Cyfluthrin_CONF72_octanol

Title:	Cyfluthrin_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455175
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_CONF72_octanol
Cl	-3.264720	5.809385	-1.125869
Cl	-5.752797	4.375507	-1.407035
F	4.306198	-2.176766	2.819777
O	0.023582	0.289912	-0.931077
O	0.689881	2.393620	-0.556398
O	2.357978	-3.644686	1.801366
N	0.977941	-1.733281	-3.374075
C	-1.797338	2.439663	1.335130
C	-2.158125	3.095156	0.034198
C	-1.530479	1.712847	0.029500
C	-2.882269	1.853408	2.205932
C	-0.665312	3.035989	2.134831
C	-3.552812	3.224555	-0.408250
C	-0.166480	1.549355	-0.500694
C	-4.104014	4.322298	-0.910112
C	1.324582	-0.050420	-1.406517
C	2.157543	-0.642011	-0.299529
C	1.109844	-0.993767	-2.505401
C	1.858230	-1.906647	0.196541
C	3.180029	0.106894	0.265061
C	2.596950	-2.432377	1.242235
C	3.909768	-0.405291	1.328143
C	3.613501	-1.664454	1.800071
C	2.043535	-4.719110	1.007975
C	2.654438	-4.941503	-0.219207
C	1.118280	-5.618707	1.515749
C	2.316364	-6.075300	-0.944391
C	0.800562	-6.754027	0.784457
C	1.390237	-6.983770	-0.450527
H	-1.491952	3.896272	-0.265654
H	-2.197341	0.883289	-0.175366
H	-2.452832	1.138684	2.910109
H	-3.368652	2.638675	2.787810
H	-3.652192	1.329546	1.640894
H	0.053167	3.582912	1.529471
H	-1.071648	3.735323	2.867923
H	-0.126684	2.261345	2.684125
H	-4.193200	2.354652	-0.322878
H	1.830297	0.822308	-1.829275
H	1.052492	-2.491654	-0.232272
H	3.412577	1.092266	-0.116626
H	4.709362	0.166647	1.780564
H	3.387847	-4.249252	-0.613418
H	0.656753	-5.433131	2.477411
H	2.787920	-6.247522	-1.903208
H	0.079928	-7.456442	1.182742
H	1.132911	-7.865252	-1.022694

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	1.721160
Cl2	C15	1.722861
F3	C23	1.334951
O4	C14	1.344451
O4	C16	1.426349
O5	C14	1.203844
O6	C21	1.356255
O6	C24	1.372126
N7	C18	1.148422
C8	C9	1.500754
C8	C12	1.508844
C8	C11	1.509658
C8	C10	1.517941
C9	C13	1.468896
C9	H30	1.084198
C9	C10	1.518137
C10	C14	1.472525
C10	H31	1.083901
C11	H32	1.091381
C11	H34	1.089257
C11	H33	1.091693
C12	H36	1.091605
C12	H35	1.087105
C12	H37	1.091750
C13	C15	1.326925
C13	H38	1.083567
C16	H39	1.093676
C16	C17	1.506395
C16	C18	1.464091
C17	C20	1.387479
C17	C19	1.391035
C19	H40	1.084125
C19	C21	1.384043
C20	H41	1.081999
C20	C22	1.387442
C21	C23	1.390778
C22	C23	1.376946
C22	H42	1.082196
C24	C26	1.386797
C24	C25	1.388754
C25	C27	1.387689
C25	H43	1.082822
C26	C28	1.387330
C26	H44	1.082700
C27	H45	1.082292
C27	C29	1.388139
C28	C29	1.387690
C28	H46	1.082281
C29	H47	1.081944

Solvation input


CPCM Dielectric	-0.03099775Eh
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	-2149.93922915	Eh
Nuclear Repulsion	2849.11206207	Eh
Electronic Energy	-4999.05129122	Eh
One Electron Energy	-8611.29992167	Eh
Two Electron Energy	3612.24863045	Eh
Potential Energy	-4293.40118293	Eh
Kinetic Energy	2143.46195378	Eh
Virial Ratio	2.00302188
Dispersion correction	-0.023267453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.16239	-9.32774	-0.16534
y	-21.14781	21.05676	-0.09104
z	13.02152	-11.75812	1.26340
μ [Debye]			3.24695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93922915	Eh
Final Single Point Energy	-2149.96249661
CPCM Dielectric	-0.03099775	Eh
Nuclear Repulsion	2849.11206207	Eh
Dispersion correction	-0.023267453	Eh

Report data

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