Cyfluthrin_CONF39_octanol

Title:	Cyfluthrin_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455146
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_CONF39_octanol
Cl	-3.396364	4.851738	1.037259
Cl	-5.406085	4.267448	-0.945403
F	4.514311	-2.571869	2.239566
O	0.749056	0.704539	-1.532269
O	0.770173	1.939532	0.328529
O	2.747661	-3.618588	0.552888
N	2.836475	0.023984	-3.993386
C	-2.075172	0.599422	0.655631
C	-2.206122	2.039830	0.252751
C	-1.306208	1.116934	-0.545790
C	-3.189702	-0.373341	0.355577
C	-1.362720	0.297992	1.950830
C	-3.417927	2.562194	-0.390563
C	0.151933	1.320901	-0.498069
C	-3.987316	3.731689	-0.127797
C	2.168970	0.775314	-1.581438
C	2.822565	-0.126844	-0.563004
C	2.522158	0.357451	-2.940367
C	2.452265	-1.464954	-0.497189
C	3.777984	0.380485	0.304558
C	3.027413	-2.293736	0.451408
C	4.369445	-0.448578	1.245728
C	3.977399	-1.767199	1.318921
C	1.442503	-4.035112	0.477374
C	0.418719	-3.353539	1.121818
C	1.189275	-5.200944	-0.228807
C	-0.874235	-3.850370	1.046855
C	-0.107821	-5.691037	-0.286575
C	-1.144503	-5.016855	0.343288
H	-1.681244	2.733684	0.899669
H	-1.683083	0.782588	-1.505780
H	-3.976197	-0.296029	1.108609
H	-3.644970	-0.218873	-0.621995
H	-2.810256	-1.396682	0.377420
H	-0.830475	-0.653135	1.889081
H	-0.649484	1.065776	2.242110
H	-2.094825	0.212788	2.755810
H	-3.890731	1.951327	-1.150397
H	2.518583	1.804908	-1.452893
H	1.717223	-1.869265	-1.184444
H	4.064713	1.422708	0.253819
H	5.113159	-0.067963	1.933562
H	0.622393	-2.450697	1.684453
H	1.999551	-5.721123	-0.724066
H	-1.673353	-3.322910	1.551920
H	-0.306558	-6.602577	-0.835298
H	-2.155171	-5.399425	0.290428

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	1.720782
Cl2	C15	1.722911
F3	C23	1.335423
O4	C16	1.422527
O4	C14	1.343885
O5	C14	1.203407
O6	C24	1.372090
O6	C21	1.357863
N7	C18	1.148410
C8	C12	1.508638
C8	C9	1.501411
C8	C10	1.517411
C8	C11	1.509463
C9	H30	1.084174
C9	C13	1.468056
C9	C10	1.516328
C10	H31	1.084160
C10	C14	1.473111
C11	H34	1.091642
C11	H33	1.089393
C11	H32	1.091608
C12	H36	1.087677
C12	H35	1.091669
C12	H37	1.091435
C13	C15	1.327015
C13	H38	1.083536
C16	C17	1.509398
C16	H39	1.094905
C16	C18	1.464937
C17	C20	1.386677
C17	C19	1.389961
C19	C21	1.384742
C19	H40	1.084469
C20	C22	1.386713
C20	H41	1.082135
C21	C23	1.390070
C22	H42	1.082171
C22	C23	1.377613
C24	C25	1.388518
C24	C26	1.386355
C25	H43	1.083127
C25	C27	1.387152
C26	C28	1.387799
C26	H44	1.082781
C27	H45	1.082541
C27	C29	1.388790
C28	C29	1.387789
C28	H46	1.082358
C29	H47	1.081944

Solvation input


CPCM Dielectric	-0.03353195Eh
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	-2149.93858304	Eh
Nuclear Repulsion	2954.99382403	Eh
Electronic Energy	-5104.93240707	Eh
One Electron Energy	-8822.55144093	Eh
Two Electron Energy	3717.61903386	Eh
Potential Energy	-4293.40629842	Eh
Kinetic Energy	2143.46771537	Eh
Virial Ratio	2.00301888
Dispersion correction	-0.026014126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33887	-0.84948	-1.18836
y	-26.64394	26.16760	-0.47634
z	4.52830	-3.71200	0.81630
μ [Debye]			3.85938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93858304	Eh
Final Single Point Energy	-2149.96459717
CPCM Dielectric	-0.03353195	Eh
Nuclear Repulsion	2954.99382403	Eh
Dispersion correction	-0.026014126	Eh

Report data

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