/7H2O/7H2O-BF3/gas CONF60

Title:	/7H2O/7H2O-BF3/gas CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496589
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 CONF60_orca
O	0.580342	1.844829	1.274391
H	0.985000	1.084704	1.860087
H	1.269423	2.149938	0.549465
H	1.700565	-0.729023	1.879669
O	0.945182	-0.982455	-3.132826
H	0.031429	-1.275107	-3.201937
O	-1.183208	0.653236	-0.135391
H	-0.192777	1.421542	0.766154
H	1.202068	-1.283751	-2.256292
H	-2.106593	0.917071	-0.083054
O	1.454089	-0.107497	2.574545
H	0.669547	-0.527345	3.013308
O	-0.779176	-1.265111	3.431424
H	-0.698689	-2.165712	3.749481
H	-1.247372	-1.328328	2.582106
O	2.106289	2.465808	-0.584899
H	1.599423	2.165772	-1.399389
H	2.310303	3.395729	-0.702962
O	0.561557	1.665882	-2.501126
H	-0.244056	1.494518	-1.997928
H	0.799515	0.782520	-2.856213
B	-1.046014	-0.815406	-0.213010
F	-1.566583	-1.299105	-1.404219
F	0.324121	-1.104480	-0.120411
F	-1.728869	-1.428043	0.863867

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	1.041431
O1	H3	1.045678
O1	H8	1.017443
H4	O11	0.964312
O5	H9	0.961812
O5	H6	0.961959
O7	H10	0.961763
O7	B22	1.477077
O11	H12	0.992115
O13	H15	0.971877
O13	H14	0.958499
O16	H18	0.959330
O16	H17	1.005151
O19	H21	0.981346
O19	H20	0.965187
B22	F24	1.403356
B22	F23	1.387060
B22	F25	1.414666

Total SCF energy

	Value	Units
Total Energy	-857.97952042	Eh
Nuclear Repulsion	810.14894218	Eh
Electronic Energy	-1668.12846261	Eh
One Electron Energy	-2803.65051133	Eh
Two Electron Energy	1135.52204873	Eh
Potential Energy	-1710.76481728	Eh
Kinetic Energy	852.78529686	Eh
Virial Ratio	2.00609089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.43408	-9.33014	0.10395
y	10.30857	-9.76334	0.54523
z	2.47781	-1.83316	0.64466
μ [Debye]			2.16226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97952042	Eh
Dispersion correction	-0.01004615	Eh
Final Single Point Energy	-857.90151904	Eh
Nuclear Repulsion	810.14894218	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF60_orca
O	0.579661	1.845281	1.273837
H	0.985189	1.086017	1.860238
H	1.269129	2.150295	0.549873
H	1.706174	-0.724885	1.881528
O	0.947103	-0.980436	-3.133654
H	0.034053	-1.275235	-3.203492
O	-1.186079	0.650867	-0.133188
H	-0.192806	1.420239	0.765832
H	1.203814	-1.283080	-2.257358
H	-2.108430	0.915673	-0.079677
O	1.456514	-0.105233	2.575117
H	0.672634	-0.527850	3.011948
O	-0.778103	-1.263489	3.428565
H	-0.702196	-2.161617	3.756217
H	-1.246425	-1.333333	2.580403
O	2.109935	2.464893	-0.584132
H	1.602106	2.164659	-1.398181
H	2.312824	3.395059	-0.703734
O	0.563781	1.665584	-2.499440
H	-0.245866	1.501516	-2.001164
H	0.794209	0.781235	-2.855718
B	-1.049697	-0.818344	-0.213856
F	-1.568219	-1.299082	-1.406502
F	0.320483	-1.106825	-0.119594
F	-1.734271	-1.431726	0.860972

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	1.041538
O1	H3	1.045239
O1	H8	1.017563
H4	O11	0.962998
O5	H9	0.961971
O5	H6	0.962000
O7	H10	0.961102
O7	B22	1.477731
O11	H12	0.991914
O13	H15	0.971382
O13	H14	0.959037
O16	H18	0.959519
O16	H17	1.005339
O19	H21	0.980869
O19	H20	0.964741
B22	F24	1.403389
B22	F23	1.386499
B22	F25	1.414261

Total SCF energy

	Value	Units
Total Energy	-857.97939282	Eh
Nuclear Repulsion	809.90159973	Eh
Electronic Energy	-1667.88099254	Eh
One Electron Energy	-2803.17106990	Eh
Two Electron Energy	1135.29007736	Eh
Potential Energy	-1710.76801531	Eh
Kinetic Energy	852.78862250	Eh
Virial Ratio	2.00608682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.45870	-9.35689	0.10181
y	10.32695	-9.78368	0.54327
z	2.49007	-1.84095	0.64912
μ [Debye]			2.16704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97939282	Eh
Dispersion correction	-0.01003637	Eh
Final Single Point Energy	-857.90154594	Eh
Nuclear Repulsion	809.90159973	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF60_orca
O	0.577315	1.845494	1.271229
H	0.985265	1.089028	1.859825
H	1.267940	2.149354	0.549973
H	1.720340	-0.716883	1.887325
O	0.947380	-0.974258	-3.137123
H	0.036574	-1.276260	-3.206390
O	-1.193528	0.645147	-0.127597
H	-0.193846	1.415909	0.764449
H	1.206421	-1.277523	-2.261380
H	-2.114250	0.911512	-0.067933
O	1.462527	-0.098633	2.577213
H	0.677727	-0.523959	3.008815
O	-0.774941	-1.260307	3.423050
H	-0.711167	-2.153153	3.769488
H	-1.243033	-1.340558	2.576286
O	2.117432	2.462429	-0.584071
H	1.607560	2.162802	-1.397375
H	2.319494	3.392676	-0.706481
O	0.566148	1.666847	-2.497709
H	-0.247126	1.511752	-2.003986
H	0.794882	0.779272	-2.846223
B	-1.058153	-0.825387	-0.216619
F	-1.571865	-1.298688	-1.413213
F	0.312063	-1.113246	-0.119469
F	-1.745638	-1.443191	0.852752

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	1.041686
O1	H3	1.043793
O1	H8	1.017870
H4	O11	0.961585
O5	H9	0.962288
O5	H6	0.962066
O7	H10	0.960333
O7	B22	1.479433
O11	H12	0.991511
O13	H15	0.970855
O13	H14	0.959823
O16	H18	0.959777
O16	H17	1.005589
O19	H21	0.980597
O19	H20	0.963967
B22	F24	1.403493
B22	F23	1.385551
B22	F25	1.413461

Total SCF energy

	Value	Units
Total Energy	-857.97909832	Eh
Nuclear Repulsion	809.27822056	Eh
Electronic Energy	-1667.25731888	Eh
One Electron Energy	-2801.94201920	Eh
Two Electron Energy	1134.68470032	Eh
Potential Energy	-1710.76942590	Eh
Kinetic Energy	852.79032757	Eh
Virial Ratio	2.00608446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52603	-9.41719	0.10884
y	10.37520	-9.83936	0.53584
z	2.54057	-1.86348	0.67709
μ [Debye]			2.21213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97909832	Eh
Dispersion correction	-0.01001736	Eh
Final Single Point Energy	-857.90156749	Eh
Nuclear Repulsion	809.27822056	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF60_orca
O	0.575711	1.844895	1.269938
H	0.985199	1.089285	1.858429
H	1.266204	2.149775	0.549821
H	1.726516	-0.715560	1.890277
O	0.948379	-0.972068	-3.135087
H	0.037360	-1.272945	-3.207022
O	-1.195187	0.643506	-0.125984
H	-0.195130	1.414288	0.763289
H	1.205488	-1.278023	-2.259816
H	-2.116121	0.909523	-0.062748
O	1.463459	-0.096360	2.578251
H	0.679060	-0.523607	3.008496
O	-0.774663	-1.258613	3.421388
H	-0.713984	-2.149295	3.772787
H	-1.242187	-1.341509	2.574519
O	2.119729	2.460622	-0.583637
H	1.609651	2.161285	-1.396698
H	2.322855	3.390459	-0.706948
O	0.566518	1.667338	-2.496367
H	-0.248390	1.514234	-2.004475
H	0.791517	0.779998	-2.848915
B	-1.059153	-0.827047	-0.217876
F	-1.571568	-1.298090	-1.416055
F	0.311146	-1.114479	-0.120432
F	-1.746885	-1.447444	0.849704

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	1.041609
O1	H3	1.043217
O1	H8	1.017994
H4	O11	0.962245
O5	H9	0.962192
O5	H6	0.962111
O7	H10	0.960668
O7	B22	1.479688
O11	H12	0.991430
O13	H15	0.970895
O13	H14	0.959415
O16	H18	0.959720
O16	H17	1.005411
O19	H21	0.980962
O19	H20	0.964092
B22	F24	1.403507
B22	F23	1.385671
B22	F25	1.413363

Total SCF energy

	Value	Units
Total Energy	-857.97906450	Eh
Nuclear Repulsion	809.24286049	Eh
Electronic Energy	-1667.22192498	Eh
One Electron Energy	-2801.88371256	Eh
Two Electron Energy	1134.66178757	Eh
Potential Energy	-1710.76734008	Eh
Kinetic Energy	852.78827558	Eh
Virial Ratio	2.00608684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.53068	-9.42332	0.10736
y	10.38799	-9.85438	0.53361
z	2.55639	-1.87508	0.68131
μ [Debye]			2.21654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9790645	Eh
Dispersion correction	-0.01001474	Eh
Final Single Point Energy	-857.90157583	Eh
Nuclear Repulsion	809.24286049	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF60_orca
O	0.573040	1.842685	1.266922
H	0.981872	1.089049	1.858057
H	1.265494	2.145729	0.549221
H	1.736787	-0.713465	1.896020
O	0.947949	-0.969914	-3.132597
H	0.035635	-1.266021	-3.207458
O	-1.196704	0.640925	-0.123767
H	-0.197584	1.411097	0.759704
H	1.200962	-1.275518	-2.256222
H	-2.118406	0.904894	-0.053070
O	1.464462	-0.092709	2.580556
H	0.680758	-0.523505	3.008500
O	-0.774996	-1.254755	3.417981
H	-0.718858	-2.141553	3.777437
H	-1.241078	-1.342147	2.570684
O	2.121879	2.457458	-0.584291
H	1.610353	2.161555	-1.397100
H	2.328923	3.386428	-0.706200
O	0.565519	1.668394	-2.496492
H	-0.249823	1.515757	-2.004711
H	0.790363	0.780587	-2.849740
B	-1.058135	-0.828917	-0.220043
F	-1.569179	-1.296705	-1.420938
F	0.312247	-1.115360	-0.122538
F	-1.745952	-1.453831	0.844923

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	1.041418
O1	H3	1.042316
O1	H8	1.018528
H4	O11	0.963373
O5	H9	0.961999
O5	H6	0.962081
O7	H10	0.961360
O7	B22	1.479495
O11	H12	0.991420
O13	H15	0.970970
O13	H14	0.958525
O16	H18	0.959539
O16	H17	1.004926
O19	H21	0.981601
O19	H20	0.964328
B22	F24	1.403390
B22	F23	1.386413
B22	F25	1.413422

Total SCF energy

	Value	Units
Total Energy	-857.97908803	Eh
Nuclear Repulsion	809.35929220	Eh
Electronic Energy	-1667.33838023	Eh
One Electron Energy	-2802.12298864	Eh
Two Electron Energy	1134.78460841	Eh
Potential Energy	-1710.76659261	Eh
Kinetic Energy	852.78750457	Eh
Virial Ratio	2.00608778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52091	-9.41669	0.10422
y	10.40370	-9.87309	0.53061
z	2.59399	-1.89199	0.70200
μ [Debye]			2.25234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97908803	Eh
Dispersion correction	-0.01001737	Eh
Final Single Point Energy	-857.90157908	Eh
Nuclear Repulsion	809.3592922	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF60_orca
O	0.572535	1.840730	1.266996
H	0.985489	1.087272	1.855364
H	1.262218	2.148249	0.548750
H	1.737102	-0.713780	1.899268
O	0.946141	-0.968488	-3.132190
H	0.034157	-1.265407	-3.207376
O	-1.196209	0.640122	-0.123523
H	-0.198040	1.407762	0.759856
H	1.199142	-1.273709	-2.255610
H	-2.117961	0.902945	-0.050871
O	1.464960	-0.092524	2.582819
H	0.678759	-0.520674	3.009020
O	-0.775614	-1.253625	3.416995
H	-0.720037	-2.140033	3.777376
H	-1.240754	-1.341326	2.569216
O	2.121491	2.456161	-0.584059
H	1.610679	2.160135	-1.397140
H	2.331090	3.384500	-0.706304
O	0.564493	1.669862	-2.497633
H	-0.250602	1.516255	-2.005741
H	0.791111	0.781884	-2.849246
B	-1.056564	-0.829234	-0.220443
F	-1.567639	-1.296835	-1.421767
F	0.313796	-1.115139	-0.123214
F	-1.744212	-1.454951	0.844295

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	1.041349
O1	H3	1.042165
O1	H8	1.019038
H4	O11	0.962945
O5	H9	0.962061
O5	H6	0.962044
O7	H10	0.961239
O7	B22	1.479156
O11	H12	0.991500
O13	H15	0.970966
O13	H14	0.958479
O16	H18	0.959525
O16	H17	1.004819
O19	H21	0.981576
O19	H20	0.964330
B22	F24	1.403240
B22	F23	1.386733
B22	F25	1.413523

Total SCF energy

	Value	Units
Total Energy	-857.97913197	Eh
Nuclear Repulsion	809.46215107	Eh
Electronic Energy	-1667.44128303	Eh
One Electron Energy	-2802.32184863	Eh
Two Electron Energy	1134.88056560	Eh
Potential Energy	-1710.76798332	Eh
Kinetic Energy	852.78885136	Eh
Virial Ratio	2.00608624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.50974	-9.40630	0.10344
y	10.40698	-9.87681	0.53017
z	2.59893	-1.89673	0.70220
μ [Debye]			2.25185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97913197	Eh
Dispersion correction	-0.01002074	Eh
Final Single Point Energy	-857.9015794	Eh
Nuclear Repulsion	809.46215107	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF60_orca
O	0.572642	1.840115	1.266536
H	0.983122	1.087682	1.858028
H	1.264240	2.144454	0.548927
H	1.738249	-0.713075	1.901184
O	0.945226	-0.967212	-3.132553
H	0.033759	-1.265727	-3.207773
O	-1.196047	0.639220	-0.123137
H	-0.197804	1.406679	0.758749
H	1.198473	-1.272471	-2.255940
H	-2.117512	0.901518	-0.049589
O	1.465475	-0.092209	2.584042
H	0.678855	-0.520567	3.009478
O	-0.775968	-1.252240	3.416020
H	-0.721702	-2.138405	3.778463
H	-1.240347	-1.341143	2.567962
O	2.121754	2.455525	-0.584700
H	1.610417	2.160698	-1.397911
H	2.331951	3.383933	-0.705656
O	0.563913	1.671193	-2.499020
H	-0.251563	1.518180	-2.007789
H	0.790375	0.782920	-2.849450
B	-1.055947	-0.829981	-0.220399
F	-1.566853	-1.297674	-1.421731
F	0.314403	-1.115323	-0.123132
F	-1.743574	-1.455941	0.844229

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	1.041399
O1	H3	1.042062
O1	H8	1.019461
H4	O11	0.962380
O5	H9	0.962168
O5	H6	0.962051
O7	H10	0.960889
O7	B22	1.479067
O11	H12	0.991593
O13	H15	0.970955
O13	H14	0.958957
O16	H18	0.959560
O16	H17	1.004839
O19	H21	0.981384
O19	H20	0.964221
B22	F24	1.403118
B22	F23	1.386708
B22	F25	1.413538

Total SCF energy

	Value	Units
Total Energy	-857.97912671	Eh
Nuclear Repulsion	809.46221865	Eh
Electronic Energy	-1667.44134536	Eh
One Electron Energy	-2802.32202711	Eh
Two Electron Energy	1134.88068175	Eh
Potential Energy	-1710.76878262	Eh
Kinetic Energy	852.78965591	Eh
Virial Ratio	2.00608529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.50412	-9.40240	0.10172
y	10.41057	-9.88304	0.52753
z	2.60240	-1.89657	0.70583
μ [Debye]			2.25466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97912671	Eh
Dispersion correction	-0.01002044	Eh
Final Single Point Energy	-857.90158064	Eh
Nuclear Repulsion	809.46221865	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF60_orca
O	0.572642	1.840115	1.266536
H	0.983122	1.087682	1.858028
H	1.264240	2.144454	0.548927
H	1.738249	-0.713075	1.901184
O	0.945226	-0.967212	-3.132553
H	0.033759	-1.265727	-3.207773
O	-1.196047	0.639220	-0.123137
H	-0.197804	1.406679	0.758749
H	1.198473	-1.272471	-2.255940
H	-2.117512	0.901518	-0.049589
O	1.465475	-0.092209	2.584042
H	0.678855	-0.520567	3.009478
O	-0.775968	-1.252240	3.416020
H	-0.721702	-2.138405	3.778463
H	-1.240347	-1.341143	2.567962
O	2.121754	2.455525	-0.584700
H	1.610417	2.160698	-1.397911
H	2.331951	3.383933	-0.705656
O	0.563913	1.671193	-2.499020
H	-0.251563	1.518180	-2.007789
H	0.790375	0.782920	-2.849450
B	-1.055947	-0.829981	-0.220399
F	-1.566853	-1.297674	-1.421731
F	0.314403	-1.115323	-0.123132
F	-1.743574	-1.455941	0.844229

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	1.041399
O1	H3	1.042062
O1	H8	1.019461
H4	O11	0.962380
O5	H9	0.962168
O5	H6	0.962051
O7	H10	0.960889
O7	B22	1.479067
O11	H12	0.991593
O13	H15	0.970955
O13	H14	0.958957
O16	H18	0.959560
O16	H17	1.004839
O19	H21	0.981384
O19	H20	0.964221
B22	F24	1.403118
B22	F23	1.386708
B22	F25	1.413538

Total SCF energy

	Value	Units
Total Energy	-857.97912861	Eh
Nuclear Repulsion	809.46221865	Eh
Electronic Energy	-1667.44134726	Eh
One Electron Energy	-2802.32218195	Eh
Two Electron Energy	1134.88083469	Eh
Potential Energy	-1710.76889026	Eh
Kinetic Energy	852.78976165	Eh
Virial Ratio	2.00608517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.50412	-9.40244	0.10169
y	10.41057	-9.88301	0.52755
z	2.60240	-1.89660	0.70580
μ [Debye]			2.25463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97912861	Eh
Dispersion correction	-0.01002044	Eh
Final Single Point Energy	-857.90158254	Eh
Nuclear Repulsion	809.46221865	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