/9H2O/9Agua-BF3/water CONF47

Title:	/9H2O/9Agua-BF3/water CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498000
Program:	Orca 5.0.3 - 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/9Agua-BF3/water CONF47_orca
B	-0.180884	-1.561232	0.504108
F	-0.426441	-2.111230	1.754590
F	0.877269	-2.227274	-0.126606
F	-1.329219	-1.656854	-0.290770
O	0.214025	-0.135264	0.689105
H	-0.579354	0.511222	0.928289
H	0.762793	0.300843	-0.097481
H	-2.764070	2.632619	-1.804538
H	0.515818	3.604699	-0.017100
H	3.078991	-1.040086	1.986065
O	1.466521	0.935073	-1.168149
H	1.230287	1.892802	-1.101822
O	-1.692902	1.392559	1.183129
H	-2.424059	0.792125	1.455432
H	2.439263	0.849006	-0.979819
H	-1.931198	1.726179	0.290553
O	0.513615	3.453649	-0.968382
H	-0.406617	3.189480	-1.163536
O	-1.972463	2.285283	-1.381913
H	-1.667836	1.531257	-1.937976
O	3.453135	-1.471232	1.210358
H	2.684266	-1.837134	0.755611
O	-3.561687	-0.453148	1.937472
H	-3.675352	-0.963059	1.129003
H	-3.018014	-1.022358	2.492478
O	-0.880844	0.205116	-2.755450
H	0.020334	0.366867	-2.434800
H	-1.179013	-0.542893	-2.225164
O	4.013462	0.582647	-0.509814
H	4.463823	0.177505	-1.258317
H	3.880812	-0.152810	0.129070

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	O5	1.491161
B1	F3	1.400393
B1	F4	1.399874
B1	F2	1.387985
O5	H7	1.053591
O5	H6	1.051001
H8	O19	0.962235
H9	O17	0.963202
H10	O21	0.963116
O11	H15	0.994536
O11	H12	0.988661
O13	H16	0.982232
O13	H14	0.984510
O17	H18	0.977086
O19	H20	0.985169
O21	H22	0.965318
O23	H24	0.962575
O23	H25	0.963126
O26	H28	0.964171
O26	H27	0.970104
O29	H31	0.983192
O29	H30	0.962924

Solvation input


CPCM Dielectric	-0.07795530Eh
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	-1010.60159805	Eh
Nuclear Repulsion	1073.98291262	Eh
Electronic Energy	-2084.58451067	Eh
One Electron Energy	-3539.90815447	Eh
Two Electron Energy	1455.32364380	Eh
Potential Energy	-2014.91429979	Eh
Kinetic Energy	1004.31270174	Eh
Virial Ratio	2.00626189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.86773	-2.96509	-1.09736
y	18.69291	-17.33572	1.35719
z	-5.18877	4.87058	-0.31819
μ [Debye]			4.50939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60159805	Eh
Dispersion correction	-0.0132437	Eh
Final Single Point Energy	-1010.51026489	Eh
CPCM Dielectric	-0.0779553	Eh
Nuclear Repulsion	1073.98291262	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF47_orca
B	-0.180112	-1.561188	0.505637
F	-0.424154	-2.109635	1.756425
F	0.879421	-2.224876	-0.124293
F	-1.328122	-1.661508	-0.288579
O	0.212393	-0.134693	0.688990
H	-0.581563	0.510403	0.927654
H	0.758740	0.300897	-0.099433
H	-2.764722	2.632356	-1.804390
H	0.522662	3.609978	-0.018448
H	3.081940	-1.037502	1.985201
O	1.468181	0.934455	-1.166457
H	1.227920	1.892175	-1.109844
O	-1.693958	1.390966	1.185114
H	-2.425734	0.788052	1.449551
H	2.440523	0.853809	-0.974038
H	-1.927575	1.730687	0.293424
O	0.513084	3.453066	-0.968319
H	-0.409300	3.189334	-1.155234
O	-1.973437	2.284794	-1.381225
H	-1.664502	1.534660	-1.940543
O	3.453734	-1.471746	1.210530
H	2.683751	-1.836817	0.758268
O	-3.564344	-0.454633	1.935919
H	-3.672390	-0.961579	1.124024
H	-3.021147	-1.024343	2.491277
O	-0.882368	0.202681	-2.755454
H	0.018634	0.366755	-2.436374
H	-1.179307	-0.541472	-2.220201
O	4.015141	0.580469	-0.511050
H	4.459957	0.173912	-1.261248
H	3.881125	-0.155094	0.126714

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	O5	1.490827
B1	F3	1.399966
B1	F4	1.399561
B1	F2	1.387379
O5	H7	1.053492
O5	H6	1.050464
H8	O19	0.962289
H9	O17	0.962792
H10	O21	0.962764
O11	H15	0.994474
O11	H12	0.989019
O13	H16	0.982394
O13	H14	0.984342
O17	H18	0.977386
O19	H20	0.985382
O21	H22	0.964724
O23	H24	0.963245
O23	H25	0.963356
O26	H28	0.963552
O26	H27	0.969813
O29	H31	0.982729
O29	H30	0.962261

Solvation input


CPCM Dielectric	-0.07811532Eh
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	-1010.60162272	Eh
Nuclear Repulsion	1073.95439663	Eh
Electronic Energy	-2084.55601935	Eh
One Electron Energy	-3539.83401579	Eh
Two Electron Energy	1455.27799644	Eh
Potential Energy	-2014.92325325	Eh
Kinetic Energy	1004.32163053	Eh
Virial Ratio	2.00625297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.85782	-2.95635	-1.09853
y	18.71155	-17.32990	1.38165
z	-5.21382	4.88156	-0.33226
μ [Debye]			4.56543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60162272	Eh
Dispersion correction	-0.01324242	Eh
Final Single Point Energy	-1010.51029358	Eh
CPCM Dielectric	-0.07811532	Eh
Nuclear Repulsion	1073.95439663	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF47_orca
B	-0.179336	-1.561418	0.506449
F	-0.423412	-2.109424	1.757247
F	0.880466	-2.224758	-0.123179
F	-1.327106	-1.662628	-0.287843
O	0.212284	-0.134684	0.689409
H	-0.581829	0.510191	0.928022
H	0.759012	0.301657	-0.098392
H	-2.763916	2.634194	-1.803754
H	0.522377	3.612128	-0.019109
H	3.083549	-1.036379	1.985446
O	1.466363	0.935057	-1.166376
H	1.229964	1.893143	-1.102637
O	-1.693878	1.391504	1.184631
H	-2.424923	0.789603	1.453401
H	2.439179	0.849178	-0.978632
H	-1.929396	1.727693	0.292215
O	0.514428	3.454134	-0.968735
H	-0.407454	3.189766	-1.157449
O	-1.972261	2.286793	-1.381123
H	-1.667193	1.532709	-1.937117
O	3.454730	-1.471242	1.210880
H	2.684425	-1.836346	0.759254
O	-3.564627	-0.455016	1.932222
H	-3.671718	-0.962311	1.120394
H	-3.023605	-1.025253	2.489229
O	-0.883833	0.203071	-2.755024
H	0.018020	0.365665	-2.438072
H	-1.180145	-0.541146	-2.219551
O	4.013810	0.580106	-0.512575
H	4.459139	0.172939	-1.262078
H	3.881351	-0.154573	0.126442

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	O5	1.490775
B1	F3	1.399868
B1	F4	1.399471
B1	F2	1.387220
O5	H7	1.053535
O5	H6	1.050436
H8	O19	0.962300
H9	O17	0.962712
H10	O21	0.962722
O11	H15	0.994482
O11	H12	0.988876
O13	H16	0.982292
O13	H14	0.984352
O17	H18	0.977430
O19	H20	0.985311
O21	H22	0.964695
O23	H24	0.963266
O23	H25	0.963396
O26	H28	0.963531
O26	H27	0.969657
O29	H31	0.982671
O29	H30	0.962215

Solvation input


CPCM Dielectric	-0.07806586Eh
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	-1010.60160977	Eh
Nuclear Repulsion	1073.95832980	Eh
Electronic Energy	-2084.55993957	Eh
One Electron Energy	-3539.84719375	Eh
Two Electron Energy	1455.28725417	Eh
Potential Energy	-2014.92464650	Eh
Kinetic Energy	1004.32303673	Eh
Virial Ratio	2.00625155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.85041	-2.94970	-1.09929
y	18.70651	-17.33480	1.37171
z	-5.21492	4.89069	-0.32424
μ [Debye]			4.54347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60160977	Eh
Dispersion correction	-0.01324115	Eh
Final Single Point Energy	-1010.5102901	Eh
CPCM Dielectric	-0.07806586	Eh
Nuclear Repulsion	1073.9583298	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF47_orca
B	-0.178705	-1.561584	0.507484
F	-0.422960	-2.109642	1.758335
F	0.880756	-2.225513	-0.122311
F	-1.326505	-1.662146	-0.286949
O	0.212832	-0.134713	0.690237
H	-0.580991	0.510708	0.929118
H	0.760654	0.302240	-0.096621
H	-2.763413	2.635265	-1.802205
H	0.524619	3.612341	-0.020468
H	3.084809	-1.035365	1.986097
O	1.466576	0.934735	-1.165791
H	1.228197	1.892503	-1.104899
O	-1.694804	1.390741	1.185504
H	-2.426650	0.788808	1.452197
H	2.439165	0.851302	-0.975972
H	-1.929534	1.729547	0.293917
O	0.514631	3.454526	-0.970265
H	-0.407580	3.190772	-1.157716
O	-1.972196	2.286811	-1.379661
H	-1.666360	1.534639	-1.937630
O	3.455821	-1.470946	1.211696
H	2.685180	-1.835767	0.759892
O	-3.565981	-0.456359	1.929256
H	-3.672906	-0.963658	1.117726
H	-3.023931	-1.025908	2.485780
O	-0.884973	0.202378	-2.754423
H	0.017039	0.364567	-2.437671
H	-1.181988	-0.541131	-2.217868
O	4.014581	0.579308	-0.513654
H	4.457215	0.171510	-1.264791
H	3.881871	-0.155610	0.125241

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	O5	1.490859
B1	F3	1.399965
B1	F4	1.399529
B1	F2	1.387320
O5	H7	1.053652
O5	H6	1.050613
H8	O19	0.962283
H9	O17	0.962871
H10	O21	0.962849
O11	H15	0.994445
O11	H12	0.988864
O13	H16	0.982250
O13	H14	0.984402
O17	H18	0.977332
O19	H20	0.985204
O21	H22	0.964940
O23	H24	0.962999
O23	H25	0.963288
O26	H28	0.963802
O26	H27	0.969671
O29	H31	0.982804
O29	H30	0.962513

Solvation input


CPCM Dielectric	-0.07809882Eh
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	-1010.60157017	Eh
Nuclear Repulsion	1073.87794632	Eh
Electronic Energy	-2084.47951649	Eh
One Electron Energy	-3539.68749733	Eh
Two Electron Energy	1455.20798083	Eh
Potential Energy	-2014.92100937	Eh
Kinetic Energy	1004.31943920	Eh
Virial Ratio	2.00625511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.84602	-2.94546	-1.09944
y	18.71417	-17.33315	1.38102
z	-5.22486	4.89742	-0.32744
μ [Debye]			4.56336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60157017	Eh
Dispersion correction	-0.01323902	Eh
Final Single Point Energy	-1010.5102696	Eh
CPCM Dielectric	-0.07809882	Eh
Nuclear Repulsion	1073.87794632	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF47_orca
B	-0.177407	-1.561955	0.509984
F	-0.420239	-2.109256	1.761430
F	0.882795	-2.224885	-0.119654
F	-1.325356	-1.665037	-0.284029
O	0.212400	-0.134439	0.691119
H	-0.581903	0.510248	0.930300
H	0.758975	0.302214	-0.096986
H	-2.762833	2.637110	-1.800354
H	0.528045	3.617389	-0.022792
H	3.088285	-1.033506	1.986578
O	1.465926	0.935184	-1.164721
H	1.228566	1.893290	-1.105305
O	-1.695905	1.390355	1.186919
H	-2.428003	0.787383	1.450679
H	2.438595	0.850875	-0.975847
H	-1.928905	1.730540	0.295432
O	0.516032	3.455440	-0.971914
H	-0.406633	3.191525	-1.156861
O	-1.971485	2.288671	-1.378080
H	-1.666680	1.535739	-1.935490
O	3.457555	-1.470402	1.212039
H	2.685864	-1.835487	0.762160
O	-3.568428	-0.458342	1.923655
H	-3.671303	-0.963621	1.110332
H	-3.028665	-1.029020	2.481196
O	-0.888309	0.201116	-2.753021
H	0.014068	0.365208	-2.438294
H	-1.183342	-0.541470	-2.214012
O	4.014437	0.577498	-0.516719
H	4.456121	0.168335	-1.267723
H	3.882204	-0.156344	0.123549

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	O5	1.490826
B1	F3	1.399982
B1	F4	1.399596
B1	F2	1.387308
O5	H7	1.053812
O5	H6	1.050593
H8	O19	0.962266
H9	O17	0.962915
H10	O21	0.962886
O11	H15	0.994418
O11	H12	0.988856
O13	H16	0.982224
O13	H14	0.984435
O17	H18	0.977327
O19	H20	0.985149
O21	H22	0.964979
O23	H24	0.963008
O23	H25	0.963260
O26	H28	0.963851
O26	H27	0.969672
O29	H31	0.982829
O29	H30	0.962552

Solvation input


CPCM Dielectric	-0.07813746Eh
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	-1010.60159230	Eh
Nuclear Repulsion	1073.76265986	Eh
Electronic Energy	-2084.36425216	Eh
One Electron Energy	-3539.45581481	Eh
Two Electron Energy	1455.09156265	Eh
Potential Energy	-2014.92081099	Eh
Kinetic Energy	1004.31921869	Eh
Virial Ratio	2.00625536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83350	-2.93219	-1.09868
y	18.72302	-17.33544	1.38757
z	-5.24934	4.91777	-0.33157
μ [Debye]			4.57693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6015923	Eh
Dispersion correction	-0.01323555	Eh
Final Single Point Energy	-1010.51030739	Eh
CPCM Dielectric	-0.07813746	Eh
Nuclear Repulsion	1073.76265986	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF47_orca
B	-0.176545	-1.561943	0.511674
F	-0.419730	-2.109199	1.763086
F	0.884141	-2.224775	-0.117306
F	-1.324174	-1.665526	-0.282825
O	0.212640	-0.134282	0.692603
H	-0.582151	0.509791	0.931262
H	0.759056	0.302429	-0.095817
H	-2.762418	2.638978	-1.798881
H	0.528451	3.617756	-0.023508
H	3.089468	-1.031909	1.986956
O	1.465500	0.935279	-1.163710
H	1.228441	1.893591	-1.105149
O	-1.696168	1.390208	1.187235
H	-2.428083	0.787107	1.451179
H	2.438429	0.850847	-0.976190
H	-1.929241	1.729254	0.295358
O	0.517476	3.456867	-0.972637
H	-0.405005	3.193035	-1.158829
O	-1.970916	2.290479	-1.376927
H	-1.666777	1.537265	-1.934303
O	3.459188	-1.469596	1.213173
H	2.687774	-1.834475	0.762884
O	-3.569724	-0.459468	1.919287
H	-3.673231	-0.965135	1.106198
H	-3.029840	-1.030093	2.476804
O	-0.890181	0.201014	-2.751271
H	0.012394	0.362651	-2.436111
H	-1.186969	-0.541444	-2.213268
O	4.014432	0.576151	-0.518500
H	4.455384	0.167687	-1.270164
H	3.882853	-0.158187	0.121252

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	O5	1.490777
B1	F3	1.400006
B1	F4	1.399647
B1	F2	1.387321
O5	H7	1.053989
O5	H6	1.050467
H8	O19	0.962274
H9	O17	0.962731
H10	O21	0.962810
O11	H15	0.994426
O11	H12	0.988933
O13	H16	0.982202
O13	H14	0.984427
O17	H18	0.977367
O19	H20	0.985140
O21	H22	0.964871
O23	H24	0.963082
O23	H25	0.963282
O26	H28	0.963729
O26	H27	0.969584
O29	H31	0.982776
O29	H30	0.962435

Solvation input


CPCM Dielectric	-0.07814199Eh
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	-1010.60159684	Eh
Nuclear Repulsion	1073.71176043	Eh
Electronic Energy	-2084.31335726	Eh
One Electron Energy	-3539.35402570	Eh
Two Electron Energy	1455.04066843	Eh
Potential Energy	-2014.92169635	Eh
Kinetic Energy	1004.32009951	Eh
Virial Ratio	2.00625448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.82264	-2.92570	-1.10306
y	18.72109	-17.33655	1.38454
z	-5.26835	4.92909	-0.33926
μ [Debye]			4.58144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60159684	Eh
Dispersion correction	-0.01323377	Eh
Final Single Point Energy	-1010.51032566	Eh
CPCM Dielectric	-0.07814199	Eh
Nuclear Repulsion	1073.71176043	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF47_orca
B	-0.176545	-1.561943	0.511674
F	-0.419730	-2.109199	1.763086
F	0.884141	-2.224775	-0.117306
F	-1.324174	-1.665526	-0.282825
O	0.212640	-0.134282	0.692603
H	-0.582151	0.509791	0.931262
H	0.759056	0.302429	-0.095817
H	-2.762418	2.638978	-1.798881
H	0.528451	3.617756	-0.023508
H	3.089468	-1.031909	1.986956
O	1.465500	0.935279	-1.163710
H	1.228441	1.893591	-1.105149
O	-1.696168	1.390208	1.187235
H	-2.428083	0.787107	1.451179
H	2.438429	0.850847	-0.976190
H	-1.929241	1.729254	0.295358
O	0.517476	3.456867	-0.972637
H	-0.405005	3.193035	-1.158829
O	-1.970916	2.290479	-1.376927
H	-1.666777	1.537265	-1.934303
O	3.459188	-1.469596	1.213173
H	2.687774	-1.834475	0.762884
O	-3.569724	-0.459468	1.919287
H	-3.673231	-0.965135	1.106198
H	-3.029840	-1.030093	2.476804
O	-0.890181	0.201014	-2.751271
H	0.012394	0.362651	-2.436111
H	-1.186969	-0.541444	-2.213268
O	4.014432	0.576151	-0.518500
H	4.455384	0.167687	-1.270164
H	3.882853	-0.158187	0.121252

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	O5	1.490777
B1	F3	1.400006
B1	F4	1.399647
B1	F2	1.387321
O5	H7	1.053989
O5	H6	1.050467
H8	O19	0.962274
H9	O17	0.962731
H10	O21	0.962810
O11	H15	0.994426
O11	H12	0.988933
O13	H16	0.982202
O13	H14	0.984427
O17	H18	0.977367
O19	H20	0.985140
O21	H22	0.964871
O23	H24	0.963082
O23	H25	0.963282
O26	H28	0.963729
O26	H27	0.969584
O29	H31	0.982776
O29	H30	0.962435

Solvation input


CPCM Dielectric	-0.07814236Eh
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	-1010.60158195	Eh
Nuclear Repulsion	1073.71176043	Eh
Electronic Energy	-2084.31334238	Eh
One Electron Energy	-3539.35402146	Eh
Two Electron Energy	1455.04067908	Eh
Potential Energy	-2014.92152066	Eh
Kinetic Energy	1004.31993871	Eh
Virial Ratio	2.00625462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.82264	-2.92558	-1.10294
y	18.72109	-17.33632	1.38478
z	-5.26835	4.92914	-0.33922
μ [Debye]			4.58170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60158195	Eh
Dispersion correction	-0.01323377	Eh
Final Single Point Energy	-1010.51031078	Eh
CPCM Dielectric	-0.07814236	Eh
Nuclear Repulsion	1073.71176043	Eh

Report data

This HTML file

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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances