/9H2O/7H2O-OH-H3O-BF3/gas CONF99

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF99_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497772
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 CONF99_orca
B	0.653314	-0.950476	1.198288
F	-0.214487	-0.890745	0.103211
F	0.135660	-1.844448	2.156515
F	1.893063	-1.427463	0.733321
O	0.770521	0.394568	1.762765
H	0.907227	0.364447	2.712012
H	-0.638931	1.505569	1.109390
H	-0.852126	-0.631973	-2.448544
O	-1.334724	1.981021	0.621041
H	-0.833111	2.220440	-0.798985
O	-2.715123	-2.046449	1.666151
H	-1.756338	-2.164885	1.719868
H	-2.043713	1.326850	0.492512
H	-2.981084	-1.789049	2.551065
O	-1.591126	-0.015850	-2.509282
H	-2.158928	-0.208354	-1.738000
O	2.883318	1.689932	0.526596
H	3.585029	1.038816	0.588484
H	2.141890	1.298313	1.028179
O	-3.130545	-0.113971	-0.161711
H	-2.981040	-0.856476	0.470156
H	-4.080652	-0.033995	-0.265820
O	1.852416	1.693573	-1.939623
H	1.876171	0.744001	-2.167470
H	2.298530	1.771130	-1.060183
O	-0.547867	2.214708	-1.786725
H	0.504896	2.050140	-1.848319
H	-0.990702	1.384281	-2.177038
O	1.581385	-1.051634	-2.265698
H	2.165276	-1.634370	-2.752566
H	1.609785	-1.342040	-1.345049

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	F2	1.398513
B1	O5	1.463392
B1	F4	1.407369
B1	F3	1.409025
O5	H6	0.959513
H7	O9	0.973996
H8	O15	0.964063
O9	H13	0.973203
H10	O26	1.028118
O11	H12	0.967565
O11	H14	0.959199
O15	H16	0.976900
O17	H18	0.959260
O17	H19	0.977070
O20	H22	0.959134
O20	H21	0.986368
O23	H25	0.989165
O23	H24	0.976814
O26	H28	1.018850
O26	H27	1.067327
O29	H31	0.965783
O29	H30	0.957889

Total SCF energy

	Value	Units
Total Energy	-1010.55911790	Eh
Nuclear Repulsion	1107.86693164	Eh
Electronic Energy	-2118.42604954	Eh
One Electron Energy	-3608.90990809	Eh
Two Electron Energy	1490.48385855	Eh
Potential Energy	-2014.96857047	Eh
Kinetic Energy	1004.40945257	Eh
Virial Ratio	2.00612267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26589	5.78071	-0.48518
y	9.86599	-10.73710	-0.87111
z	-9.21273	9.77903	0.56630
μ [Debye]			2.91470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5591179	Eh
Dispersion correction	-0.01356284	Eh
Final Single Point Energy	-1010.46075246	Eh
Nuclear Repulsion	1107.86693164	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF99_orca
B	0.651458	-0.953989	1.198684
F	-0.218356	-0.895819	0.105665
F	0.135696	-1.846379	2.158829
F	1.890986	-1.430546	0.732940
O	0.769800	0.393183	1.760354
H	0.907650	0.366287	2.709764
H	-0.639874	1.505112	1.109792
H	-0.852177	-0.634424	-2.448099
O	-1.335215	1.981367	0.621551
H	-0.829457	2.217144	-0.797643
O	-2.714022	-2.044261	1.666181
H	-1.755427	-2.164477	1.718939
H	-2.044691	1.327614	0.493154
H	-2.977582	-1.785675	2.551359
O	-1.590848	-0.017918	-2.510344
H	-2.159709	-0.209714	-1.739643
O	2.882751	1.689968	0.526105
H	3.584807	1.039044	0.589491
H	2.140497	1.296876	1.025320
O	-3.131456	-0.113468	-0.161599
H	-2.982129	-0.855015	0.471746
H	-4.081395	-0.030639	-0.264672
O	1.853739	1.696272	-1.939128
H	1.878633	0.746556	-2.165950
H	2.297939	1.774212	-1.058371
O	-0.547661	2.211921	-1.786249
H	0.505684	2.050611	-1.852180
H	-0.990780	1.381779	-2.176589
O	1.580876	-1.049367	-2.265932
H	2.168000	-1.629711	-2.753047
H	1.610242	-1.340942	-1.345907

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	F2	1.398088
B1	O5	1.464360
B1	F4	1.407286
B1	F3	1.408634
O5	H6	0.959742
H7	O9	0.974011
H8	O15	0.964152
O9	H13	0.973260
H10	O26	1.027997
O11	H12	0.967543
O11	H14	0.959099
O15	H16	0.976918
O17	H18	0.959480
O17	H19	0.977076
O20	H22	0.959098
O20	H21	0.986568
O23	H25	0.989506
O23	H24	0.976744
O26	H28	1.018752
O26	H27	1.067663
O29	H31	0.965569
O29	H30	0.958538

Total SCF energy

	Value	Units
Total Energy	-1010.55910596	Eh
Nuclear Repulsion	1107.81295667	Eh
Electronic Energy	-2118.37206264	Eh
One Electron Energy	-3608.79972943	Eh
Two Electron Energy	1490.42766680	Eh
Potential Energy	-2014.96628410	Eh
Kinetic Energy	1004.40717813	Eh
Virial Ratio	2.00612493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24390	5.76775	-0.47615
y	9.90016	-10.76577	-0.86561
z	-9.22181	9.78692	0.56511
μ [Debye]			2.89291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55910596	Eh
Dispersion correction	-0.01356228	Eh
Final Single Point Energy	-1010.46076511	Eh
Nuclear Repulsion	1107.81295667	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF99_orca
B	0.644078	-0.967468	1.199456
F	-0.233900	-0.914492	0.114677
F	0.135184	-1.853463	2.166937
F	1.882035	-1.443325	0.729708
O	0.767477	0.387151	1.751309
H	0.909800	0.371667	2.700934
H	-0.639711	1.500649	1.107676
H	-0.853506	-0.646122	-2.446797
O	-1.334676	1.981484	0.623214
H	-0.835151	2.212084	-0.799267
O	-2.711867	-2.034622	1.667423
H	-1.753848	-2.162423	1.713482
H	-2.046810	1.330161	0.495750
H	-2.963421	-1.770425	2.554344
O	-1.589978	-0.027044	-2.513216
H	-2.162163	-0.215867	-1.744280
O	2.878026	1.690028	0.523582
H	3.583595	1.042629	0.593100
H	2.134370	1.290039	1.015633
O	-3.135459	-0.109501	-0.159415
H	-2.985710	-0.849768	0.476405
H	-4.084833	-0.018168	-0.259434
O	1.859418	1.708392	-1.938780
H	1.885705	0.759188	-2.166485
H	2.304729	1.782650	-1.056881
O	-0.545762	2.200314	-1.785321
H	0.510575	2.049056	-1.843783
H	-0.984427	1.369050	-2.177532
O	1.582223	-1.038700	-2.265733
H	2.178958	-1.610924	-2.754020
H	1.613009	-1.336669	-1.348237

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	F2	1.396566
B1	O5	1.467911
B1	F4	1.406997
B1	F3	1.407118
O5	H6	0.960356
H7	O9	0.974106
H8	O15	0.964396
O9	H13	0.973449
H10	O26	1.027710
O11	H12	0.967603
O11	H14	0.959014
O15	H16	0.976889
O17	H18	0.960097
O17	H19	0.977307
O20	H21	0.987262
O20	H22	0.958987
O23	H25	0.990738
O23	H24	0.976488
O26	H28	1.018458
O26	H27	1.068712
O29	H31	0.965159
O29	H30	0.960186

Total SCF energy

	Value	Units
Total Energy	-1010.55902454	Eh
Nuclear Repulsion	1107.71283799	Eh
Electronic Energy	-2118.27186253	Eh
One Electron Energy	-3608.59494454	Eh
Two Electron Energy	1490.32308201	Eh
Potential Energy	-2014.96237639	Eh
Kinetic Energy	1004.40335185	Eh
Virial Ratio	2.00612869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15675	5.71466	-0.44209
y	10.02554	-10.87666	-0.85111
z	-9.24998	9.81122	0.56124
μ [Debye]			2.82452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55902454	Eh
Dispersion correction	-0.01356241	Eh
Final Single Point Energy	-1010.46073151	Eh
Nuclear Repulsion	1107.71283799	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF99_orca
B	0.644513	-0.965974	1.198290
F	-0.233157	-0.911892	0.113042
F	0.134913	-1.852459	2.165039
F	1.881959	-1.442620	0.727878
O	0.767837	0.387220	1.751995
H	0.909688	0.369516	2.701235
H	-0.639856	1.499635	1.108186
H	-0.853248	-0.646384	-2.446657
O	-1.334529	1.980258	0.622983
H	-0.831309	2.210687	-0.798187
O	-2.714045	-2.034563	1.668780
H	-1.755924	-2.162407	1.712796
H	-2.046483	1.328978	0.494770
H	-2.964093	-1.769156	2.555916
O	-1.589840	-0.027559	-2.511959
H	-2.161393	-0.216865	-1.742823
O	2.877513	1.689269	0.524308
H	3.583718	1.042865	0.592131
H	2.134683	1.288897	1.017489
O	-3.135700	-0.108898	-0.158790
H	-2.985865	-0.849970	0.475802
H	-4.085154	-0.019328	-0.259204
O	1.859189	1.709083	-1.938810
H	1.885670	0.759939	-2.167125
H	2.302990	1.783311	-1.056360
O	-0.545954	2.200850	-1.785400
H	0.510028	2.049568	-1.848761
H	-0.985771	1.369602	-2.176527
O	1.584996	-1.037869	-2.264938
H	2.177832	-1.612187	-2.753543
H	1.614754	-1.335993	-1.347112

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	F2	1.396779
B1	O5	1.467287
B1	F4	1.407036
B1	F3	1.407179
O5	H6	0.959944
H7	O9	0.974162
H8	O15	0.964249
O9	H13	0.973387
H10	O26	1.027674
O11	H12	0.967614
O11	H14	0.959153
O15	H16	0.976770
O17	H18	0.959773
O17	H19	0.977406
O20	H21	0.987089
O20	H22	0.958941
O23	H25	0.990549
O23	H24	0.976577
O26	H28	1.018525
O26	H27	1.068643
O29	H31	0.965488
O29	H30	0.959182

Total SCF energy

	Value	Units
Total Energy	-1010.55908641	Eh
Nuclear Repulsion	1107.82398055	Eh
Electronic Energy	-2118.38306696	Eh
One Electron Energy	-3608.81563003	Eh
Two Electron Energy	1490.43256306	Eh
Potential Energy	-2014.96669990	Eh
Kinetic Energy	1004.40761349	Eh
Virial Ratio	2.00612448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15901	5.71555	-0.44346
y	10.00905	-10.86512	-0.85607
z	-9.24088	9.79969	0.55881
μ [Debye]			2.83246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55908641	Eh
Dispersion correction	-0.01356505	Eh
Final Single Point Energy	-1010.46075094	Eh
Nuclear Repulsion	1107.82398055	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF99_orca
B	0.644815	-0.964027	1.195385
F	-0.232650	-0.907239	0.109413
F	0.134459	-1.851866	2.160693
F	1.881077	-1.442051	0.722861
O	0.769130	0.386064	1.752707
H	0.909899	0.363569	2.701512
H	-0.638884	1.497137	1.107803
H	-0.851957	-0.647831	-2.443887
O	-1.333892	1.976828	0.622042
H	-0.829426	2.209371	-0.798321
O	-2.719289	-2.034140	1.672913
H	-1.761383	-2.163892	1.712979
H	-2.045766	1.325496	0.493736
H	-2.965446	-1.763991	2.559854
O	-1.588934	-0.029911	-2.509938
H	-2.160642	-0.218162	-1.740911
O	2.876137	1.687914	0.525349
H	3.583884	1.043568	0.590181
H	2.133963	1.286406	1.019049
O	-3.136212	-0.108438	-0.158050
H	-2.989379	-0.848628	0.477639
H	-4.085691	-0.018814	-0.258650
O	1.858864	1.710692	-1.939718
H	1.887444	0.761560	-2.168626
H	2.300143	1.785756	-1.056481
O	-0.546258	2.201139	-1.786282
H	0.509512	2.049703	-1.851965
H	-0.986311	1.369188	-2.175649
O	1.589901	-1.036399	-2.263898
H	2.178529	-1.612811	-2.752838
H	1.622320	-1.330650	-1.344487

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	F2	1.397321
B1	O5	1.465881
B1	F4	1.407171
B1	F3	1.407317
O5	H6	0.959454
H7	O9	0.974219
H8	O15	0.964014
O9	H13	0.973376
H10	O26	1.027774
O11	H12	0.967484
O11	H14	0.959290
O15	H16	0.976571
O17	H18	0.959318
O17	H19	0.977635
O20	H21	0.986682
O20	H22	0.958991
O23	H25	0.990187
O23	H24	0.976764
O26	H28	1.018526
O26	H27	1.068596
O29	H31	0.965894
O29	H30	0.958017

Total SCF energy

	Value	Units
Total Energy	-1010.55918490	Eh
Nuclear Repulsion	1108.02453100	Eh
Electronic Energy	-2118.58371590	Eh
One Electron Energy	-3609.21230984	Eh
Two Electron Energy	1490.62859394	Eh
Potential Energy	-2014.97107006	Eh
Kinetic Energy	1004.41188517	Eh
Virial Ratio	2.00612030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15724	5.71316	-0.44408
y	9.99492	-10.84905	-0.85413
z	-9.20892	9.77211	0.56319
μ [Debye]			2.83490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5591849	Eh
Dispersion correction	-0.01357066	Eh
Final Single Point Energy	-1010.46076524	Eh
Nuclear Repulsion	1108.024531	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF99_orca
B	0.643013	-0.966870	1.193454
F	-0.236293	-0.909186	0.109150
F	0.134204	-1.854779	2.159215
F	1.878617	-1.444796	0.718556
O	0.769310	0.383142	1.750769
H	0.910483	0.360402	2.699665
H	-0.638714	1.494902	1.107326
H	-0.850950	-0.651015	-2.441002
O	-1.333465	1.975352	0.622019
H	-0.829472	2.206847	-0.798592
O	-2.722952	-2.030603	1.676489
H	-1.765491	-2.164698	1.712612
H	-2.045732	1.324496	0.493006
H	-2.963421	-1.756649	2.563844
O	-1.588166	-0.033517	-2.508933
H	-2.160731	-0.220969	-1.740441
O	2.873557	1.687737	0.525346
H	3.583887	1.046048	0.589731
H	2.132642	1.283394	1.018749
O	-3.138246	-0.106313	-0.156500
H	-2.991338	-0.846900	0.478752
H	-4.087732	-0.015903	-0.256436
O	1.859765	1.714859	-1.940537
H	1.889875	0.766244	-2.171270
H	2.300784	1.788210	-1.056916
O	-0.546448	2.198681	-1.786575
H	0.510005	2.049959	-1.852564
H	-0.985190	1.366077	-2.175694
O	1.595682	-1.031837	-2.262422
H	2.182783	-1.609015	-2.752864
H	1.627684	-1.327780	-1.343558

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	F2	1.397219
B1	O5	1.465975
B1	F4	1.407359
B1	F3	1.407112
O5	H6	0.959610
H7	O9	0.974184
H8	O15	0.964057
O9	H13	0.973438
H10	O26	1.027755
O11	H12	0.967480
O11	H14	0.959310
O15	H16	0.976498
O17	H18	0.959416
O17	H19	0.977699
O20	H21	0.986710
O20	H22	0.959002
O23	H25	0.990285
O23	H24	0.976737
O26	H28	1.018400
O26	H27	1.068909
O29	H31	0.965877
O29	H30	0.958309

Total SCF energy

	Value	Units
Total Energy	-1010.55920095	Eh
Nuclear Repulsion	1108.04551875	Eh
Electronic Energy	-2118.60471970	Eh
One Electron Energy	-3609.25573246	Eh
Two Electron Energy	1490.65101277	Eh
Potential Energy	-2014.97040922	Eh
Kinetic Energy	1004.41120827	Eh
Virial Ratio	2.00612099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.13386	5.69770	-0.43616
y	10.01680	-10.87131	-0.85451
z	-9.19509	9.75730	0.56222
μ [Debye]			2.82644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55920095	Eh
Dispersion correction	-0.01357176	Eh
Final Single Point Energy	-1010.46076545	Eh
Nuclear Repulsion	1108.04551875	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF99_orca
B	0.643013	-0.966870	1.193454
F	-0.236293	-0.909186	0.109150
F	0.134204	-1.854779	2.159215
F	1.878617	-1.444796	0.718556
O	0.769310	0.383142	1.750769
H	0.910483	0.360402	2.699665
H	-0.638714	1.494902	1.107326
H	-0.850950	-0.651015	-2.441002
O	-1.333465	1.975352	0.622019
H	-0.829472	2.206847	-0.798592
O	-2.722952	-2.030603	1.676489
H	-1.765491	-2.164698	1.712612
H	-2.045732	1.324496	0.493006
H	-2.963421	-1.756649	2.563844
O	-1.588166	-0.033517	-2.508933
H	-2.160731	-0.220969	-1.740441
O	2.873557	1.687737	0.525346
H	3.583887	1.046048	0.589731
H	2.132642	1.283394	1.018749
O	-3.138246	-0.106313	-0.156500
H	-2.991338	-0.846900	0.478752
H	-4.087732	-0.015903	-0.256436
O	1.859765	1.714859	-1.940537
H	1.889875	0.766244	-2.171270
H	2.300784	1.788210	-1.056916
O	-0.546448	2.198681	-1.786575
H	0.510005	2.049959	-1.852564
H	-0.985190	1.366077	-2.175694
O	1.595682	-1.031837	-2.262422
H	2.182783	-1.609015	-2.752864
H	1.627684	-1.327780	-1.343558

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	F2	1.397219
B1	O5	1.465975
B1	F4	1.407359
B1	F3	1.407112
O5	H6	0.959610
H7	O9	0.974184
H8	O15	0.964057
O9	H13	0.973438
H10	O26	1.027755
O11	H12	0.967480
O11	H14	0.959310
O15	H16	0.976498
O17	H18	0.959416
O17	H19	0.977699
O20	H21	0.986710
O20	H22	0.959002
O23	H25	0.990285
O23	H24	0.976737
O26	H28	1.018400
O26	H27	1.068909
O29	H31	0.965877
O29	H30	0.958309

Total SCF energy

	Value	Units
Total Energy	-1010.55919831	Eh
Nuclear Repulsion	1108.04551875	Eh
Electronic Energy	-2118.60471706	Eh
One Electron Energy	-3609.25555596	Eh
Two Electron Energy	1490.65083890	Eh
Potential Energy	-2014.97023978	Eh
Kinetic Energy	1004.41104147	Eh
Virial Ratio	2.00612116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.13386	5.69765	-0.43621
y	10.01680	-10.87121	-0.85441
z	-9.19509	9.75739	0.56230
μ [Debye]			2.82641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55919831	Eh
Dispersion correction	-0.01357176	Eh
Final Single Point Energy	-1010.46076281	Eh
Nuclear Repulsion	1108.04551875	Eh

Report data

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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