Cyfluthrin_CONF32_octanol

Title:	Cyfluthrin_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455123
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF32_octanol
Cl	-5.257451	1.365983	0.334905
Cl	-5.694320	4.144003	-0.314597
F	4.269750	-2.849928	-1.864335
O	1.145006	2.065373	0.362081
O	-0.262776	0.353053	0.650009
O	3.167198	-3.395568	0.474136
N	3.920841	3.155404	1.771968
C	-1.462439	1.625759	-1.994565
C	-2.363035	1.846079	-0.812864
C	-0.898804	2.217308	-0.715338
C	-1.536512	2.558582	-3.178285
C	-1.143484	0.203606	-2.383940
C	-3.359603	2.923606	-0.784863
C	-0.020301	1.427452	0.164341
C	-4.596844	2.815784	-0.317746
C	2.130272	1.369070	1.119143
C	2.752338	0.245081	0.327349
C	3.125412	2.383009	1.473537
C	2.667018	-1.052496	0.809364
C	3.365451	0.504009	-0.892796
C	3.177821	-2.103290	0.063598
C	3.891535	-0.540175	-1.635618
C	3.782322	-1.828826	-1.155257
C	2.051852	-3.937286	1.056624
C	2.274759	-4.953842	1.974792
C	0.760135	-3.549049	0.723416
C	1.192625	-5.587020	2.566836
C	-0.312022	-4.185917	1.333584
C	-0.104769	-5.203128	2.254841
H	-2.635758	0.940730	-0.282546
H	-0.654391	3.272424	-0.769687
H	-0.621474	2.490265	-3.769173
H	-2.370690	2.284966	-3.827220
H	-1.662743	3.602706	-2.894680
H	-0.144439	0.136750	-2.819288
H	-1.197467	-0.497114	-1.553431
H	-1.854613	-0.135056	-3.139604
H	-3.068026	3.895059	-1.166237
H	1.709821	0.987547	2.055226
H	2.193753	-1.246353	1.764296
H	3.439728	1.515102	-1.273945
H	4.373652	-0.358269	-2.587417
H	3.288639	-5.247694	2.217527
H	0.576538	-2.764672	-0.000495
H	1.369176	-6.380539	3.281486
H	-1.319001	-3.881801	1.077659
H	-0.947262	-5.693701	2.724135

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721708
Cl2	C15	1.722971
F3	C23	1.335300
O4	C14	1.343125
O4	C16	1.424335
O5	C14	1.203744
O6	C21	1.355963
O6	C24	1.369944
N7	C18	1.148200
C8	C9	1.502009
C8	C11	1.508920
C8	C10	1.517905
C8	C12	1.508597
C9	C13	1.467991
C9	C10	1.513702
C9	H30	1.084100
C10	C14	1.472914
C10	H31	1.084417
C11	H34	1.089294
C11	H32	1.091380
C11	H33	1.091712
C12	H36	1.087965
C12	H35	1.091828
C12	H37	1.091524
C13	C15	1.326872
C13	H38	1.083598
C16	H39	1.094801
C16	C18	1.464231
C16	C17	1.509058
C17	C20	1.389858
C17	C19	1.386840
C19	H40	1.083261
C19	C21	1.386093
C20	H41	1.083098
C20	C22	1.385233
C21	C23	1.387934
C22	H42	1.082334
C22	C23	1.379600
C24	C26	1.389348
C24	C25	1.387842
C25	H43	1.083154
C25	C27	1.386522
C26	H44	1.083052
C26	C28	1.388318
C27	H45	1.082390
C27	C29	1.388505
C28	C29	1.387943
C28	H46	1.082585
C29	H47	1.081986

Solvation input


CPCM Dielectric	-0.03210065Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93907968	Eh
Nuclear Repulsion	2919.34273234	Eh
Electronic Energy	-5069.28181202	Eh
One Electron Energy	-8751.57410429	Eh
Two Electron Energy	3682.29229227	Eh
Potential Energy	-4293.40718106	Eh
Kinetic Energy	2143.46810138	Eh
Virial Ratio	2.00301893
Dispersion correction	-0.024591553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.34212	-12.10005	-0.75793
y	-11.65882	11.62285	-0.03597
z	-8.63973	7.48450	-1.15523
μ [Debye]			3.51312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93907968	Eh
Final Single Point Energy	-2149.96367123
CPCM Dielectric	-0.03210065	Eh
Nuclear Repulsion	2919.34273234	Eh
Dispersion correction	-0.024591553	Eh

Report data

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