	2.055616	-2.720988	-1.651934
H	1.864860	-1.888656	-2.137269
O	0.908060	2.044262	0.274478
H	1.184029	1.718247	1.138598
H	0.412707	1.292921	-0.113129
O	-2.772703	1.727431	-0.956339
H	-3.449222	1.169487	-0.562589
H	-2.427251	2.255980	-0.201908
O	3.000403	-1.274482	0.518839
H	2.167781	-1.032679	0.940327
H	2.721217	-1.853482	-0.221691

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.407840
B1	F3	1.421783
B1	F4	1.413731
B1	O5	1.441569
O5	H6	0.980888
H7	O18	0.963034
H8	O16	0.971172
H9	O20	0.963237
O10	H14	0.973288
O10	H11	0.978221
O12	H13	0.973343
O12	H15	0.976566
O16	H17	0.979088
O18	H19	0.963568
O20	H21	0.982199
O22	H24	0.979861
O22	H23	0.963923
O25	H27	0.983802
O25	H26	0.961259
O28	H30	0.980597
O28	H29	0.964044

Solvation input


CPCM Dielectric	-0.12762916Eh
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	-1010.14905705	Eh
Nuclear Repulsion	1064.79251355	Eh
Electronic Energy	-2074.94157059	Eh
One Electron Energy	-3537.77616202	Eh
Two Electron Energy	1462.83459143	Eh
Potential Energy	-2014.06819218	Eh
Kinetic Energy	1003.91913514	Eh
Virial Ratio	2.00620560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.36832	-10.06895	-1.70063
y	12.63557	-12.08446	0.55111
z	-1.88393	4.24401	2.36008
μ [Debye]			7.52554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14905705	Eh
Dispersion correction	-0.01327744	Eh
Final Single Point Energy	-1010.0559981	Eh
CPCM Dielectric	-0.12762916	Eh
Nuclear Repulsion	1064.79251355	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF27_orca
B	-0.939907	-1.066562	0.147628
F	-2.243361	-0.989023	0.672757
F	-0.023214	-0.977745	1.232192
F	-0.775141	-2.345994	-0.430928
O	-0.679305	-0.024788	-0.814571
H	-1.456092	0.559301	-0.956602
H	-2.486696	0.514742	2.734775
H	2.558793	1.551730	-0.627587
H	1.201832	-2.963908	-1.273938
O	1.437438	-0.272447	-2.727612
H	2.126903	0.222469	-2.241155
O	-1.627632	3.067051	1.127958
H	-0.718397	2.894907	0.826118
H	0.648655	-0.158905	-2.167959
H	-1.740936	2.417726	1.848907
O	3.268411	1.023479	-1.029677
H	3.287120	0.226162	-0.461492
O	-1.755733	1.041153	3.076142
H	-0.976780	0.562614	2.771160
O	2.055843	-2.723668	-1.649369
H	1.860305	-1.889853	-2.131158
O	0.904086	2.038192	0.275901
H	1.169272	1.702249	1.139764
H	0.402590	1.294766	-0.119664
O	-2.770100	1.732205	-0.968469
H	-3.472974	1.196247	-0.587474
H	-2.429061	2.257128	-0.209101
O	3.007196	-1.279689	0.519399
H	2.173314	-1.037687	0.938525
H	2.727728	-1.859696	-0.220274

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.407397
B1	F3	1.422847
B1	F4	1.413797
B1	O5	1.441885
O5	H6	0.982207
H7	O18	0.963300
H8	O16	0.971742
H9	O20	0.963327
O10	H14	0.973798
O10	H11	0.978235
O12	H13	0.973370
O12	H15	0.976846
O16	H17	0.979234
O18	H19	0.963733
O20	H21	0.982651
O22	H24	0.980129
O22	H23	0.964075
O25	H27	0.984120
O25	H26	0.962518
O28	H30	0.980626
O28	H29	0.964153

Solvation input


CPCM Dielectric	-0.12763759Eh
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	-1010.14951842	Eh
Nuclear Repulsion	1066.02703935	Eh
Electronic Energy	-2076.17655777	Eh
One Electron Energy	-3540.28460218	Eh
Two Electron Energy	1464.10804441	Eh
Potential Energy	-2014.06423208	Eh
Kinetic Energy	1003.91471366	Eh
Virial Ratio	2.00621049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.24705	-10.01322	-1.76617
y	12.57099	-12.01190	0.55909
z	-1.86227	4.21838	2.35611
μ [Debye]			7.61827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14951842	Eh
Dispersion correction	-0.01330607	Eh
Final Single Point Energy	-1010.05601685	Eh
CPCM Dielectric	-0.12763759	Eh
Nuclear Repulsion	1066.02703935	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF27_orca
B	-0.935461	-1.057412	0.146999
F	-2.233355	-0.983258	0.685469
F	-0.007456	-0.965649	1.222445
F	-0.773402	-2.336328	-0.433147
O	-0.686603	-0.015626	-0.817575
H	-1.466778	0.565864	-0.960009
H	-2.459792	0.495891	2.729696
H	2.547687	1.545930	-0.615069
H	1.205156	-2.968656	-1.269822
O	1.431442	-0.273123	-2.717884
H	2.121697	0.218695	-2.229481
O	-1.635323	3.062008	1.125602
H	-0.725308	2.895232	0.823546
H	0.641176	-0.159787	-2.160028
H	-1.744777	2.411113	1.845798
O	3.262135	1.024629	-1.018025
H	3.284616	0.223147	-0.455664
O	-1.740402	1.036218	3.074409
H	-0.951121	0.570663	2.774960
O	2.056675	-2.726013	-1.649791
H	1.857445	-1.889774	-2.127349
O	0.898887	2.033766	0.276710
H	1.155983	1.691839	1.140591
H	0.393587	1.295518	-0.124074
O	-2.770232	1.737967	-0.980642
H	-3.491503	1.217487	-0.611259
H	-2.432880	2.260134	-0.216995
O	3.015155	-1.287841	0.520201
H	2.180318	-1.045736	0.936653
H	2.736545	-1.864818	-0.222104

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.407117
B1	F3	1.423446
B1	F4	1.413669
B1	O5	1.441406
O5	H6	0.983408
H7	O18	0.963484
H8	O16	0.971887
H9	O20	0.963502
O10	H14	0.973945
O10	H11	0.978200
O12	H13	0.973231
O12	H15	0.976896
O16	H17	0.979351
O18	H19	0.964041
O20	H21	0.983387
O22	H24	0.980289
O22	H23	0.964004
O25	H27	0.984694
O25	H26	0.963107
O28	H30	0.980583
O28	H29	0.963846

Solvation input


CPCM Dielectric	-0.12758554Eh
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	-1010.14987163	Eh
Nuclear Repulsion	1067.00350537	Eh
Electronic Energy	-2077.15337699	Eh
One Electron Energy	-3542.25299444	Eh
Two Electron Energy	1465.09961745	Eh
Potential Energy	-2014.06188330	Eh
Kinetic Energy	1003.91201167	Eh
Virial Ratio	2.00621355

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.17347	-9.97562	-1.80215
y	12.48862	-11.93643	0.55219
z	-1.86879	4.21377	2.34498
μ [Debye]			7.64722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14987163	Eh
Dispersion correction	-0.01332926	Eh
Final Single Point Energy	-1010.05602016	Eh
CPCM Dielectric	-0.12758554	Eh
Nuclear Repulsion	1067.00350537	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF27_orca
B	-0.935169	-1.050721	0.149503
F	-2.231831	-0.975993	0.690175
F	-0.005153	-0.959366	1.222895
F	-0.774285	-2.329472	-0.430712
O	-0.689004	-0.010358	-0.815742
H	-1.468708	0.571602	-0.962014
H	-2.437993	0.479241	2.723773
H	2.541317	1.542646	-0.608574
H	1.209526	-2.972707	-1.269224
O	1.427545	-0.272953	-2.711108
H	2.117490	0.219761	-2.223274
O	-1.642242	3.058960	1.123786
H	-0.731934	2.896799	0.820850
H	0.635376	-0.160896	-2.155731
H	-1.750041	2.406417	1.842486
O	3.257020	1.022708	-1.010358
H	3.283425	0.220923	-0.449059
O	-1.730541	1.032046	3.073387
H	-0.931228	0.578360	2.781670
O	2.058769	-2.728043	-1.653192
H	1.857119	-1.890513	-2.128228
O	0.895288	2.032989	0.275177
H	1.148056	1.692771	1.140657
H	0.387239	1.295883	-0.124211
O	-2.771972	1.742988	-0.989316
H	-3.499497	1.227349	-0.627543
H	-2.437867	2.264180	-0.223041
O	3.022219	-1.296946	0.519450
H	2.188161	-1.054719	0.936402
H	2.742992	-1.870914	-0.224755

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.406856
B1	F3	1.423182
B1	F4	1.413413
B1	O5	1.440365
O5	H6	0.983876
H7	O18	0.963489
H8	O16	0.971595
H9	O20	0.963590
O10	H14	0.973926
O10	H11	0.978148
O12	H13	0.972999
O12	H15	0.976710
O16	H17	0.979088
O18	H19	0.964277
O20	H21	0.983757
O22	H24	0.980280
O22	H23	0.963689
O25	H27	0.985111
O25	H26	0.962318
O28	H30	0.980433
O28	H29	0.963419

Solvation input


CPCM Dielectric	-0.12743508Eh
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	-1010.14998514	Eh
Nuclear Repulsion	1067.39039249	Eh
Electronic Energy	-2077.54037763	Eh
One Electron Energy	-3543.03921565	Eh
Two Electron Energy	1465.49883802	Eh
Potential Energy	-2014.06639334	Eh
Kinetic Energy	1003.91640820	Eh
Virial Ratio	2.00620926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.17251	-9.97211	-1.79960
y	12.43396	-11.88124	0.55273
z	-1.89443	4.23076	2.33633
μ [Debye]			7.62645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14998514	Eh
Dispersion correction	-0.01333442	Eh
Final Single Point Energy	-1010.0560315	Eh
CPCM Dielectric	-0.12743508	Eh
Nuclear Repulsion	1067.39039249	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF27_orca
B	-0.935169	-1.050721	0.149503
F	-2.231831	-0.975993	0.690175
F	-0.005153	-0.959366	1.222895
F	-0.774285	-2.329472	-0.430712
O	-0.689004	-0.010358	-0.815742
H	-1.468708	0.571602	-0.962014
H	-2.437993	0.479241	2.723773
H	2.541317	1.542646	-0.608574
H	1.209526	-2.972707	-1.269224
O	1.427545	-0.272953	-2.711108
H	2.117490	0.219761	-2.223274
O	-1.642242	3.058960	1.123786
H	-0.731934	2.896799	0.820850
H	0.635376	-0.160896	-2.155731
H	-1.750041	2.406417	1.842486
O	3.257020	1.022708	-1.010358
H	3.283425	0.220923	-0.449059
O	-1.730541	1.032046	3.073387
H	-0.931228	0.578360	2.781670
O	2.058769	-2.728043	-1.653192
H	1.857119	-1.890513	-2.128228
O	0.895288	2.032989	0.275177
H	1.148056	1.692771	1.140657
H	0.387239	1.295883	-0.124211
O	-2.771972	1.742988	-0.989316
H	-3.499497	1.227349	-0.627543
H	-2.437867	2.264180	-0.223041
O	3.022219	-1.296946	0.519450
H	2.188161	-1.054719	0.936402
H	2.742992	-1.870914	-0.224755

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.406856
B1	F3	1.423182
B1	F4	1.413413
B1	O5	1.440365
O5	H6	0.983876
H7	O18	0.963489
H8	O16	0.971595
H9	O20	0.963590
O10	H14	0.973926
O10	H11	0.978148
O12	H13	0.972999
O12	H15	0.976710
O16	H17	0.979088
O18	H19	0.964277
O20	H21	0.983757
O22	H24	0.980280
O22	H23	0.963689
O25	H27	0.985111
O25	H26	0.962318
O28	H30	0.980433
O28	H29	0.963419

Solvation input


CPCM Dielectric	-0.12743601Eh
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	-1010.15000182	Eh
Nuclear Repulsion	1067.39039249	Eh
Electronic Energy	-2077.54039431	Eh
One Electron Energy	-3543.04012880	Eh
Two Electron Energy	1465.49973449	Eh
Potential Energy	-2014.06744856	Eh
Kinetic Energy	1003.91744674	Eh
Virial Ratio	2.00620823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.17251	-9.97209	-1.79958
y	12.43396	-11.88145	0.55251
z	-1.89443	4.23082	2.33638
μ [Debye]			7.62642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15000182	Eh
Dispersion correction	-0.01333442	Eh
Final Single Point Energy	-1010.05604818	Eh
CPCM Dielectric	-0.12743601	Eh
Nuclear Repulsion	1067.39039249	Eh

Report data

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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