/8H2O/8h2O-BF3/gas CONF58

Title:	/8H2O/8h2O-BF3/gas CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495801
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/gas CONF58_orca
B	0.565118	-1.686019	0.105737
F	-0.280197	-1.112693	-0.862026
F	0.074476	-2.885045	0.533096
F	1.856846	-1.800909	-0.432606
O	0.662803	-0.774422	1.303174
H	1.055343	0.158015	1.163619
H	-0.191901	-0.746102	1.896849
H	-2.833241	2.775699	1.070109
H	0.018801	2.245279	-1.484908
O	-1.457381	-0.720854	2.606777
H	-1.635037	-1.583054	2.991426
O	1.664730	1.532207	0.886396
H	1.012714	2.101704	0.433512
H	-2.148162	-0.579073	1.893840
H	2.365208	1.380935	0.235624
O	-2.779323	2.343051	0.216189
H	-1.885943	2.536837	-0.123537
O	-0.197176	2.836193	-0.709460
H	-0.056638	3.736960	-1.009171
O	0.530357	1.179160	-2.598685
H	1.460922	0.983725	-2.391355
H	0.071339	0.356800	-2.394623
O	2.988930	0.426898	-1.453997
H	3.859617	0.313783	-1.840336
H	2.703955	-0.452392	-1.145909
O	-3.064512	-0.320689	0.609391
H	-3.035653	0.642611	0.414102
H	-2.629857	-0.752351	-0.131366

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	1.364195
B1	F4	1.404128
B1	O5	1.508114
B1	F2	1.407063
O5	H6	1.021275
O5	H7	1.041043
H8	O16	0.958786
H9	O18	0.998571
O10	H14	1.002776
O10	H11	0.960680
O12	H15	0.968017
O12	H13	0.977014
O16	H17	0.975241
O18	H19	0.959666
O20	H22	0.963647
O20	H21	0.973207
O23	H24	0.959244
O23	H25	0.974310
O26	H27	0.983320
O26	H28	0.961238

Total SCF energy

	Value	Units
Total Energy	-934.26919625	Eh
Nuclear Repulsion	943.57216974	Eh
Electronic Energy	-1877.84136599	Eh
One Electron Energy	-3175.12543333	Eh
Two Electron Energy	1297.28406733	Eh
Potential Energy	-1862.89352153	Eh
Kinetic Energy	928.62432528	Eh
Virial Ratio	2.00607875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23614	5.15778	0.92164
y	19.66145	-17.89761	1.76384
z	0.24204	-0.58615	-0.34411
μ [Debye]			5.13353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26919625	Eh
Dispersion correction	-0.01150187	Eh
Final Single Point Energy	-934.18164748	Eh
Nuclear Repulsion	943.57216974	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF58_orca
B	0.562666	-1.688502	0.106754
F	-0.284961	-1.121135	-0.862116
F	0.076784	-2.887787	0.538297
F	1.853657	-1.801833	-0.435339
O	0.662094	-0.774778	1.303023
H	1.056203	0.156532	1.163955
H	-0.192820	-0.744606	1.896191
H	-2.833266	2.777246	1.069414
H	0.021671	2.247822	-1.487577
O	-1.457088	-0.720804	2.606698
H	-1.634434	-1.584846	2.987090
O	1.664964	1.531163	0.885923
H	1.012668	2.100860	0.433629
H	-2.148695	-0.575839	1.895009
H	2.365972	1.381794	0.235358
O	-2.779029	2.343680	0.216126
H	-1.886177	2.538599	-0.124037
O	-0.198287	2.834700	-0.709725
H	-0.057566	3.737097	-1.005214
O	0.529656	1.178483	-2.598472
H	1.460675	0.982744	-2.393751
H	0.071747	0.355027	-2.396792
O	2.989312	0.429250	-1.453700
H	3.860969	0.318894	-1.837636
H	2.705631	-0.450238	-1.146451
O	-3.064387	-0.320935	0.609547
H	-3.036188	0.643094	0.415993
H	-2.625628	-0.749448	-0.130352

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	1.364036
B1	F4	1.404766
B1	O5	1.508588
B1	F2	1.406800
O5	H6	1.020784
O5	H7	1.040979
H8	O16	0.958656
H9	O18	0.998930
O10	H14	1.002914
O10	H11	0.960582
O12	H15	0.967966
O12	H13	0.977044
O16	H17	0.975135
O18	H19	0.959915
O20	H22	0.963553
O20	H21	0.973150
O23	H24	0.958838
O23	H25	0.973846
O26	H27	0.983672
O26	H28	0.961032

Total SCF energy

	Value	Units
Total Energy	-934.26913713	Eh
Nuclear Repulsion	943.40904320	Eh
Electronic Energy	-1877.67818032	Eh
One Electron Energy	-3174.80289165	Eh
Two Electron Energy	1297.12471133	Eh
Potential Energy	-1862.89406363	Eh
Kinetic Energy	928.62492651	Eh
Virial Ratio	2.00607803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.21251	5.14351	0.93100
y	19.70283	-17.92107	1.78176
z	0.23362	-0.58256	-0.34894
μ [Debye]			5.18626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26913713	Eh
Dispersion correction	-0.01149778	Eh
Final Single Point Energy	-934.1816618	Eh
Nuclear Repulsion	943.4090432	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF58_orca
B	0.559789	-1.691172	0.107247
F	-0.291191	-1.127564	-0.860435
F	0.077650	-2.890094	0.543723
F	1.850057	-1.802336	-0.438527
O	0.660984	-0.775192	1.302021
H	1.056657	0.155088	1.163289
H	-0.193993	-0.743681	1.895366
H	-2.832088	2.779850	1.069095
H	0.016736	2.244037	-1.486212
O	-1.457142	-0.720014	2.606255
H	-1.631563	-1.585646	2.984491
O	1.666106	1.530460	0.886367
H	1.012444	2.098847	0.434512
H	-2.148974	-0.577465	1.894252
H	2.366186	1.381381	0.234790
O	-2.779104	2.345557	0.216158
H	-1.886046	2.538446	-0.124843
O	-0.197986	2.834196	-0.708841
H	-0.056866	3.735606	-1.007220
O	0.529669	1.178902	-2.598409
H	1.460695	0.983313	-2.394007
H	0.072087	0.354781	-2.398547
O	2.991213	0.432698	-1.453025
H	3.863994	0.324630	-1.834709
H	2.707840	-0.447166	-1.147494
O	-3.063957	-0.319194	0.609661
H	-3.035403	0.644760	0.415617
H	-2.621646	-0.746795	-0.128743

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	1.363959
B1	F4	1.405353
B1	O5	1.508889
B1	F2	1.406495
O5	H6	1.020404
O5	H7	1.041171
H8	O16	0.958603
H9	O18	0.999349
O10	H14	1.002946
O10	H11	0.960627
O12	H15	0.967930
O12	H13	0.976991
O16	H17	0.975213
O18	H19	0.959940
O20	H22	0.963588
O20	H21	0.973059
O23	H24	0.958701
O23	H25	0.973555
O26	H27	0.983705
O26	H28	0.961105

Total SCF energy

	Value	Units
Total Energy	-934.26908718	Eh
Nuclear Repulsion	943.25225501	Eh
Electronic Energy	-1877.52134219	Eh
One Electron Energy	-3174.48087236	Eh
Two Electron Energy	1296.95953018	Eh
Potential Energy	-1862.89378301	Eh
Kinetic Energy	928.62469583	Eh
Virial Ratio	2.00607823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.18499	5.12322	0.93823
y	19.72350	-17.94245	1.78105
z	0.22000	-0.57939	-0.35938
μ [Debye]			5.19769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26908718	Eh
Dispersion correction	-0.01149682	Eh
Final Single Point Energy	-934.18166462	Eh
Nuclear Repulsion	943.25225501	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF58_orca
B	0.557891	-1.691340	0.106235
F	-0.294592	-1.126489	-0.859337
F	0.075288	-2.889641	0.543969
F	1.847615	-1.802272	-0.440718
O	0.660392	-0.775235	1.300695
H	1.057410	0.154487	1.162437
H	-0.194281	-0.743208	1.894909
H	-2.832607	2.780493	1.068791
H	0.018255	2.242941	-1.486398
O	-1.456607	-0.720460	2.606562
H	-1.630637	-1.587385	2.982325
O	1.666761	1.530686	0.886423
H	1.013003	2.098716	0.434388
H	-2.148906	-0.575920	1.895250
H	2.366570	1.381241	0.234571
O	-2.779332	2.345919	0.215924
H	-1.885965	2.538441	-0.124612
O	-0.198999	2.832654	-0.709632
H	-0.057012	3.734135	-1.007072
O	0.528124	1.175588	-2.597925
H	1.459793	0.983402	-2.393171
H	0.072332	0.350960	-2.395963
O	2.992342	0.434692	-1.452694
H	3.866290	0.328452	-1.832785
H	2.710129	-0.445696	-1.147574
O	-3.062560	-0.318698	0.609793
H	-3.035638	0.645230	0.415974
H	-2.618910	-0.745450	-0.128530

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	1.363980
B1	F4	1.405294
B1	O5	1.508804
B1	F2	1.406454
O5	H6	1.020354
O5	H7	1.041433
H8	O16	0.958684
H9	O18	0.999163
O10	H11	0.960751
O10	H14	1.003063
O12	H15	0.967976
O12	H13	0.976931
O16	H17	0.975261
O18	H19	0.959843
O20	H22	0.963611
O20	H21	0.973071
O23	H24	0.958927
O23	H25	0.973563
O26	H27	0.983589
O26	H28	0.961282

Total SCF energy

	Value	Units
Total Energy	-934.26914349	Eh
Nuclear Repulsion	943.35908699	Eh
Electronic Energy	-1877.62823048	Eh
One Electron Energy	-3174.69383357	Eh
Two Electron Energy	1297.06560309	Eh
Potential Energy	-1862.89256778	Eh
Kinetic Energy	928.62342429	Eh
Virial Ratio	2.00607966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15797	5.10645	0.94848
y	19.72330	-17.94101	1.78229
z	0.22649	-0.58476	-0.35827
μ [Debye]			5.21195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26914349	Eh
Dispersion correction	-0.01150049	Eh
Final Single Point Energy	-934.18167437	Eh
Nuclear Repulsion	943.35908699	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF58_orca
B	0.555125	-1.690508	0.104744
F	-0.299500	-1.125963	-0.859477
F	0.072672	-2.888894	0.542547
F	1.843558	-1.801462	-0.444127
O	0.659342	-0.774711	1.299233
H	1.056845	0.154688	1.161178
H	-0.194684	-0.742799	1.894875
H	-2.833070	2.781515	1.068432
H	0.017499	2.240197	-1.485935
O	-1.455940	-0.721454	2.607309
H	-1.629560	-1.589911	2.979861
O	1.668266	1.530990	0.886616
H	1.014572	2.099432	0.435148
H	-2.148283	-0.574339	1.896321
H	2.367908	1.382003	0.234388
O	-2.779612	2.346672	0.215675
H	-1.886000	2.538891	-0.124560
O	-0.199250	2.830568	-0.709912
H	-0.057490	3.731676	-1.008345
O	0.527069	1.171185	-2.596120
H	1.459446	0.980757	-2.393487
H	0.072453	0.346142	-2.392964
O	2.994460	0.437693	-1.450281
H	3.869194	0.333820	-1.829544
H	2.712740	-0.444152	-1.149075
O	-3.060871	-0.318071	0.610074
H	-3.035430	0.646006	0.417085
H	-2.615310	-0.743710	-0.127818

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	1.364024
B1	F4	1.404859
B1	O5	1.508758
B1	F2	1.406704
O5	H6	1.020221
O5	H7	1.041714
H8	O16	0.958718
H9	O18	0.998864
O10	H11	0.960810
O10	H14	1.003238
O12	H15	0.968038
O12	H13	0.976865
O16	H17	0.975321
O18	H19	0.959768
O20	H22	0.963662
O20	H21	0.972959
O23	H24	0.959057
O23	H25	0.973520
O26	H27	0.983533
O26	H28	0.961342

Total SCF energy

	Value	Units
Total Energy	-934.26920687	Eh
Nuclear Repulsion	943.51632218	Eh
Electronic Energy	-1877.78552905	Eh
One Electron Energy	-3175.00889074	Eh
Two Electron Energy	1297.22336169	Eh
Potential Energy	-1862.89218305	Eh
Kinetic Energy	928.62297618	Eh
Virial Ratio	2.00608022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.12464	5.08204	0.95740
y	19.71950	-17.93508	1.78442
z	0.23797	-0.59858	-0.36061
μ [Debye]			5.22821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26920687	Eh
Dispersion correction	-0.01150516	Eh
Final Single Point Energy	-934.18168295	Eh
Nuclear Repulsion	943.51632218	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF58_orca
B	0.550686	-1.688735	0.102012
F	-0.307095	-1.124919	-0.860701
F	0.068871	-2.887584	0.539580
F	1.837045	-1.799664	-0.450013
O	0.657639	-0.773874	1.296881
H	1.056626	0.154873	1.159746
H	-0.195326	-0.742154	1.894631
H	-2.833191	2.783915	1.068344
H	0.016685	2.236140	-1.485414
O	-1.455040	-0.723052	2.608083
H	-1.627051	-1.592965	2.977859
O	1.669791	1.531446	0.886896
H	1.016242	2.099886	0.435405
H	-2.147169	-0.575564	1.896830
H	2.369191	1.381994	0.234373
O	-2.780282	2.348487	0.215892
H	-1.886414	2.539368	-0.124522
O	-0.199960	2.828046	-0.710702
H	-0.058485	3.728517	-1.011259
O	0.525119	1.164289	-2.594558
H	1.458444	0.977703	-2.393852
H	0.072998	0.339006	-2.386646
O	2.997742	0.441587	-1.448793
H	3.874279	0.340499	-1.824489
H	2.718668	-0.440544	-1.146764
O	-3.058734	-0.316403	0.610951
H	-3.033881	0.647669	0.417968
H	-2.611247	-0.741672	-0.125885

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	1.364130
B1	O5	1.508682
B1	F4	1.404192
B1	F2	1.407300
O5	H6	1.020082
O5	H7	1.042046
H8	O16	0.958682
H9	O18	0.998732
O10	H11	0.960766
O10	H14	1.003332
O12	H15	0.968134
O12	H13	0.976778
O16	H17	0.975355
O18	H19	0.959790
O20	H21	0.972724
O20	H22	0.963708
O23	H24	0.959001
O23	H25	0.973272
O26	H27	0.983512
O26	H28	0.961263

Total SCF energy

	Value	Units
Total Energy	-934.26928350	Eh
Nuclear Repulsion	943.71222129	Eh
Electronic Energy	-1877.98150479	Eh
One Electron Energy	-3175.39475520	Eh
Two Electron Energy	1297.41325040	Eh
Potential Energy	-1862.89355935	Eh
Kinetic Energy	928.62427584	Eh
Virial Ratio	2.00607889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.06861	5.04366	0.97505
y	19.70783	-17.92324	1.78459
z	0.26920	-0.62224	-0.35304
μ [Debye]			5.24628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2692835	Eh
Dispersion correction	-0.0115119	Eh
Final Single Point Energy	-934.18169287	Eh
Nuclear Repulsion	943.71222129	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF58_orca
B	0.548902	-1.688051	0.100582
F	-0.310672	-1.124028	-0.860959
F	0.067736	-2.887141	0.538380
F	1.834536	-1.798050	-0.452811
O	0.656755	-0.773634	1.295493
H	1.056263	0.155008	1.158938
H	-0.195576	-0.742478	1.894312
H	-2.832885	2.785252	1.068456
H	0.015674	2.233917	-1.485243
O	-1.454275	-0.724444	2.608531
H	-1.626529	-1.594801	2.977032
O	1.669691	1.531442	0.886933
H	1.016152	2.099782	0.435291
H	-2.146892	-0.575284	1.898047
H	2.369363	1.382324	0.234625
O	-2.780381	2.349116	0.216370
H	-1.886637	2.539396	-0.124583
O	-0.199923	2.827592	-0.711380
H	-0.059007	3.727423	-1.014328
O	0.525003	1.161589	-2.594252
H	1.458667	0.976482	-2.394241
H	0.074135	0.336409	-2.383041
O	3.000731	0.443549	-1.446266
H	3.877161	0.342547	-1.821826
H	2.719814	-0.439202	-1.148245
O	-3.057745	-0.315946	0.612002
H	-3.033472	0.648280	0.419190
H	-2.610437	-0.740732	-0.125149

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	1.364186
B1	O5	1.508510
B1	F4	1.403994
B1	F2	1.407676
O5	H6	1.020113
O5	H7	1.042124
H8	O16	0.958656
H9	O18	0.998897
O10	H11	0.960721
O10	H14	1.003372
O12	H15	0.968134
O12	H13	0.976783
O16	H17	0.975312
O18	H19	0.959860
O20	H21	0.972624
O20	H22	0.963750
O23	H24	0.958841
O23	H25	0.973129
O26	H27	0.983614
O26	H28	0.961207

Total SCF energy

	Value	Units
Total Energy	-934.26931640	Eh
Nuclear Repulsion	943.78749823	Eh
Electronic Energy	-1878.05681463	Eh
One Electron Energy	-3175.54222091	Eh
Two Electron Energy	1297.48540628	Eh
Potential Energy	-1862.89279455	Eh
Kinetic Energy	928.62347815	Eh
Virial Ratio	2.00607979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.05030	5.02691	0.97660
y	19.70012	-17.91658	1.78355
z	0.27967	-0.63337	-0.35370
μ [Debye]			5.24615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2693164	Eh
Dispersion correction	-0.01151476	Eh
Final Single Point Energy	-934.18169777	Eh
Nuclear Repulsion	943.78749823	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF58_orca
B	0.548902	-1.688051	0.100582
F	-0.310672	-1.124028	-0.860959
F	0.067736	-2.887141	0.538380
F	1.834536	-1.798050	-0.452811
O	0.656755	-0.773634	1.295493
H	1.056263	0.155008	1.158938
H	-0.195576	-0.742478	1.894312
H	-2.832885	2.785252	1.068456
H	0.015674	2.233917	-1.485243
O	-1.454275	-0.724444	2.608531
H	-1.626529	-1.594801	2.977032
O	1.669691	1.531442	0.886933
H	1.016152	2.099782	0.435291
H	-2.146892	-0.575284	1.898047
H	2.369363	1.382324	0.234625
O	-2.780381	2.349116	0.216370
H	-1.886637	2.539396	-0.124583
O	-0.199923	2.827592	-0.711380
H	-0.059007	3.727423	-1.014328
O	0.525003	1.161589	-2.594252
H	1.458667	0.976482	-2.394241
H	0.074135	0.336409	-2.383041
O	3.000731	0.443549	-1.446266
H	3.877161	0.342547	-1.821826
H	2.719814	-0.439202	-1.148245
O	-3.057745	-0.315946	0.612002
H	-3.033472	0.648280	0.419190
H	-2.610437	-0.740732	-0.125149

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	1.364186
B1	O5	1.508510
B1	F4	1.403994
B1	F2	1.407676
O5	H6	1.020113
O5	H7	1.042124
H8	O16	0.958656
H9	O18	0.998897
O10	H11	0.960721
O10	H14	1.003372
O12	H15	0.968134
O12	H13	0.976783
O16	H17	0.975312
O18	H19	0.959860
O20	H21	0.972624
O20	H22	0.963750
O23	H24	0.958841
O23	H25	0.973129
O26	H27	0.983614
O26	H28	0.961207

Total SCF energy

	Value	Units
Total Energy	-934.26931907	Eh
Nuclear Repulsion	943.78749823	Eh
Electronic Energy	-1878.05681730	Eh
One Electron Energy	-3175.54240296	Eh
Two Electron Energy	1297.48558566	Eh
Potential Energy	-1862.89297282	Eh
Kinetic Energy	928.62365375	Eh
Virial Ratio	2.00607961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.05030	5.02691	0.97661
y	19.70012	-17.91658	1.78355
z	0.27967	-0.63334	-0.35367
μ [Debye]			5.24614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26931907	Eh
Dispersion correction	-0.01151476	Eh
Final Single Point Energy	-934.18170044	Eh
Nuclear Repulsion	943.78749823	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