/9H2O/7H2O-OH-H3O-BF3/gas CONF223

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF223_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497696
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 CONF223_orca
B	1.041888	-1.381346	-0.197029
F	0.718988	-2.510280	0.558092
F	-0.146804	-0.631659	-0.446479
F	1.906411	-0.560926	0.573158
O	1.585151	-1.688168	-1.493175
H	2.435940	-2.127867	-1.463340
H	1.915647	1.488191	-0.045655
H	1.006068	-0.003969	2.478398
O	1.485561	2.329110	-0.242185
H	0.569887	2.141173	-1.409274
O	-2.679477	-0.944987	0.167956
H	-3.167166	-1.602891	-0.332739
H	0.854601	2.467689	0.499042
H	-1.749100	-1.022671	-0.112934
O	0.241636	0.332148	2.959561
H	-0.396862	-0.418078	2.962410
O	0.637614	-0.084315	-3.379015
H	-0.024408	-0.600085	-3.842598
H	1.069679	-0.705467	-2.741297
O	-1.419052	-1.790629	2.683569
H	-2.048989	-1.523940	1.998453
H	-0.812873	-2.385571	2.229884
O	-2.172247	1.801090	-0.573317
H	-1.748231	2.061486	0.269615
H	-2.557421	0.926035	-0.398151
O	-0.169256	1.955924	-2.109258
H	0.096340	1.112153	-2.630449
H	-1.037186	1.822606	-1.561803
O	-0.527605	2.366835	1.588928
H	-0.663616	3.094104	2.200559
H	-0.289819	1.562414	2.148243

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	1.427321
B1	F4	1.419041
B1	F2	1.396053
B1	O5	1.438495
O5	H6	0.958158
H7	O9	0.964750
H8	O15	0.963768
O9	H13	0.983225
H10	O26	1.034711
O11	H14	0.974954
O11	H12	0.959882
O15	H16	0.985153
O17	H19	0.989542
O17	H18	0.958750
O20	H21	0.968157
O20	H22	0.962933
O23	H25	0.971989
O23	H24	0.978841
O26	H28	1.034787
O26	H27	1.026709
O29	H31	1.008201
O29	H30	0.959954

Total SCF energy

	Value	Units
Total Energy	-1010.56162429	Eh
Nuclear Repulsion	1117.97628790	Eh
Electronic Energy	-2128.53791219	Eh
One Electron Energy	-3628.67183290	Eh
Two Electron Energy	1500.13392071	Eh
Potential Energy	-2014.94952536	Eh
Kinetic Energy	1004.38790107	Eh
Virial Ratio	2.00614675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47508	8.76580	-0.70928
y	11.05180	-11.35579	-0.30400
z	-0.53865	-0.38061	-0.91925
μ [Debye]			3.05070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56162429	Eh
Dispersion correction	-0.01368418	Eh
Final Single Point Energy	-1010.46127998	Eh
Nuclear Repulsion	1117.9762879	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF223_orca
B	1.045337	-1.378725	-0.198323
F	0.723701	-2.504778	0.560067
F	-0.145935	-0.635186	-0.445703
F	1.909262	-0.553650	0.568460
O	1.587192	-1.686825	-1.494099
H	2.437171	-2.128273	-1.463031
H	1.911827	1.482032	-0.047485
H	1.003924	-0.004853	2.489091
O	1.485957	2.326202	-0.242582
H	0.572501	2.135924	-1.410976
O	-2.678609	-0.948150	0.172793
H	-3.173993	-1.598989	-0.328565
H	0.856383	2.466021	0.499190
H	-1.752497	-1.019763	-0.122136
O	0.235871	0.331860	2.962882
H	-0.400870	-0.419514	2.965415
O	0.637237	-0.084575	-3.382016
H	-0.024525	-0.604127	-3.842533
H	1.072188	-0.702055	-2.741624
O	-1.418024	-1.797172	2.685019
H	-2.049197	-1.525989	2.003160
H	-0.810606	-2.386766	2.226527
O	-2.173010	1.803726	-0.573094
H	-1.747320	2.063508	0.269086
H	-2.559625	0.930416	-0.396475
O	-0.168552	1.955634	-2.110625
H	0.095468	1.115945	-2.639340
H	-1.036304	1.821654	-1.563450
O	-0.527793	2.367487	1.589679
H	-0.661748	3.094659	2.201311
H	-0.290102	1.562446	2.148572

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	1.425895
B1	F4	1.419532
B1	F2	1.395206
B1	O5	1.437904
O5	H6	0.958283
H7	O9	0.965428
H8	O15	0.963202
O9	H13	0.982923
H10	O26	1.034975
O11	H14	0.974574
O11	H12	0.959352
O15	H16	0.984890
O17	H19	0.990235
O17	H18	0.959135
O20	H21	0.967911
O20	H22	0.962701
O23	H25	0.971255
O23	H24	0.978757
O26	H28	1.034575
O26	H27	1.026803
O29	H31	1.008439
O29	H30	0.959592

Total SCF energy

	Value	Units
Total Energy	-1010.56160772	Eh
Nuclear Repulsion	1117.73620179	Eh
Electronic Energy	-2128.29780952	Eh
One Electron Energy	-3628.19962483	Eh
Two Electron Energy	1499.90181531	Eh
Potential Energy	-2014.95409281	Eh
Kinetic Energy	1004.39248508	Eh
Virial Ratio	2.00614214

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.50382	8.79002	-0.71381
y	11.03475	-11.33183	-0.29708
z	-0.53883	-0.38997	-0.92879
μ [Debye]			3.07172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56160772	Eh
Dispersion correction	-0.01367416	Eh
Final Single Point Energy	-1010.46134663	Eh
Nuclear Repulsion	1117.73620179	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF223_orca
B	1.050762	-1.372843	-0.201427
F	0.736182	-2.495375	0.563177
F	-0.145336	-0.639783	-0.445909
F	1.914333	-0.539202	0.558068
O	1.591171	-1.683056	-1.496584
H	2.439728	-2.127395	-1.463198
H	1.902529	1.466383	-0.049708
H	0.999686	-0.005923	2.508431
O	1.487526	2.317020	-0.244935
H	0.573194	2.135497	-1.413059
O	-2.680917	-0.947032	0.175463
H	-3.183204	-1.594968	-0.321619
H	0.859450	2.463098	0.496414
H	-1.756122	-1.021591	-0.120683
O	0.224821	0.331066	2.969781
H	-0.408601	-0.422792	2.970956
O	0.637743	-0.085580	-3.388567
H	-0.024444	-0.608846	-3.845001
H	1.075789	-0.700167	-2.746476
O	-1.417510	-1.807311	2.685811
H	-2.048846	-1.531963	2.006134
H	-0.806023	-2.388623	2.222539
O	-2.173198	1.810786	-0.572749
H	-1.744575	2.069406	0.268268
H	-2.563642	0.940844	-0.393368
O	-0.166876	1.953212	-2.114115
H	0.096527	1.112604	-2.641304
H	-1.036507	1.825629	-1.569928
O	-0.526963	2.367902	1.590822
H	-0.658593	3.095367	2.202123
H	-0.292765	1.561783	2.149883

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	1.424008
B1	F4	1.420403
B1	F2	1.394151
B1	O5	1.437256
O5	H6	0.958437
H7	O9	0.966398
H8	O15	0.962716
O9	H13	0.982556
H10	O26	1.035573
O11	H14	0.973913
O11	H12	0.958751
O15	H16	0.984645
O17	H19	0.990900
O17	H18	0.959495
O20	H21	0.967658
O20	H22	0.962528
O23	H25	0.970270
O23	H24	0.978730
O26	H28	1.033767
O26	H27	1.026612
O29	H31	1.008576
O29	H30	0.959281

Total SCF energy

	Value	Units
Total Energy	-1010.56155591	Eh
Nuclear Repulsion	1117.33330876	Eh
Electronic Energy	-2127.89486466	Eh
One Electron Energy	-3627.39938778	Eh
Two Electron Energy	1499.50452312	Eh
Potential Energy	-2014.95825946	Eh
Kinetic Energy	1004.39670356	Eh
Virial Ratio	2.00613787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.56105	8.83564	-0.72541
y	10.98536	-11.28626	-0.30090
z	-0.50442	-0.41108	-0.91550
μ [Debye]			3.06590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56155591	Eh
Dispersion correction	-0.01365932	Eh
Final Single Point Energy	-1010.46140238	Eh
Nuclear Repulsion	1117.33330876	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF223_orca
B	1.054928	-1.368447	-0.203800
F	0.748204	-2.490141	0.564941
F	-0.143408	-0.640137	-0.445914
F	1.919563	-0.530520	0.551031
O	1.594613	-1.679310	-1.499012
H	2.441611	-2.126564	-1.464557
H	1.897018	1.457049	-0.051352
H	0.996125	-0.005094	2.524205
O	1.487987	2.310661	-0.247454
H	0.575675	2.129360	-1.414442
O	-2.683762	-0.944282	0.179449
H	-3.190364	-1.590920	-0.314878
H	0.861214	2.460279	0.493917
H	-1.759805	-1.021200	-0.117952
O	0.215375	0.330689	2.976480
H	-0.415397	-0.425401	2.974737
O	0.637469	-0.086831	-3.392739
H	-0.024702	-0.612220	-3.846577
H	1.077731	-0.700163	-2.751279
O	-1.416159	-1.814834	2.685056
H	-2.049300	-1.539949	2.006950
H	-0.801676	-2.390791	2.218945
O	-2.173370	1.818015	-0.572951
H	-1.742856	2.075340	0.267546
H	-2.566473	0.949702	-0.392394
O	-0.165603	1.951318	-2.116038
H	0.095895	1.112557	-2.647286
H	-1.033668	1.823760	-1.571832
O	-0.527068	2.368126	1.591931
H	-0.657344	3.096411	2.202686
H	-0.297126	1.561705	2.151865

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	1.423047
B1	F4	1.421086
B1	F2	1.394001
B1	O5	1.437174
O5	H6	0.958451
H7	O9	0.966652
H8	O15	0.962743
O9	H13	0.982273
H10	O26	1.036064
O11	H14	0.973684
O11	H12	0.958721
O15	H16	0.984657
O17	H19	0.990696
O17	H18	0.959413
O20	H21	0.967604
O20	H22	0.962588
O23	H25	0.970102
O23	H24	0.978772
O26	H28	1.032457
O26	H27	1.026706
O29	H31	1.008322
O29	H30	0.959371

Total SCF energy

	Value	Units
Total Energy	-1010.56145394	Eh
Nuclear Repulsion	1116.91441389	Eh
Electronic Energy	-2127.47586782	Eh
One Electron Energy	-3626.56621371	Eh
Two Electron Energy	1499.09034588	Eh
Potential Energy	-2014.95732459	Eh
Kinetic Energy	1004.39587065	Eh
Virial Ratio	2.00613860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.61511	8.87809	-0.73702
y	10.94204	-11.25187	-0.30984
z	-0.48321	-0.42549	-0.90870
μ [Debye]			3.07645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56145394	Eh
Dispersion correction	-0.01364686	Eh
Final Single Point Energy	-1010.46142752	Eh
Nuclear Repulsion	1116.91441389	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF223_orca
B	1.059904	-1.363651	-0.205785
F	0.761137	-2.486893	0.564724
F	-0.139443	-0.637219	-0.445220
F	1.924622	-0.523548	0.547542
O	1.598534	-1.673843	-1.502207
H	2.442934	-2.125828	-1.467808
H	1.892419	1.446858	-0.052849
H	0.991580	-0.001720	2.541811
O	1.487495	2.301858	-0.250905
H	0.577090	2.124623	-1.414751
O	-2.687701	-0.941715	0.189030
H	-3.198200	-1.584681	-0.306610
H	0.863099	2.455526	0.491286
H	-1.766172	-1.017112	-0.115977
O	0.204173	0.330322	2.985317
H	-0.423348	-0.428736	2.977594
O	0.636873	-0.089259	-3.398110
H	-0.025894	-0.616297	-3.848556
H	1.079885	-0.701423	-2.758379
O	-1.412228	-1.824261	2.682667
H	-2.048717	-1.550512	2.007019
H	-0.794402	-2.393673	2.212523
O	-2.172248	1.825164	-0.573505
H	-1.741072	2.082700	0.266669
H	-2.566134	0.957260	-0.391905
O	-0.162822	1.948705	-2.119809
H	0.095833	1.106570	-2.646893
H	-1.031941	1.828243	-1.578687
O	-0.528292	2.368826	1.593216
H	-0.657720	3.098735	2.202625
H	-0.303899	1.563164	2.155253

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	1.422486
B1	F4	1.421623
B1	F2	1.394496
B1	O5	1.437724
O5	H6	0.958376
H7	O9	0.966548
H8	O15	0.962787
O9	H13	0.982004
H10	O26	1.037075
O11	H14	0.973617
O11	H12	0.958996
O15	H16	0.984892
O17	H19	0.990081
O17	H18	0.959130
O20	H21	0.967759
O20	H22	0.962795
O23	H25	0.970248
O23	H24	0.978841
O26	H28	1.030870
O26	H27	1.026602
O29	H31	1.007635
O29	H30	0.959634

Total SCF energy

	Value	Units
Total Energy	-1010.56133288	Eh
Nuclear Repulsion	1116.42542523	Eh
Electronic Energy	-2126.98675811	Eh
One Electron Energy	-3625.59594468	Eh
Two Electron Energy	1498.60918657	Eh
Potential Energy	-2014.95448565	Eh
Kinetic Energy	1004.39315277	Eh
Virial Ratio	2.00614120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.68023	8.92800	-0.75223
y	10.90678	-11.21408	-0.30730
z	-0.47164	-0.43684	-0.90848
μ [Debye]			3.09809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56133288	Eh
Dispersion correction	-0.01363411	Eh
Final Single Point Energy	-1010.46143628	Eh
Nuclear Repulsion	1116.42542523	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF223_orca
B	1.059694	-1.363946	-0.204757
F	0.758727	-2.489717	0.561805
F	-0.138797	-0.635314	-0.444661
F	1.922775	-0.526377	0.552619
O	1.598609	-1.672414	-1.501954
H	2.442057	-2.126196	-1.468785
H	1.894400	1.447415	-0.051821
H	0.991076	0.000857	2.541552
O	1.486849	2.300783	-0.250982
H	0.578915	2.122559	-1.414296
O	-2.689384	-0.939440	0.189944
H	-3.195828	-1.584454	-0.307170
H	0.862227	2.454301	0.491067
H	-1.766536	-1.017718	-0.108994
O	0.203456	0.330634	2.985868
H	-0.422440	-0.429920	2.977009
O	0.635373	-0.090058	-3.397926
H	-0.027535	-0.617897	-3.847278
H	1.079451	-0.700707	-2.757503
O	-1.409460	-1.825025	2.680228
H	-2.045860	-1.551382	2.004287
H	-0.790978	-2.393625	2.210056
O	-2.172231	1.825629	-0.574348
H	-1.741270	2.083581	0.265804
H	-2.567318	0.958487	-0.391699
O	-0.161815	1.949603	-2.120114
H	0.096132	1.109041	-2.650428
H	-1.029651	1.826154	-1.578236
O	-0.529664	2.369870	1.592876
H	-0.659337	3.099437	2.202623
H	-0.306289	1.564024	2.154534

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	1.422968
B1	F4	1.421284
B1	F2	1.394833
B1	O5	1.438159
O5	H6	0.958344
H7	O9	0.966437
H8	O15	0.962556
O9	H13	0.982017
H10	O26	1.037677
O11	H14	0.973211
O11	H12	0.958984
O15	H16	0.985021
O17	H19	0.990070
O17	H18	0.959155
O20	H21	0.967875
O20	H22	0.962750
O23	H25	0.970252
O23	H24	0.978837
O26	H28	1.030539
O26	H27	1.026798
O29	H31	1.007345
O29	H30	0.959622

Total SCF energy

	Value	Units
Total Energy	-1010.56134891	Eh
Nuclear Repulsion	1116.45044184	Eh
Electronic Energy	-2127.01179075	Eh
One Electron Energy	-3625.64275037	Eh
Two Electron Energy	1498.63095961	Eh
Potential Energy	-2014.95405300	Eh
Kinetic Energy	1004.39270409	Eh
Virial Ratio	2.00614167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.66551	8.92460	-0.74090
y	10.91158	-11.21877	-0.30720
z	-0.47811	-0.42978	-0.90790
μ [Debye]			3.07923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56134891	Eh
Dispersion correction	-0.01363647	Eh
Final Single Point Energy	-1010.46143743	Eh
Nuclear Repulsion	1116.45044184	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF223_orca
B	1.059694	-1.363946	-0.204757
F	0.758727	-2.489717	0.561805
F	-0.138797	-0.635314	-0.444661
F	1.922775	-0.526377	0.552619
O	1.598609	-1.672414	-1.501954
H	2.442057	-2.126196	-1.468785
H	1.894400	1.447415	-0.051821
H	0.991076	0.000857	2.541552
O	1.486849	2.300783	-0.250982
H	0.578915	2.122559	-1.414296
O	-2.689384	-0.939440	0.189944
H	-3.195828	-1.584454	-0.307170
H	0.862227	2.454301	0.491067
H	-1.766536	-1.017718	-0.108994
O	0.203456	0.330634	2.985868
H	-0.422440	-0.429920	2.977009
O	0.635373	-0.090058	-3.397926
H	-0.027535	-0.617897	-3.847278
H	1.079451	-0.700707	-2.757503
O	-1.409460	-1.825025	2.680228
H	-2.045860	-1.551382	2.004287
H	-0.790978	-2.393625	2.210056
O	-2.172231	1.825629	-0.574348
H	-1.741270	2.083581	0.265804
H	-2.567318	0.958487	-0.391699
O	-0.161815	1.949603	-2.120114
H	0.096132	1.109041	-2.650428
H	-1.029651	1.826154	-1.578236
O	-0.529664	2.369870	1.592876
H	-0.659337	3.099437	2.202623
H	-0.306289	1.564024	2.154534

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	1.422968
B1	F4	1.421284
B1	F2	1.394833
B1	O5	1.438159
O5	H6	0.958344
H7	O9	0.966437
H8	O15	0.962556
O9	H13	0.982017
H10	O26	1.037677
O11	H14	0.973211
O11	H12	0.958984
O15	H16	0.985021
O17	H19	0.990070
O17	H18	0.959155
O20	H21	0.967875
O20	H22	0.962750
O23	H25	0.970252
O23	H24	0.978837
O26	H28	1.030539
O26	H27	1.026798
O29	H31	1.007345
O29	H30	0.959622

Total SCF energy

	Value	Units
Total Energy	-1010.56135037	Eh
Nuclear Repulsion	1116.45044184	Eh
Electronic Energy	-2127.01179221	Eh
One Electron Energy	-3625.64288709	Eh
Two Electron Energy	1498.63109488	Eh
Potential Energy	-2014.95412721	Eh
Kinetic Energy	1004.39277684	Eh
Virial Ratio	2.00614159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.66551	8.92451	-0.74099
y	10.91158	-11.21870	-0.30713
z	-0.47811	-0.42986	-0.90798
μ [Debye]			3.07948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56135037	Eh
Dispersion correction	-0.01363647	Eh
Final Single Point Energy	-1010.46143889	Eh
Nuclear Repulsion	1116.45044184	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