Cyfluthrin_CONF136_octanol

Title:	Cyfluthrin_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455047
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_CONF136_octanol
Cl	-5.349589	2.314019	0.429066
Cl	-5.204568	5.055439	-0.457341
F	4.539665	-3.110176	-1.794924
O	0.984183	1.645278	0.166490
O	-0.651933	0.150955	0.464841
O	2.578854	-3.824845	-0.192473
N	3.481275	2.636940	2.068805
C	-1.793272	1.508512	-2.129530
C	-2.516430	2.024522	-0.919681
C	-0.999032	2.048570	-0.955937
C	-1.745121	2.340265	-3.388219
C	-1.858652	0.027159	-2.407090
C	-3.238303	3.302707	-0.930649
C	-0.251396	1.164527	-0.045715
C	-4.431404	3.517466	-0.390816
C	1.837626	0.893452	1.026739
C	2.582551	-0.179059	0.272262
C	2.755324	1.878335	1.603744
C	2.218755	-1.509703	0.446168
C	3.592513	0.163183	-0.616897
C	2.881071	-2.506369	-0.254600
C	4.255571	-0.827985	-1.322528
C	3.899650	-2.143971	-1.129813
C	1.972552	-4.346139	0.924475
C	2.533277	-4.196835	2.185607
C	0.817204	-5.087210	0.737716
C	1.917604	-4.801769	3.271310
C	0.218762	-5.697224	1.831672
C	0.762681	-5.553751	3.099992
H	-2.938983	1.251565	-0.288054
H	-0.536522	3.014027	-1.126033
H	-1.597074	3.402303	-3.197055
H	-0.923523	2.008284	-4.024845
H	-2.670610	2.227465	-3.955535
H	-0.945158	-0.317980	-2.894939
H	-2.014162	-0.575159	-1.515352
H	-2.690068	-0.175547	-3.084496
H	-2.764921	4.147737	-1.416356
H	1.272747	0.455836	1.855246
H	1.419201	-1.765567	1.129864
H	3.880792	1.196488	-0.763621
H	5.053203	-0.581757	-2.011108
H	3.441916	-3.623493	2.321138
H	0.396123	-5.192174	-0.254201
H	2.351441	-4.690047	4.256485
H	-0.680480	-6.281688	1.688072
H	0.291858	-6.027588	3.951210

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	1.721498
Cl2	C15	1.722663
F3	C23	1.336242
O4	C16	1.426056
O4	C14	1.342687
O5	C14	1.203506
O6	C24	1.373653
O6	C21	1.354095
N7	C18	1.148376
C8	C12	1.508549
C8	C10	1.516509
C8	C11	1.509447
C8	C9	1.500986
C9	C10	1.518022
C9	C13	1.467984
C9	H30	1.083959
C10	H31	1.083954
C10	C14	1.472751
C11	H33	1.091113
C11	H32	1.089214
C11	H34	1.091376
C12	H35	1.091599
C12	H37	1.091431
C12	H36	1.087275
C13	C15	1.327038
C13	H38	1.083549
C16	C17	1.508121
C16	H39	1.094084
C16	C18	1.464616
C17	C19	1.390397
C17	C20	1.388437
C19	H40	1.082679
C19	C21	1.386752
C20	H41	1.082752
C20	C22	1.385632
C21	C23	1.390983
C22	H42	1.082122
C22	C23	1.376822
C24	C25	1.388221
C24	C26	1.385242
C25	H43	1.082919
C25	C27	1.386993
C26	H44	1.082694
C26	C28	1.388161
C27	H45	1.082250
C27	C29	1.388767
C28	H46	1.082061
C28	C29	1.387468
C29	H47	1.082020

Solvation input


CPCM Dielectric	-0.03103755Eh
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	-2149.93931862	Eh
Nuclear Repulsion	2870.63104427	Eh
Electronic Energy	-5020.57036290	Eh
One Electron Energy	-8654.40403111	Eh
Two Electron Energy	3633.83366822	Eh
Potential Energy	-4293.41055632	Eh
Kinetic Energy	2143.47123770	Eh
Virial Ratio	2.00301757
Dispersion correction	-0.023228379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.56538	-10.99610	-0.43072
y	-17.19752	16.74559	-0.45193
z	-7.10757	6.11890	-0.98867
μ [Debye]			2.97210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93931862	Eh
Final Single Point Energy	-2149.962547
CPCM Dielectric	-0.03103755	Eh
Nuclear Repulsion	2870.63104427	Eh
Dispersion correction	-0.023228379	Eh

Report data

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