/9H2O/7H2O-OH-H3O-BF3/gas CONF44

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497732
Program:	Orca 5.0.4 - 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 )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF44_orca
B	1.417309	-0.737081	0.610544
F	1.830694	0.188270	1.613607
F	1.334115	-2.005450	1.176551
F	0.168384	-0.330369	0.139756
O	2.328487	-0.691710	-0.532774
H	3.178631	-1.089893	-0.328681
H	-1.492063	1.759259	1.354706
H	1.327402	-1.324723	-3.535995
O	-1.984517	1.994932	0.550176
H	-1.097547	2.122960	-0.680175
O	-0.616384	0.867908	2.802074
H	-0.533590	1.191766	3.700090
H	-2.500892	1.192946	0.343908
H	0.283629	0.691178	2.483796
O	0.805446	-1.564377	-2.768634
H	1.366413	-1.381373	-1.994218
O	1.976846	1.942734	-1.211622
H	2.228177	2.377859	-0.393675
H	2.210771	1.002188	-1.066110
O	-2.944965	-0.542916	-0.175818
H	-3.864071	-0.816295	-0.203107
H	-2.525772	-1.053627	0.560867
O	-1.387051	-0.053032	-2.504697
H	-1.939480	-0.412534	-1.785156
H	-0.620238	-0.669184	-2.616673
O	-0.606630	2.080112	-1.581875
H	0.388149	2.041030	-1.425985
H	-0.925489	1.153625	-2.038716
O	-1.829764	-1.716018	1.963674
H	-1.034107	-2.182294	1.689023
H	-1.493204	-0.922757	2.405856

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	1.395303
B1	O5	1.462696
B1	F3	1.391418
B1	F2	1.425937
O5	H6	0.960702
H7	O9	0.972276
H8	O15	0.958496
O9	H13	0.975895
H10	O26	1.027569
O11	H14	0.970854
O11	H12	0.958213
O15	H16	0.973599
O17	H18	0.959968
O17	H19	0.980062
O20	H22	0.989572
O20	H21	0.959290
O23	H24	0.975786
O23	H25	0.990042
O26	H27	1.007678
O26	H28	1.081089
O29	H31	0.968535
O29	H30	0.962246

Total SCF energy

	Value	Units
Total Energy	-1010.56190636	Eh
Nuclear Repulsion	1123.86539612	Eh
Electronic Energy	-2134.42730248	Eh
One Electron Energy	-3641.21693712	Eh
Two Electron Energy	1506.78963464	Eh
Potential Energy	-2014.95500170	Eh
Kinetic Energy	1004.39309534	Eh
Virial Ratio	2.00614183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03077	11.47342	0.44265
y	6.50173	-6.15415	0.34758
z	-6.73617	7.28312	0.54695
μ [Debye]			1.99480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56190636	Eh
Dispersion correction	-0.01385891	Eh
Final Single Point Energy	-1010.46189791	Eh
Nuclear Repulsion	1123.86539612	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF44_orca
B	1.415804	-0.738683	0.610323
F	1.828231	0.187799	1.612914
F	1.335730	-2.005978	1.178319
F	0.167243	-0.333919	0.139794
O	2.327612	-0.693585	-0.533136
H	3.178898	-1.088179	-0.329148
H	-1.490674	1.755423	1.353955
H	1.325127	-1.324828	-3.536360
O	-1.984311	1.993436	0.550899
H	-1.100478	2.127293	-0.682294
O	-0.615333	0.863408	2.802354
H	-0.533069	1.190220	3.699935
H	-2.500818	1.191788	0.343082
H	0.285598	0.689768	2.484466
O	0.806688	-1.565573	-2.766839
H	1.370126	-1.380032	-1.995253
O	1.977143	1.944466	-1.213849
H	2.231616	2.382130	-0.397795
H	2.209348	1.003968	-1.064613
O	-2.944206	-0.544887	-0.177208
H	-3.863686	-0.816346	-0.203633
H	-2.525321	-1.053340	0.561925
O	-1.386494	-0.053014	-2.505347
H	-1.941238	-0.411002	-1.787109
H	-0.620431	-0.670531	-2.613085
O	-0.605144	2.080226	-1.581494
H	0.388794	2.040094	-1.422489
H	-0.925631	1.154728	-2.038846
O	-1.831949	-1.712883	1.963497
H	-1.034897	-2.178818	1.690853
H	-1.495590	-0.920012	2.406891

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	1.394323
B1	O5	1.463190
B1	F3	1.391067
B1	F2	1.426062
O5	H6	0.960210
H7	O9	0.972228
H8	O15	0.958593
O9	H13	0.976016
H10	O26	1.027683
O11	H14	0.971020
O11	H12	0.958762
O15	H16	0.973259
O17	H18	0.960339
O17	H19	0.980167
O20	H22	0.990104
O20	H21	0.959079
O23	H24	0.975583
O23	H25	0.989842
O26	H27	1.007376
O26	H28	1.080939
O29	H31	0.968700
O29	H30	0.962664

Total SCF energy

	Value	Units
Total Energy	-1010.56196821	Eh
Nuclear Repulsion	1123.92466118	Eh
Electronic Energy	-2134.48662939	Eh
One Electron Energy	-3641.33790562	Eh
Two Electron Energy	1506.85127623	Eh
Potential Energy	-2014.95525608	Eh
Kinetic Energy	1004.39328787	Eh
Virial Ratio	2.00614170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.02612	11.46716	0.44104
y	6.52953	-6.16210	0.36744
z	-6.73598	7.28663	0.55064
μ [Debye]			2.02186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56196821	Eh
Dispersion correction	-0.01385946	Eh
Final Single Point Energy	-1010.461922	Eh
Nuclear Repulsion	1123.92466118	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF44_orca
B	1.412588	-0.742151	0.609692
F	1.822069	0.186912	1.611995
F	1.339246	-2.007793	1.180580
F	0.165403	-0.341616	0.138786
O	2.325860	-0.695456	-0.533887
H	3.180142	-1.082111	-0.330457
H	-1.492389	1.750019	1.354548
H	1.321099	-1.325519	-3.534864
O	-1.985965	1.991272	0.552458
H	-1.095464	2.122124	-0.677833
O	-0.612767	0.855608	2.802051
H	-0.530827	1.184444	3.699763
H	-2.501306	1.189518	0.341418
H	0.289273	0.679766	2.486891
O	0.808815	-1.568223	-2.761636
H	1.376473	-1.378457	-1.994455
O	1.976155	1.948727	-1.218312
H	2.239168	2.390743	-0.406594
H	2.204815	1.008117	-1.063732
O	-2.943369	-0.547990	-0.179361
H	-3.862954	-0.817895	-0.205480
H	-2.524077	-1.053033	0.563659
O	-1.386950	-0.052552	-2.506505
H	-1.941544	-0.410339	-1.788383
H	-0.622364	-0.671676	-2.612003
O	-0.604586	2.080021	-1.579251
H	0.390876	2.050679	-1.428298
H	-0.920753	1.154064	-2.037038
O	-1.838353	-1.702936	1.964039
H	-1.040122	-2.170124	1.694555
H	-1.499503	-0.911012	2.408342

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	1.391995
B1	O5	1.464247
B1	F3	1.390375
B1	F2	1.426690
O5	H6	0.959523
H7	O9	0.972198
H8	O15	0.958760
O9	H13	0.976178
H10	O26	1.027272
O11	H14	0.971557
O11	H12	0.959549
O15	H16	0.973043
O17	H18	0.960958
O17	H19	0.980269
O20	H22	0.991440
O20	H21	0.958732
O23	H24	0.975339
O23	H25	0.989463
O26	H27	1.007270
O26	H28	1.080244
O29	H31	0.969210
O29	H30	0.963358

Total SCF energy

	Value	Units
Total Energy	-1010.56209232	Eh
Nuclear Repulsion	1124.09655646	Eh
Electronic Energy	-2134.65864879	Eh
One Electron Energy	-3641.67983442	Eh
Two Electron Energy	1507.02118563	Eh
Potential Energy	-2014.95642529	Eh
Kinetic Energy	1004.39433296	Eh
Virial Ratio	2.00614077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99641	11.45541	0.45900
y	6.57339	-6.18176	0.39163
z	-6.73685	7.29032	0.55347
μ [Debye]			2.08114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56209232	Eh
Dispersion correction	-0.01386303	Eh
Final Single Point Energy	-1010.46193951	Eh
Nuclear Repulsion	1124.09655646	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF44_orca
B	1.412788	-0.742074	0.609556
F	1.821450	0.186564	1.612951
F	1.339258	-2.008526	1.178741
F	0.165589	-0.341674	0.138221
O	2.326161	-0.693173	-0.533730
H	3.180710	-1.080078	-0.330437
H	-1.491252	1.749079	1.354326
H	1.322699	-1.325937	-3.533818
O	-1.985508	1.990407	0.552670
H	-1.097153	2.123514	-0.678732
O	-0.612677	0.854309	2.802674
H	-0.529677	1.182493	3.700108
H	-2.501294	1.188895	0.341977
H	0.288969	0.679479	2.485559
O	0.809240	-1.568481	-2.761466
H	1.375740	-1.379472	-1.992832
O	1.976598	1.949154	-1.219384
H	2.240286	2.391362	-0.408340
H	2.206003	1.008743	-1.065631
O	-2.943453	-0.547459	-0.179101
H	-3.863075	-0.817572	-0.206856
H	-2.525571	-1.052955	0.564311
O	-1.386625	-0.052791	-2.505985
H	-1.941287	-0.410927	-1.787800
H	-0.621371	-0.671168	-2.611157
O	-0.604377	2.079959	-1.578939
H	0.390667	2.046542	-1.425355
H	-0.923330	1.155655	-2.037732
O	-1.839283	-1.701602	1.964754
H	-1.042273	-2.170003	1.694760
H	-1.499263	-0.909133	2.407351

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	1.392114
B1	O5	1.464153
B1	F3	1.390424
B1	F2	1.426946
O5	H6	0.959832
H7	O9	0.972204
H8	O15	0.958642
O9	H13	0.976139
H10	O26	1.027180
O11	H14	0.971644
O11	H12	0.959157
O15	H16	0.973368
O17	H18	0.960662
O17	H19	0.980122
O20	H22	0.991369
O20	H21	0.958872
O23	H24	0.975552
O23	H25	0.989477
O26	H27	1.007381
O26	H28	1.080074
O29	H31	0.969285
O29	H30	0.963079

Total SCF energy

	Value	Units
Total Energy	-1010.56212044	Eh
Nuclear Repulsion	1124.12635187	Eh
Electronic Energy	-2134.68847231	Eh
One Electron Energy	-3641.73746950	Eh
Two Electron Energy	1507.04899719	Eh
Potential Energy	-2014.95631245	Eh
Kinetic Energy	1004.39419201	Eh
Virial Ratio	2.00614094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99786	11.45643	0.45856
y	6.57320	-6.18348	0.38972
z	-6.73575	7.28757	0.55182
μ [Debye]			2.07535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56212044	Eh
Dispersion correction	-0.01386471	Eh
Final Single Point Energy	-1010.46195043	Eh
Nuclear Repulsion	1124.12635187	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF44_orca
B	1.413513	-0.741151	0.608852
F	1.820433	0.186623	1.614340
F	1.339570	-2.008945	1.175123
F	0.165480	-0.341379	0.137161
O	2.327326	-0.688701	-0.533484
H	3.182020	-1.076258	-0.329765
H	-1.490093	1.748079	1.354998
H	1.325619	-1.327678	-3.532578
O	-1.984183	1.988482	0.553035
H	-1.099083	2.124415	-0.679829
O	-0.611827	0.851137	2.803026
H	-0.528037	1.176534	3.700798
H	-2.501052	1.187429	0.343225
H	0.289278	0.678622	2.482872
O	0.809922	-1.568849	-2.761477
H	1.374339	-1.380019	-1.990821
O	1.976755	1.948988	-1.221141
H	2.241433	2.393650	-0.412346
H	2.207027	1.009070	-1.066593
O	-2.944565	-0.546034	-0.179353
H	-3.864290	-0.816434	-0.208913
H	-2.528981	-1.050919	0.565440
O	-1.386216	-0.053728	-2.505221
H	-1.941097	-0.411504	-1.786640
H	-0.620510	-0.671655	-2.610206
O	-0.604686	2.079516	-1.579110
H	0.390347	2.044630	-1.422993
H	-0.922650	1.154712	-2.036542
O	-1.841213	-1.698645	1.965914
H	-1.046987	-2.171092	1.696499
H	-1.498897	-0.905767	2.406336

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	1.392802
B1	O5	1.463809
B1	F3	1.390479
B1	F2	1.427359
O5	H6	0.960314
H7	O9	0.972144
H8	O15	0.958490
O9	H13	0.976145
H10	O26	1.027205
O11	H14	0.971725
O11	H12	0.958592
O15	H16	0.973722
O17	H18	0.960171
O17	H19	0.979978
O20	H22	0.991128
O20	H21	0.959106
O23	H24	0.975836
O23	H25	0.989526
O26	H27	1.007810
O26	H28	1.079633
O29	H31	0.969437
O29	H30	0.962593

Total SCF energy

	Value	Units
Total Energy	-1010.56217508	Eh
Nuclear Repulsion	1124.22355878	Eh
Electronic Energy	-2134.78573386	Eh
One Electron Energy	-3641.93424516	Eh
Two Electron Energy	1507.14851130	Eh
Potential Energy	-2014.95640216	Eh
Kinetic Energy	1004.39422708	Eh
Virial Ratio	2.00614096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99936	11.45959	0.46023
y	6.56798	-6.18198	0.38599
z	-6.72585	7.28045	0.55459
μ [Debye]			2.07803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56217508	Eh
Dispersion correction	-0.01386817	Eh
Final Single Point Energy	-1010.46195373	Eh
Nuclear Repulsion	1124.22355878	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF44_orca
B	1.413351	-0.740951	0.608432
F	1.818661	0.187361	1.614268
F	1.340934	-2.008692	1.174640
F	0.164972	-0.342598	0.136376
O	2.327796	-0.687041	-0.533253
H	3.182831	-1.073391	-0.329064
H	-1.490293	1.747003	1.355480
H	1.325833	-1.329055	-3.532554
O	-1.984154	1.988271	0.553687
H	-1.097625	2.122696	-0.678067
O	-0.610964	0.848818	2.802892
H	-0.527031	1.171767	3.701663
H	-2.500816	1.187377	0.342455
H	0.289943	0.674482	2.482849
O	0.811112	-1.569685	-2.760577
H	1.376318	-1.379576	-1.991038
O	1.976416	1.949149	-1.223089
H	2.242981	2.396852	-0.416481
H	2.206757	1.009503	-1.066019
O	-2.945386	-0.545265	-0.179463
H	-3.865011	-0.815835	-0.209241
H	-2.529615	-1.050027	0.565439
O	-1.385482	-0.054530	-2.504625
H	-1.940400	-0.412187	-1.786044
H	-0.619601	-0.672200	-2.609345
O	-0.604840	2.079605	-1.578339
H	0.390507	2.043950	-1.424140
H	-0.924595	1.156285	-2.037197
O	-1.843811	-1.695484	1.967191
H	-1.051241	-2.170725	1.697652
H	-1.498851	-0.902752	2.406069

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	1.392829
B1	O5	1.463749
B1	F3	1.390325
B1	F2	1.427496
O5	H6	0.960231
H7	O9	0.972101
H8	O15	0.958535
O9	H13	0.976212
H10	O26	1.027221
O11	H14	0.971830
O11	H12	0.958713
O15	H16	0.973545
O17	H18	0.960266
O17	H19	0.980134
O20	H22	0.991226
O20	H21	0.959065
O23	H24	0.975813
O23	H25	0.989473
O26	H27	1.007851
O26	H28	1.079497
O29	H31	0.969554
O29	H30	0.962638

Total SCF energy

	Value	Units
Total Energy	-1010.56221498	Eh
Nuclear Repulsion	1124.27633913	Eh
Electronic Energy	-2134.83855411	Eh
One Electron Energy	-3642.04123476	Eh
Two Electron Energy	1507.20268065	Eh
Potential Energy	-2014.95667409	Eh
Kinetic Energy	1004.39445911	Eh
Virial Ratio	2.00614077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99519	11.45976	0.46457
y	6.56517	-6.18158	0.38360
z	-6.72506	7.27732	0.55225
μ [Debye]			2.07737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56221498	Eh
Dispersion correction	-0.01386959	Eh
Final Single Point Energy	-1010.46195645	Eh
Nuclear Repulsion	1124.27633913	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF44_orca
B	1.413351	-0.740951	0.608432
F	1.818661	0.187361	1.614268
F	1.340934	-2.008692	1.174640
F	0.164972	-0.342598	0.136376
O	2.327796	-0.687041	-0.533253
H	3.182831	-1.073391	-0.329064
H	-1.490293	1.747003	1.355480
H	1.325833	-1.329055	-3.532554
O	-1.984154	1.988271	0.553687
H	-1.097625	2.122696	-0.678067
O	-0.610964	0.848818	2.802892
H	-0.527031	1.171767	3.701663
H	-2.500816	1.187377	0.342455
H	0.289943	0.674482	2.482849
O	0.811112	-1.569685	-2.760577
H	1.376318	-1.379576	-1.991038
O	1.976416	1.949149	-1.223089
H	2.242981	2.396852	-0.416481
H	2.206757	1.009503	-1.066019
O	-2.945386	-0.545265	-0.179463
H	-3.865011	-0.815835	-0.209241
H	-2.529615	-1.050027	0.565439
O	-1.385482	-0.054530	-2.504625
H	-1.940400	-0.412187	-1.786044
H	-0.619601	-0.672200	-2.609345
O	-0.604840	2.079605	-1.578339
H	0.390507	2.043950	-1.424140
H	-0.924595	1.156285	-2.037197
O	-1.843811	-1.695484	1.967191
H	-1.051241	-2.170725	1.697652
H	-1.498851	-0.902752	2.406069

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	1.392829
B1	O5	1.463749
B1	F3	1.390325
B1	F2	1.427496
O5	H6	0.960231
H7	O9	0.972101
H8	O15	0.958535
O9	H13	0.976212
H10	O26	1.027221
O11	H14	0.971830
O11	H12	0.958713
O15	H16	0.973545
O17	H18	0.960266
O17	H19	0.980134
O20	H22	0.991226
O20	H21	0.959065
O23	H24	0.975813
O23	H25	0.989473
O26	H27	1.007851
O26	H28	1.079497
O29	H31	0.969554
O29	H30	0.962638

Total SCF energy

	Value	Units
Total Energy	-1010.56221403	Eh
Nuclear Repulsion	1124.27633913	Eh
Electronic Energy	-2134.83855316	Eh
One Electron Energy	-3642.04118227	Eh
Two Electron Energy	1507.20262910	Eh
Potential Energy	-2014.95661012	Eh
Kinetic Energy	1004.39439609	Eh
Virial Ratio	2.00614083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99519	11.45975	0.46456
y	6.56517	-6.18155	0.38362
z	-6.72506	7.27734	0.55227
μ [Debye]			2.07742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56221403	Eh
Dispersion correction	-0.01386959	Eh
Final Single Point Energy	-1010.4619555	Eh
Nuclear Repulsion	1124.27633913	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges