Cyfluthrin_CONF278_octanol

Title:	Cyfluthrin_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455105
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_CONF278_octanol
Cl	-2.355906	3.979981	-2.034539
Cl	-5.118729	4.435817	-1.329786
F	4.581920	-2.152527	2.401598
O	0.283422	0.642118	-1.238360
O	0.806237	2.305471	0.157734
O	2.204671	-3.086789	1.780370
N	1.733679	-0.920194	-3.753283
C	-1.959490	1.354677	1.419115
C	-2.080524	2.682877	0.752082
C	-1.460542	1.539542	-0.009992
C	-3.188252	0.490587	1.558747
C	-0.979511	1.194544	2.553963
C	-3.389590	3.219734	0.319716
C	-0.022889	1.574532	-0.318943
C	-3.593061	3.798730	-0.854519
C	1.659203	0.500220	-1.560430
C	2.440007	-0.195315	-0.470646
C	1.681577	-0.296050	-2.790550
C	1.913881	-1.336752	0.126398
C	3.674380	0.299078	-0.082862
C	2.639985	-1.997927	1.102719
C	4.405799	-0.359111	0.895819
C	3.887394	-1.498287	1.466538
C	1.359088	-3.991312	1.189453
C	0.305477	-4.458790	1.959841
C	1.577286	-4.476141	-0.093716
C	-0.539057	-5.429163	1.439585
C	0.716364	-5.436526	-0.604945
C	-0.341883	-5.916848	0.155120
H	-1.376213	3.439253	1.090404
H	-2.072854	1.063052	-0.767306
H	-3.870114	0.585747	0.713248
H	-2.907287	-0.560793	1.638035
H	-3.739883	0.752141	2.463698
H	-0.577673	0.180239	2.582855
H	-0.142739	1.887407	2.499834
H	-1.486491	1.373267	3.503584
H	-4.224575	3.162915	1.009128
H	2.115762	1.468120	-1.791985
H	0.941145	-1.712254	-0.168188
H	4.074289	1.195095	-0.539228
H	5.372993	0.009537	1.211778
H	0.154977	-4.072848	2.960513
H	2.407866	-4.119429	-0.690507
H	-1.358105	-5.799209	2.042870
H	0.882819	-5.815679	-1.604980
H	-1.004952	-6.669632	-0.250322

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	1.719259
Cl2	C15	1.720297
F3	C23	1.335939
O4	C16	1.420084
O4	C14	1.344823
O5	C14	1.203720
O6	C21	1.354374
O6	C24	1.371990
N7	C18	1.148532
C8	C9	1.491207
C8	C10	1.524950
C8	C11	1.508643
C8	C12	1.507939
C9	C13	1.479463
C9	H30	1.087484
C9	C10	1.507431
C10	C14	1.470891
C10	H31	1.084202
C11	H34	1.091624
C11	H33	1.091159
C11	H32	1.090348
C12	H35	1.091386
C12	H37	1.091215
C12	H36	1.087739
C13	H38	1.084305
C13	C15	1.324939
C16	C18	1.465518
C16	H39	1.094940
C16	C17	1.510316
C17	C19	1.391456
C17	C20	1.385091
C19	C21	1.384768
C19	H40	1.083512
C20	H41	1.082148
C20	C22	1.387805
C21	C23	1.392133
C22	H42	1.082218
C22	C23	1.375567
C24	C25	1.386409
C24	C26	1.388954
C25	H43	1.083026
C25	C27	1.387634
C26	H44	1.083174
C26	C28	1.387401
C27	C29	1.388007
C27	H45	1.082463
C28	H46	1.082374
C28	C29	1.388631
C29	H47	1.082002

Solvation input


CPCM Dielectric	-0.03141753Eh
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	-2149.93701928	Eh
Nuclear Repulsion	2963.43544045	Eh
Electronic Energy	-5113.37245973	Eh
One Electron Energy	-8840.20782034	Eh
Two Electron Energy	3726.83536061	Eh
Potential Energy	-4293.41765966	Eh
Kinetic Energy	2143.48064038	Eh
Virial Ratio	2.00301210
Dispersion correction	-0.025280681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44434	-0.57526	-1.01960
y	-22.20778	22.21464	0.00685
z	17.23340	-15.81585	1.41755
μ [Debye]			4.43840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93701928	Eh
Final Single Point Energy	-2149.96229996
CPCM Dielectric	-0.03141753	Eh
Nuclear Repulsion	2963.43544045	Eh
Dispersion correction	-0.025280681	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License