/7H2O/7H2O-BF3/gas CONF10

Title:	/7H2O/7H2O-BF3/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496463
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF10_orca
O	0.369663	2.303381	0.205787
H	0.751722	1.942047	1.130134
H	1.075249	2.109365	-0.489679
H	1.906804	0.621368	1.861978
O	2.730304	-0.431566	0.844004
H	2.153652	-1.135394	0.504735
O	-1.479179	0.755966	-0.497056
H	-0.446046	1.716834	-0.046473
H	2.964715	0.088451	0.067821
H	-2.299310	1.170842	-0.777289
O	1.311987	1.308216	2.266642
H	0.586062	0.805213	2.653030
O	1.015901	-2.298980	-0.562576
H	1.183201	-3.243096	-0.588979
H	0.078374	-2.190660	-0.322157
O	2.107014	1.478595	-1.509751
H	2.525850	2.044990	-2.161164
H	1.583087	0.782708	-2.004683
O	0.614309	-0.356781	-2.572517
H	-0.272067	-0.140032	-2.256744
H	0.842178	-1.168958	-2.088513
B	-1.777491	-0.412783	0.382697
F	-1.621774	-1.601582	-0.374446
F	-0.821597	-0.440142	1.401454
F	-3.056224	-0.317943	0.874554

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	H2	1.063461
O1	H8	1.035883
O1	H3	1.009538
H4	O11	0.994646
O5	H9	0.963237
O5	H6	0.971084
O7	H10	0.960868
O7	B22	1.492960
O11	H12	0.963989
O13	H14	0.959188
O13	H15	0.973905
O16	H17	0.959461
O16	H18	1.001856
O19	H20	0.965585
O19	H21	0.972531
B22	F24	1.397264
B22	F25	1.373345
B22	F23	1.418011

Total SCF energy

	Value	Units
Total Energy	-857.98446880	Eh
Nuclear Repulsion	826.93423827	Eh
Electronic Energy	-1684.91870707	Eh
One Electron Energy	-2837.20337126	Eh
Two Electron Energy	1152.28466419	Eh
Potential Energy	-1710.75196117	Eh
Kinetic Energy	852.76749237	Eh
Virial Ratio	2.00611770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.60295	-17.31235	1.29059
y	5.81857	-5.50322	0.31535
z	-6.64222	5.19642	-1.44580
μ [Debye]			4.99087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9844688	Eh
Dispersion correction	-0.01066911	Eh
Final Single Point Energy	-857.90198869	Eh
Nuclear Repulsion	826.93423827	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF10_orca
O	0.369570	2.303457	0.205812
H	0.752893	1.942760	1.129755
H	1.074674	2.109640	-0.490189
H	1.905583	0.619939	1.862031
O	2.731071	-0.431923	0.843958
H	2.153297	-1.134974	0.504938
O	-1.478980	0.755994	-0.496759
H	-0.445990	1.716499	-0.045706
H	2.963965	0.089130	0.068068
H	-2.299139	1.171077	-0.776941
O	1.312246	1.308097	2.266540
H	0.586002	0.806430	2.654284
O	1.016273	-2.299188	-0.562192
H	1.182853	-3.243387	-0.590174
H	0.078781	-2.190600	-0.322027
O	2.106708	1.478605	-1.509748
H	2.525995	2.044774	-2.160946
H	1.582723	0.783106	-2.005117
O	0.615301	-0.357449	-2.572586
H	-0.271781	-0.139735	-2.259507
H	0.841001	-1.169450	-2.087457
B	-1.777374	-0.412864	0.382888
F	-1.621277	-1.601551	-0.374367
F	-0.821730	-0.440014	1.401890
F	-3.056278	-0.318316	0.874361

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	H2	1.063348
O1	H8	1.035818
O1	H3	1.009532
H4	O11	0.994604
O5	H9	0.963193
O5	H6	0.971101
O7	H10	0.960967
O7	B22	1.492999
O11	H12	0.964078
O13	H14	0.959189
O13	H15	0.973839
O16	H17	0.959379
O16	H18	1.001833
O19	H20	0.965574
O19	H21	0.972438
B22	F24	1.397268
B22	F25	1.373346
B22	F23	1.418019

Total SCF energy

	Value	Units
Total Energy	-857.98444412	Eh
Nuclear Repulsion	826.90964592	Eh
Electronic Energy	-1684.89409004	Eh
One Electron Energy	-2837.15393677	Eh
Two Electron Energy	1152.25984672	Eh
Potential Energy	-1710.75227197	Eh
Kinetic Energy	852.76782785	Eh
Virial Ratio	2.00611728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59817	-17.31224	1.28593
y	5.82140	-5.50333	0.31807
z	-6.64436	5.19675	-1.44761
μ [Debye]			4.98760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98444412	Eh
Dispersion correction	-0.01066824	Eh
Final Single Point Energy	-857.90198238	Eh
Nuclear Repulsion	826.90964592	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF10_orca
O	0.369446	2.303499	0.205884
H	0.751880	1.942459	1.130019
H	1.074965	2.109602	-0.489664
H	1.906223	0.620957	1.862157
O	2.730397	-0.431833	0.844196
H	2.153535	-1.135476	0.504895
O	-1.479048	0.756108	-0.496807
H	-0.446170	1.716869	-0.046362
H	2.964341	0.088602	0.068195
H	-2.299261	1.171225	-0.776713
O	1.312024	1.308335	2.266755
H	0.586229	0.805845	2.654198
O	1.015935	-2.299077	-0.562786
H	1.182894	-3.243226	-0.590116
H	0.078600	-2.190694	-0.321931
O	2.106382	1.478791	-1.509882
H	2.525613	2.044739	-2.161322
H	1.583345	0.782330	-2.004923
O	0.615198	-0.357428	-2.572936
H	-0.271639	-0.139882	-2.259137
H	0.841536	-1.169329	-2.087844
B	-1.777242	-0.412759	0.382907
F	-1.621219	-1.601485	-0.374315
F	-0.821486	-0.439842	1.401798
F	-3.056092	-0.318273	0.874542

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	H2	1.063311
O1	H8	1.035853
O1	H3	1.009525
H4	O11	0.994616
O5	H9	0.963203
O5	H6	0.971086
O7	H10	0.960947
O7	B22	1.493006
O11	H12	0.964047
O13	H14	0.959187
O13	H15	0.973835
O16	H17	0.959388
O16	H18	1.001844
O19	H20	0.965544
O19	H21	0.972485
B22	F24	1.397262
B22	F25	1.373350
B22	F23	1.418026

Total SCF energy

	Value	Units
Total Energy	-857.98445542	Eh
Nuclear Repulsion	826.91844532	Eh
Electronic Energy	-1684.90290074	Eh
One Electron Energy	-2837.17328574	Eh
Two Electron Energy	1152.27038500	Eh
Potential Energy	-1710.75262054	Eh
Kinetic Energy	852.76816512	Eh
Virial Ratio	2.00611689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59964	-17.31048	1.28916
y	5.81906	-5.50317	0.31589
z	-6.64378	5.19749	-1.44629
μ [Debye]			4.98961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98445542	Eh
Dispersion correction	-0.01066806	Eh
Final Single Point Energy	-857.90199345	Eh
Nuclear Repulsion	826.91844532	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF10_orca
O	0.369463	2.303448	0.205947
H	0.751790	1.942471	1.130090
H	1.074856	2.109368	-0.489688
H	1.906385	0.620972	1.862405
O	2.730441	-0.431915	0.844203
H	2.153525	-1.135632	0.505171
O	-1.479098	0.756245	-0.496723
H	-0.446251	1.716771	-0.046107
H	2.963627	0.088775	0.068113
H	-2.299305	1.171436	-0.776399
O	1.312502	1.308675	2.266891
H	0.586466	0.806688	2.654423
O	1.015855	-2.298982	-0.562519
H	1.182816	-3.243109	-0.590816
H	0.078288	-2.190852	-0.322356
O	2.106412	1.478356	-1.509751
H	2.525810	2.044595	-2.160889
H	1.582434	0.782895	-2.005227
O	0.615463	-0.357814	-2.573270
H	-0.271537	-0.140611	-2.259768
H	0.842289	-1.169305	-2.087599
B	-1.777196	-0.412742	0.382865
F	-1.621140	-1.601394	-0.374460
F	-0.821468	-0.439944	1.401755
F	-3.056041	-0.318341	0.874515

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	H2	1.063258
O1	H8	1.035910
O1	H3	1.009532
H4	O11	0.994606
O5	H9	0.963229
O5	H6	0.971078
O7	H10	0.960907
O7	B22	1.493006
O11	H12	0.964002
O13	H14	0.959194
O13	H15	0.973859
O16	H17	0.959428
O16	H18	1.001856
O19	H20	0.965520
O19	H21	0.972545
B22	F24	1.397245
B22	F25	1.373345
B22	F23	1.418023

Total SCF energy

	Value	Units
Total Energy	-857.98443538	Eh
Nuclear Repulsion	826.91091417	Eh
Electronic Energy	-1684.89534955	Eh
One Electron Energy	-2837.15720350	Eh
Two Electron Energy	1152.26185395	Eh
Potential Energy	-1710.75219356	Eh
Kinetic Energy	852.76775818	Eh
Virial Ratio	2.00611735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59795	-17.31087	1.28708
y	5.81987	-5.50290	0.31697
z	-6.64369	5.19668	-1.44700
μ [Debye]			4.98793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98443538	Eh
Dispersion correction	-0.01066785	Eh
Final Single Point Energy	-857.90197537	Eh
Nuclear Repulsion	826.91091417	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF10_orca
O	0.369208	2.303531	0.206073
H	0.752388	1.942971	1.129950
H	1.074180	2.109649	-0.490051
H	1.906252	0.620860	1.862598
O	2.730419	-0.432136	0.844313
H	2.152985	-1.135407	0.505255
O	-1.479061	0.756266	-0.496572
H	-0.446411	1.716355	-0.045355
H	2.963500	0.088739	0.068316
H	-2.299281	1.171534	-0.776092
O	1.312709	1.308858	2.267035
H	0.586541	0.807259	2.654815
O	1.015882	-2.299051	-0.563107
H	1.182450	-3.243250	-0.591260
H	0.078507	-2.190447	-0.322299
O	2.106102	1.478688	-1.509628
H	2.525473	2.044530	-2.161131
H	1.583300	0.781993	-2.004647
O	0.616044	-0.358024	-2.573473
H	-0.271245	-0.140434	-2.261067
H	0.841779	-1.169843	-2.087804
B	-1.777080	-0.412781	0.382955
F	-1.620776	-1.601391	-0.374403
F	-0.821479	-0.439866	1.401942
F	-3.056001	-0.318547	0.874440

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	H2	1.063193
O1	H8	1.035966
O1	H3	1.009537
H4	O11	0.994587
O5	H9	0.963228
O5	H6	0.971072
O7	H10	0.960906
O7	B22	1.493002
O11	H12	0.963999
O13	H14	0.959192
O13	H15	0.973887
O16	H17	0.959430
O16	H18	1.001873
O19	H20	0.965518
O19	H21	0.972564
B22	F24	1.397226
B22	F25	1.373345
B22	F23	1.418032

Total SCF energy

	Value	Units
Total Energy	-857.98444363	Eh
Nuclear Repulsion	826.89773912	Eh
Electronic Energy	-1684.88218276	Eh
One Electron Energy	-2837.13094612	Eh
Two Electron Energy	1152.24876337	Eh
Potential Energy	-1710.75245321	Eh
Kinetic Energy	852.76800958	Eh
Virial Ratio	2.00611706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59616	-17.31037	1.28579
y	5.82011	-5.50334	0.31677
z	-6.64413	5.19702	-1.44710
μ [Debye]			4.98589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98444363	Eh
Dispersion correction	-0.01066739	Eh
Final Single Point Energy	-857.90199155	Eh
Nuclear Repulsion	826.89773912	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF10_orca
O	0.369280	2.303553	0.205977
H	0.751855	1.942871	1.130009
H	1.074714	2.109548	-0.489639
H	1.906151	0.621233	1.862618
O	2.730142	-0.431916	0.844434
H	2.153113	-1.135477	0.505273
O	-1.479023	0.756297	-0.496534
H	-0.446380	1.716700	-0.046156
H	2.963836	0.088543	0.068367
H	-2.299310	1.171539	-0.775997
O	1.312262	1.308836	2.267190
H	0.586579	0.806676	2.655225
O	1.015829	-2.299018	-0.563285
H	1.182535	-3.243194	-0.591314
H	0.078445	-2.190511	-0.322498
O	2.105989	1.478419	-1.509752
H	2.525622	2.044405	-2.160917
H	1.582697	0.782424	-2.005199
O	0.616039	-0.358266	-2.573654
H	-0.271198	-0.140608	-2.261133
H	0.841862	-1.169887	-2.087755
B	-1.776942	-0.412685	0.383105
F	-1.620687	-1.601326	-0.374238
F	-0.821202	-0.439637	1.401970
F	-3.055823	-0.318465	0.874708

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	H2	1.063151
O1	H8	1.035987
O1	H3	1.009533
H4	O11	0.994576
O5	H9	0.963208
O5	H6	0.971077
O7	H10	0.960935
O7	B22	1.492997
O11	H12	0.964029
O13	H14	0.959190
O13	H15	0.973879
O16	H17	0.959400
O16	H18	1.001854
O19	H20	0.965523
O19	H21	0.972534
B22	F24	1.397230
B22	F25	1.373349
B22	F23	1.418045

Total SCF energy

	Value	Units
Total Energy	-857.98443979	Eh
Nuclear Repulsion	826.90892410	Eh
Electronic Energy	-1684.89336389	Eh
One Electron Energy	-2837.15481997	Eh
Two Electron Energy	1152.26145608	Eh
Potential Energy	-1710.75250018	Eh
Kinetic Energy	852.76806039	Eh
Virial Ratio	2.00611700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59567	-17.30893	1.28674
y	5.81924	-5.50256	0.31667
z	-6.64528	5.19823	-1.44706
μ [Debye]			4.98735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98443979	Eh
Dispersion correction	-0.01066731	Eh
Final Single Point Energy	-857.90198658	Eh
Nuclear Repulsion	826.9089241	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF10_orca
O	0.369278	2.303538	0.206043
H	0.751749	1.942880	1.130057
H	1.074670	2.109424	-0.489588
H	1.905981	0.621052	1.862869
O	2.730191	-0.431889	0.844466
H	2.153337	-1.135699	0.505542
O	-1.479015	0.756484	-0.496403
H	-0.446464	1.716705	-0.046073
H	2.963118	0.088800	0.068328
H	-2.299334	1.171825	-0.775622
O	1.312499	1.309040	2.267341
H	0.586596	0.807322	2.655498
O	1.015660	-2.298884	-0.563188
H	1.182493	-3.243016	-0.592081
H	0.078124	-2.190728	-0.322844
O	2.105837	1.478434	-1.509824
H	2.525305	2.044329	-2.161172
H	1.583003	0.781924	-2.005048
O	0.616205	-0.358511	-2.573912
H	-0.271094	-0.141138	-2.261423
H	0.842476	-1.169800	-2.087623
B	-1.776832	-0.412608	0.383116
F	-1.620577	-1.601169	-0.374378
F	-0.821112	-0.439732	1.401970
F	-3.055709	-0.318527	0.874757

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	H2	1.063090
O1	H8	1.036036
O1	H3	1.009535
H4	O11	0.994558
O5	H9	0.963204
O5	H6	0.971071
O7	H10	0.960934
O7	B22	1.492992
O11	H12	0.964013
O13	H14	0.959194
O13	H15	0.973877
O16	H17	0.959398
O16	H18	1.001862
O19	H20	0.965505
O19	H21	0.972556
B22	F24	1.397211
B22	F25	1.373349
B22	F23	1.418059

Total SCF energy

	Value	Units
Total Energy	-857.98443720	Eh
Nuclear Repulsion	826.90630727	Eh
Electronic Energy	-1684.89074447	Eh
One Electron Energy	-2837.14889693	Eh
Two Electron Energy	1152.25815246	Eh
Potential Energy	-1710.75256175	Eh
Kinetic Energy	852.76812455	Eh
Virial Ratio	2.00611692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59434	-17.30856	1.28578
y	5.81856	-5.50238	0.31618
z	-6.64530	5.19791	-1.44738
μ [Debye]			4.98614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9844372	Eh
Dispersion correction	-0.0106672	Eh
Final Single Point Energy	-857.90198663	Eh
Nuclear Repulsion	826.90630727	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF10_orca
O	0.369278	2.303538	0.206043
H	0.751749	1.942880	1.130057
H	1.074670	2.109424	-0.489588
H	1.905981	0.621052	1.862869
O	2.730191	-0.431889	0.844466
H	2.153337	-1.135699	0.505542
O	-1.479015	0.756484	-0.496403
H	-0.446464	1.716705	-0.046073
H	2.963118	0.088800	0.068328
H	-2.299334	1.171825	-0.775622
O	1.312499	1.309040	2.267341
H	0.586596	0.807322	2.655498
O	1.015660	-2.298884	-0.563188
H	1.182493	-3.243016	-0.592081
H	0.078124	-2.190728	-0.322844
O	2.105837	1.478434	-1.509824
H	2.525305	2.044329	-2.161172
H	1.583003	0.781924	-2.005048
O	0.616205	-0.358511	-2.573912
H	-0.271094	-0.141138	-2.261423
H	0.842476	-1.169800	-2.087623
B	-1.776832	-0.412608	0.383116
F	-1.620577	-1.601169	-0.374378
F	-0.821112	-0.439732	1.401970
F	-3.055709	-0.318527	0.874757

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	H2	1.063090
O1	H8	1.036036
O1	H3	1.009535
H4	O11	0.994558
O5	H9	0.963204
O5	H6	0.971071
O7	H10	0.960934
O7	B22	1.492992
O11	H12	0.964013
O13	H14	0.959194
O13	H15	0.973877
O16	H17	0.959398
O16	H18	1.001862
O19	H20	0.965505
O19	H21	0.972556
B22	F24	1.397211
B22	F25	1.373349
B22	F23	1.418059

Total SCF energy

	Value	Units
Total Energy	-857.98443812	Eh
Nuclear Repulsion	826.90630727	Eh
Electronic Energy	-1684.89074539	Eh
One Electron Energy	-2837.14886992	Eh
Two Electron Energy	1152.25812453	Eh
Potential Energy	-1710.75261442	Eh
Kinetic Energy	852.76817630	Eh
Virial Ratio	2.00611686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59434	-17.30858	1.28575
y	5.81856	-5.50233	0.31623
z	-6.64530	5.19791	-1.44739
μ [Debye]			4.98614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98443812	Eh
Dispersion correction	-0.0106672	Eh
Final Single Point Energy	-857.90198756	Eh
Nuclear Repulsion	826.90630727	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