/15H2O/14H2OBF3OH/water CONF269

Title:	/15H2O/14H2OBF3OH/water CONF269_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496703
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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]

48
/15H2O/14H2OBF3OH/water CONF269_orca
B	-1.346020	-0.947608	-1.381074
F	-2.126475	-0.136153	-2.231240
F	-2.195209	-1.455076	-0.362118
F	-0.886252	-2.054838	-2.124333
O	-0.271272	-0.165343	-0.836238
H	-2.545854	2.939836	-1.756871
H	2.383480	2.434351	-0.478516
O	3.387613	-2.386913	-1.461040
H	4.168445	-1.833789	-1.360155
O	2.506080	-1.349808	4.208141
H	1.809614	-1.045533	4.798634
H	2.922268	-2.017264	-2.245723
H	2.603279	-0.624721	3.573494
O	-1.684722	3.362269	-1.966172
H	-1.272103	2.759581	-2.593967
O	2.147753	2.813652	0.375262
H	1.168880	2.757352	0.380601
O	-1.422422	-1.551323	2.527656
H	-0.985667	-0.707401	2.781002
H	-1.601457	-1.465130	1.583709
O	1.675968	-1.470837	0.404123
H	2.326403	-1.865924	-0.223682
H	1.441216	-2.145521	1.083301
O	1.982189	-1.327234	-3.545539
H	1.123589	-1.728490	-3.373237
H	1.864779	-0.399513	-3.252404
O	1.488973	1.180256	-2.492147
H	0.977424	1.728676	-3.095716
H	0.820701	0.778681	-1.898513
O	-3.970269	1.984095	-1.214499
H	-3.721471	1.857447	-0.275810
H	-3.668497	1.172106	-1.637135
O	-0.558028	2.337261	0.300170
H	-0.436686	1.417097	-0.018772
H	-0.909753	2.804427	-0.492468
O	-0.135148	0.725452	3.291985
H	0.724626	0.714208	2.812699
H	-0.629115	1.452670	2.902691
O	0.936262	-3.010962	2.503086
H	0.060670	-2.573121	2.556938
H	1.488110	-2.516389	3.137762
O	2.284867	0.604735	2.033024
H	2.132909	-0.122581	1.390236
H	2.334877	1.419981	1.489902
O	-3.016676	1.628918	1.382913
H	-2.128298	1.929127	1.102429
H	0.405426	-0.703724	-0.355567
H	-2.916893	0.676373	1.482312

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	F4	1.410595
B1	F2	1.410798
B1	F3	1.420182
B1	O5	1.436617
O5	H47	0.989353
H6	O14	0.981736
H7	O16	0.963521
O8	H12	0.984334
O8	H9	0.962197
O10	H11	0.962460
O10	H13	0.968491
O14	H15	0.963127
O16	H17	0.980505
O18	H19	0.983435
O18	H20	0.964634
O21	H22	0.986559
O21	H23	0.985693
O24	H25	0.963270
O24	H26	0.979990
O27	H28	0.962675
O27	H29	0.979924
O30	H32	0.963854
O30	H31	0.979325
O33	H34	0.981402
O33	H35	0.985002
O36	H37	0.984405
O36	H38	0.961457
O39	H41	0.975680
O39	H40	0.980442
O42	H44	0.980871
O42	H43	0.982475
O45	H46	0.978781
O45	H48	0.962901

Solvation input


CPCM Dielectric	-0.15686194Eh
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	-1467.89349124	Eh
Nuclear Repulsion	2077.76119709	Eh
Electronic Energy	-3545.65468833	Eh
One Electron Energy	-6194.89681971	Eh
Two Electron Energy	2649.24213138	Eh
Potential Energy	-2926.65285568	Eh
Kinetic Energy	1458.75936444	Eh
Virial Ratio	2.00626157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.51435	-14.85689	1.65746
y	12.10171	-10.17089	1.93083
z	13.60724	-14.78163	-1.17439
μ [Debye]			7.12361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89349124	Eh
Dispersion correction	-0.02370025	Eh
Final Single Point Energy	-1467.75177801	Eh
CPCM Dielectric	-0.15686194	Eh
Nuclear Repulsion	2077.76119709	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF269_orca
B	-1.346389	-0.947836	-1.381086
F	-2.127185	-0.136873	-2.231490
F	-2.195488	-1.454822	-0.361814
F	-0.886490	-2.055468	-2.123678
O	-0.271509	-0.165319	-0.836902
H	-2.546212	2.937618	-1.761434
H	2.383436	2.435592	-0.478445
O	3.387733	-2.386637	-1.461529
H	4.166794	-1.830945	-1.361045
O	2.507377	-1.349519	4.207564
H	1.814077	-1.044648	4.801477
H	2.921066	-2.019104	-2.246479
H	2.600855	-0.625194	3.571437
O	-1.685202	3.363272	-1.964477
H	-1.267564	2.763862	-2.592255
O	2.148028	2.812809	0.376354
H	1.169071	2.757616	0.381598
O	-1.421871	-1.551073	2.528442
H	-0.985576	-0.706843	2.781700
H	-1.600719	-1.465088	1.584419
O	1.675298	-1.471266	0.403695
H	2.325698	-1.866105	-0.224376
H	1.442238	-2.145705	1.083738
O	1.980875	-1.328026	-3.545973
H	1.121973	-1.727568	-3.371314
H	1.865525	-0.399825	-3.253602
O	1.488881	1.179266	-2.493321
H	0.975760	1.727677	-3.095538
H	0.822459	0.779880	-1.895994
O	-3.970235	1.983379	-1.216004
H	-3.724238	1.856547	-0.276566
H	-3.663526	1.173309	-1.638798
O	-0.558282	2.336874	0.301053
H	-0.437068	1.417130	-0.019026
H	-0.908968	2.805215	-0.491299
O	-0.135618	0.726954	3.293697
H	0.723251	0.712388	2.812786
H	-0.630184	1.451441	2.900072
O	0.936100	-3.011185	2.503646
H	0.060805	-2.573110	2.559859
H	1.490317	-2.515912	3.135748
O	2.283262	0.604135	2.033298
H	2.132348	-0.123150	1.390161
H	2.335505	1.419369	1.490392
O	-3.017794	1.628088	1.381374
H	-2.128914	1.930208	1.104320
H	0.404880	-0.703733	-0.355795
H	-2.916471	0.675673	1.480554

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	F4	1.410602
B1	F2	1.410847
B1	F3	1.420183
B1	O5	1.436606
O5	H47	0.989371
H6	O14	0.981706
H7	O16	0.963530
O8	H12	0.984381
O8	H9	0.962199
O10	H11	0.962468
O10	H13	0.968526
O14	H15	0.963234
O16	H17	0.980526
O18	H19	0.983472
O18	H20	0.964655
O21	H22	0.986606
O21	H23	0.985720
O24	H25	0.963251
O24	H26	0.979971
O27	H28	0.962659
O27	H29	0.980014
O30	H32	0.963866
O30	H31	0.979359
O33	H34	0.981363
O33	H35	0.984960
O36	H37	0.984451
O36	H38	0.961466
O39	H41	0.975707
O39	H40	0.980414
O42	H44	0.980858
O42	H43	0.982519
O45	H46	0.978848
O45	H48	0.962911

Solvation input


CPCM Dielectric	-0.15697689Eh
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	-1467.89348179	Eh
Nuclear Repulsion	2077.71153908	Eh
Electronic Energy	-3545.60502086	Eh
One Electron Energy	-6194.78796322	Eh
Two Electron Energy	2649.18294236	Eh
Potential Energy	-2926.65160212	Eh
Kinetic Energy	1458.75812033	Eh
Virial Ratio	2.00626242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.52727	-14.85733	1.66994
y	12.11059	-10.17138	1.93921
z	13.60467	-14.78099	-1.17632
μ [Debye]			7.15911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89348179	Eh
Dispersion correction	-0.02370011	Eh
Final Single Point Energy	-1467.75174535	Eh
CPCM Dielectric	-0.15697689	Eh
Nuclear Repulsion	2077.71153908	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF269_orca
B	-1.346496	-0.948049	-1.380952
F	-2.127303	-0.137099	-2.231392
F	-2.195675	-1.455242	-0.361873
F	-0.886408	-2.055530	-2.123673
O	-0.271778	-0.165415	-0.836629
H	-2.544756	2.940770	-1.758122
H	2.383779	2.434878	-0.477755
O	3.387061	-2.386506	-1.461945
H	4.167035	-1.832199	-1.360819
O	2.508174	-1.349029	4.207626
H	1.813649	-1.044539	4.800276
H	2.921123	-2.017291	-2.246487
H	2.602609	-0.624520	3.571801
O	-1.683460	3.363618	-1.965872
H	-1.269419	2.761079	-2.592931
O	2.148155	2.813205	0.376488
H	1.169249	2.757408	0.381903
O	-1.421552	-1.551693	2.528400
H	-0.985552	-0.707410	2.781877
H	-1.600815	-1.465242	1.584508
O	1.675304	-1.471203	0.403805
H	2.325757	-1.866026	-0.224213
H	1.441504	-2.145931	1.083281
O	1.980603	-1.327395	-3.545953
H	1.121982	-1.727978	-3.372231
H	1.863937	-0.399489	-3.253167
O	1.488956	1.179862	-2.492000
H	0.977244	1.728012	-3.095675
H	0.820772	0.778368	-1.898149
O	-3.968985	1.983603	-1.216791
H	-3.722715	1.856604	-0.277442
H	-3.664775	1.172490	-1.639362
O	-0.558163	2.337197	0.300892
H	-0.437312	1.417266	-0.018789
H	-0.909361	2.805233	-0.491416
O	-0.136060	0.726143	3.293082
H	0.723798	0.713804	2.813903
H	-0.630155	1.451895	2.901214
O	0.937276	-3.010968	2.504005
H	0.061428	-2.573693	2.558230
H	1.489472	-2.515510	3.137681
O	2.283368	0.603991	2.033453
H	2.131682	-0.123068	1.390250
H	2.334606	1.419503	1.490823
O	-3.017893	1.628184	1.381573
H	-2.129246	1.929446	1.102943
H	0.404741	-0.703848	-0.355750
H	-2.917273	0.675661	1.480512

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	F4	1.410613
B1	F2	1.410868
B1	F3	1.420166
B1	O5	1.436601
O5	H47	0.989360
H6	O14	0.981729
H7	O16	0.963525
O8	H12	0.984339
O8	H9	0.962207
O10	H11	0.962452
O10	H13	0.968558
O14	H15	0.963165
O16	H17	0.980510
O18	H19	0.983443
O18	H20	0.964646
O21	H22	0.986601
O21	H23	0.985702
O24	H25	0.963263
O24	H26	0.979972
O27	H28	0.962674
O27	H29	0.979962
O30	H32	0.963854
O30	H31	0.979364
O33	H34	0.981363
O33	H35	0.984962
O36	H37	0.984439
O36	H38	0.961461
O39	H41	0.975676
O39	H40	0.980438
O42	H44	0.980884
O42	H43	0.982514
O45	H46	0.978819
O45	H48	0.962919

Solvation input


CPCM Dielectric	-0.15689033Eh
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	-1467.89350084	Eh
Nuclear Repulsion	2077.71947812	Eh
Electronic Energy	-3545.61297896	Eh
One Electron Energy	-6194.80672968	Eh
Two Electron Energy	2649.19375072	Eh
Potential Energy	-2926.65181513	Eh
Kinetic Energy	1458.75831429	Eh
Virial Ratio	2.00626230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.52036	-14.86020	1.66016
y	12.10966	-10.17432	1.93534
z	13.60577	-14.78017	-1.17440
μ [Debye]			7.13558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89350084	Eh
Dispersion correction	-0.02369973	Eh
Final Single Point Energy	-1467.75176922	Eh
CPCM Dielectric	-0.15689033	Eh
Nuclear Repulsion	2077.71947812	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF269_orca
B	-1.346654	-0.948146	-1.380939
F	-2.127302	-0.137293	-2.231650
F	-2.195944	-1.455078	-0.361848
F	-0.886623	-2.055819	-2.123427
O	-0.271967	-0.165405	-0.836677
H	-2.543942	2.939922	-1.759044
H	2.384137	2.435112	-0.476992
O	3.386765	-2.385953	-1.462167
H	4.166191	-1.830781	-1.361626
O	2.509353	-1.348663	4.206678
H	1.815616	-1.044445	4.800393
H	2.920343	-2.017781	-2.246921
H	2.603601	-0.623454	3.571582
O	-1.683183	3.364647	-1.965065
H	-1.267269	2.764005	-2.592710
O	2.148258	2.812995	0.377365
H	1.169384	2.757234	0.382470
O	-1.421599	-1.551708	2.529092
H	-0.985459	-0.707516	2.782579
H	-1.600049	-1.465580	1.585021
O	1.674934	-1.471430	0.403770
H	2.325241	-1.866299	-0.224346
H	1.440911	-2.146229	1.083068
O	1.979448	-1.327927	-3.546197
H	1.120557	-1.727737	-3.372000
H	1.863687	-0.399916	-3.253293
O	1.488806	1.179439	-2.492841
H	0.975989	1.727701	-3.095453
H	0.821775	0.778678	-1.897185
O	-3.968850	1.982585	-1.218377
H	-3.721248	1.857112	-0.279187
H	-3.662982	1.171850	-1.640514
O	-0.558293	2.337314	0.301543
H	-0.437380	1.417451	-0.018297
H	-0.909581	2.805461	-0.490633
O	-0.136344	0.726548	3.293776
H	0.722934	0.713441	2.813576
H	-0.630859	1.451632	2.901179
O	0.937590	-3.010873	2.504507
H	0.062160	-2.572861	2.559366
H	1.490611	-2.516031	3.137954
O	2.282567	0.603445	2.033838
H	2.131166	-0.123552	1.390514
H	2.334124	1.419004	1.491287
O	-3.018776	1.627700	1.380875
H	-2.130345	1.929217	1.101980
H	0.404374	-0.703897	-0.355651
H	-2.917759	0.675220	1.479775

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	F4	1.410623
B1	F2	1.410887
B1	F3	1.420148
B1	O5	1.436613
O5	H47	0.989342
H6	O14	0.981704
H7	O16	0.963515
O8	H12	0.984347
O8	H9	0.962200
O10	H11	0.962454
O10	H13	0.968585
O14	H15	0.963168
O16	H17	0.980474
O18	H19	0.983430
O18	H20	0.964641
O21	H22	0.986585
O21	H23	0.985681
O24	H25	0.963269
O24	H26	0.979999
O27	H28	0.962660
O27	H29	0.979972
O30	H32	0.963870
O30	H31	0.979351
O33	H34	0.981359
O33	H35	0.984940
O36	H37	0.984440
O36	H38	0.961470
O39	H41	0.975682
O39	H40	0.980429
O42	H44	0.980896
O42	H43	0.982503
O45	H46	0.978777
O45	H48	0.962914

Solvation input


CPCM Dielectric	-0.15696792Eh
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	-1467.89351116	Eh
Nuclear Repulsion	2077.69182435	Eh
Electronic Energy	-3545.58533550	Eh
One Electron Energy	-6194.74407618	Eh
Two Electron Energy	2649.15874068	Eh
Potential Energy	-2926.65209399	Eh
Kinetic Energy	1458.75858283	Eh
Virial Ratio	2.00626212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.52682	-14.85947	1.66735
y	12.11264	-10.17406	1.93858
z	13.60573	-14.78040	-1.17466
μ [Debye]			7.15234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89351116	Eh
Dispersion correction	-0.02369975	Eh
Final Single Point Energy	-1467.75177821	Eh
CPCM Dielectric	-0.15696792	Eh
Nuclear Repulsion	2077.69182435	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF269_orca
B	-1.346654	-0.948146	-1.380939
F	-2.127302	-0.137293	-2.231650
F	-2.195944	-1.455078	-0.361848
F	-0.886623	-2.055819	-2.123427
O	-0.271967	-0.165405	-0.836677
H	-2.543942	2.939922	-1.759044
H	2.384137	2.435112	-0.476992
O	3.386765	-2.385953	-1.462167
H	4.166191	-1.830781	-1.361626
O	2.509353	-1.348663	4.206678
H	1.815616	-1.044445	4.800393
H	2.920343	-2.017781	-2.246921
H	2.603601	-0.623454	3.571582
O	-1.683183	3.364647	-1.965065
H	-1.267269	2.764005	-2.592710
O	2.148258	2.812995	0.377365
H	1.169384	2.757234	0.382470
O	-1.421599	-1.551708	2.529092
H	-0.985459	-0.707516	2.782579
H	-1.600049	-1.465580	1.585021
O	1.674934	-1.471430	0.403770
H	2.325241	-1.866299	-0.224346
H	1.440911	-2.146229	1.083068
O	1.979448	-1.327927	-3.546197
H	1.120557	-1.727737	-3.372000
H	1.863687	-0.399916	-3.253293
O	1.488806	1.179439	-2.492841
H	0.975989	1.727701	-3.095453
H	0.821775	0.778678	-1.897185
O	-3.968850	1.982585	-1.218377
H	-3.721248	1.857112	-0.279187
H	-3.662982	1.171850	-1.640514
O	-0.558293	2.337314	0.301543
H	-0.437380	1.417451	-0.018297
H	-0.909581	2.805461	-0.490633
O	-0.136344	0.726548	3.293776
H	0.722934	0.713441	2.813576
H	-0.630859	1.451632	2.901179
O	0.937590	-3.010873	2.504507
H	0.062160	-2.572861	2.559366
H	1.490611	-2.516031	3.137954
O	2.282567	0.603445	2.033838
H	2.131166	-0.123552	1.390514
H	2.334124	1.419004	1.491287
O	-3.018776	1.627700	1.380875
H	-2.130345	1.929217	1.101980
H	0.404374	-0.703897	-0.355651
H	-2.917759	0.675220	1.479775

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	F4	1.410623
B1	F2	1.410887
B1	F3	1.420148
B1	O5	1.436613
O5	H47	0.989342
H6	O14	0.981704
H7	O16	0.963515
O8	H12	0.984347
O8	H9	0.962200
O10	H11	0.962454
O10	H13	0.968585
O14	H15	0.963168
O16	H17	0.980474
O18	H19	0.983430
O18	H20	0.964641
O21	H22	0.986585
O21	H23	0.985681
O24	H25	0.963269
O24	H26	0.979999
O27	H28	0.962660
O27	H29	0.979972
O30	H32	0.963870
O30	H31	0.979351
O33	H34	0.981359
O33	H35	0.984940
O36	H37	0.984440
O36	H38	0.961470
O39	H41	0.975682
O39	H40	0.980429
O42	H44	0.980896
O42	H43	0.982503
O45	H46	0.978777
O45	H48	0.962914

Solvation input


CPCM Dielectric	-0.15696218Eh
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	-1467.89350517	Eh
Nuclear Repulsion	2077.69182435	Eh
Electronic Energy	-3545.58532952	Eh
One Electron Energy	-6194.74418573	Eh
Two Electron Energy	2649.15885621	Eh
Potential Energy	-2926.65199931	Eh
Kinetic Energy	1458.75849414	Eh
Virial Ratio	2.00626218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.52682	-14.85939	1.66743
y	12.11264	-10.17401	1.93863
z	13.60573	-14.78047	-1.17473
μ [Debye]			7.15263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89350517	Eh
Dispersion correction	-0.02369975	Eh
Final Single Point Energy	-1467.75177222	Eh
CPCM Dielectric	-0.15696218	Eh
Nuclear Repulsion	2077.69182435	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